SciTegic01311115422D

 22 23  0  0  0  0            999 V2000
   -1.7877   -7.0473    0.0000 C   0  0
   -1.7750   -5.8473    0.0000 N   0  0
   -2.8080   -5.2367    0.0000 C   0  0
   -0.4678   -5.1099    0.0000 C   0  0
   -0.4519   -3.6092    0.0000 C   0  0
    0.8553   -2.8717    0.0000 C   0  0
    0.8711   -1.3689    0.0000 C   0  0
   -0.4685   -0.7027    0.0000 C   0  0
   -1.6103   -1.7210    0.0000 C   0  0
   -3.0468   -1.2239    0.0000 C   0  0
   -3.3438    0.1828    0.0000 C   0  0
   -2.2179    1.1859    0.0000 C   0  0
   -0.7959    0.7357    0.0000 C   0  0
    0.1632    1.9447    0.0000 C   0  0
    1.6874    1.9125    0.0000 O   0  0
    2.5803    0.7266    0.0000 C   0  0
    4.0204    1.1318    0.0000 C   0  0
    5.1026    0.0665    0.0000 C   0  0
    4.7620   -1.3267    0.0000 C   0  0
    3.3050   -1.7938    0.0000 C   0  0
    2.2225   -0.7440    0.0000 C   0  0
    7.6180   -2.7095    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 21 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264608

> <NCC_ISM>
CN(C)CC/C=C/1\c2ccccc2COc3ccccc13.Cl

> <NCC_STRUCTURE_ID>
CPD000058230

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C19H21NO.HCl

> <NCC_STRUCTURE_REAL_AMW>
315.8440

> <NCC_PARENT_AMW>
279.3831

> <NCC_PARENT_EMW>
279.1623

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-9587

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169945

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
6.6E-3

> <NCC_ALOGP>
4.25

> <NCC_STRUCTURE_SYNONYMS>
CPD000058230
DOXEPIN HYDROCHLORIDE

> <NCC_SSSR>
3

> <NCC_TPSA>
12.47

> <NCC_ALOGS>
-3.95

> <PUBCHEM_CID>
6419921

$$$$

  SciTegic01311115422D

 36 39  0  0  0  0            999 V2000
   -5.2030    4.9560    0.0000 O   0  0
   -5.2049    3.7560    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
   -3.9091    1.5019    0.0000 N   0  0
   -5.2118    0.7566    0.0000 C   0  0
   -6.5090    1.5113    0.0000 C   0  0
   -7.5506    0.9154    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 N   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2919   -2.9980    0.0000 N   0  0
    0.0099   -3.7437    0.0000 C   0  0
    0.0151   -5.2437    0.0000 C   0  0
   -1.2813   -5.9982    0.0000 C   0  0
   -2.5829   -5.2528    0.0000 C   0  0
   -2.5882   -3.7528    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2964    2.9980    0.0000 N   0  0
   -0.0014    3.7503    0.0000 C   0  0
    0.0011    5.2503    0.0000 C   0  0
    1.3014    5.9981    0.0000 C   0  0
    2.5992    5.2460    0.0000 C   0  0
    2.5967    3.7460    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 N   0  0
    3.8942   -1.4964    0.0000 N   0  0
    5.1929   -0.7441    0.0000 C   0  0
    6.4942   -1.4919    0.0000 C   0  0
    7.5325   -0.8904    0.0000 O   0  0
    3.8999   -2.9972    0.0000 C   0  0
    5.2020   -3.7435    0.0000 C   0  0
    5.2066   -4.9435    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 21 28  1  0
 28 17  1  0
 28 29  2  0
 29  8  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264609

> <NCC_ISM>
OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO

> <NCC_STRUCTURE_ID>
CPD000058382

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C24H40N8O4

> <NCC_STRUCTURE_REAL_AMW>
504.6352

> <NCC_PARENT_AMW>
504.6352

> <NCC_PARENT_EMW>
504.3172

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-9902

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169946

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
12

> <NCC_NUM_ROTATABLEBONDS>
7

> <NCC_WATER_SOLUBILITY>
2.0E-1

> <NCC_ALOGP>
1.52

> <NCC_STRUCTURE_SYNONYMS>
CPD000058382
DIPYRIDAMOLE

> <NCC_SSSR>
4

> <NCC_TPSA>
145.44

> <NCC_ALOGS>
-2.77

> <PUBCHEM_CID>
3108

$$$$

  SciTegic01311115422D

 13 13  0  0  0  0            999 V2000
    3.6387   -0.8963    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6024   -2.6977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 C   0  0
   -3.6387   -0.8963    0.0000 C   0  0
   -2.6024   -2.6978    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
 12 13  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264610

> <NCC_ISM>
CC(C)c1cccc(C(C)C)c1O

> <NCC_STRUCTURE_ID>
CPD000059151

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C12H18O

> <NCC_STRUCTURE_REAL_AMW>
178.2754

> <NCC_PARENT_AMW>
178.2754

> <NCC_PARENT_EMW>
178.1357

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-9954

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169947

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
1

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
9.3E-4

> <NCC_ALOGP>
3.81

> <NCC_STRUCTURE_SYNONYMS>
CPD000059151
Propofol
2078-54-8

> <NCC_SSSR>
1

> <NCC_TPSA>
20.23

> <NCC_ALOGS>
-3.04

> <PUBCHEM_CID>
4943

$$$$

  SciTegic01311115422D

 19 19  0  0  0  0            999 V2000
    6.2387   -0.8917    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8969    0.4545    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6024   -2.6977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8916    4.9570    0.0000 O   0  0
   -4.9336    3.1588    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  2  0
 18  7  1  0
 18 19  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264611

> <NCC_ISM>
CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl

> <NCC_STRUCTURE_ID>
CPD000058600

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C13H12Cl2O4

> <NCC_STRUCTURE_REAL_AMW>
303.1426

> <NCC_PARENT_AMW>
303.1426

> <NCC_PARENT_EMW>
302.0112

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
E-7807

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169948

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
4.8E-1

> <NCC_ALOGP>
3.43

> <NCC_STRUCTURE_SYNONYMS>
CPD000058600
ETHACRYNIC ACID

> <NCC_SSSR>
1

> <NCC_TPSA>
63.60

> <NCC_ALOGS>
-4.18

> <PUBCHEM_CID>
3278

$$$$

  SciTegic01311115422D

 19 19  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.9336   -3.1588    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.5548   -3.6021    0.0000 O   0  0
    2.5973   -1.5031    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 N   0  3
   -2.5956    2.7031    0.0000 O   0  0
   -3.6375    0.9049    0.0000 O   0  5
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 C   0  0
   -3.6384   -0.9011    0.0000 F   0  0
   -2.5984   -2.7004    0.0000 F   0  0
   -3.6377   -2.1009    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  CHG  2  11   1  13  -1
M  END
> <NCC_SAMPLE_ID>
SAM002264612

> <NCC_ISM>
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F

> <NCC_STRUCTURE_ID>
CPD000058187

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C11H11F3N2O3

> <NCC_STRUCTURE_REAL_AMW>
276.2159

> <NCC_PARENT_AMW>
276.2159

> <NCC_PARENT_EMW>
276.0721

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-262

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169949

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
2.6E-5

> <NCC_ALOGP>
2.55

> <NCC_STRUCTURE_SYNONYMS>
CPD000058187
FLUTAMIDE
13311-84-7

> <NCC_SSSR>
1

> <NCC_TPSA>
72.24

> <NCC_ALOGS>
-4.69

> <PUBCHEM_CID>
3397

$$$$

  SciTegic01311115422D

 25 26  0  0  0  0            999 V2000
    5.1877   -7.2109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.2297   -5.4127    0.0000 C   0  0
    3.8912   -5.2578    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.9336   -3.1588    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.5548   -3.6021    0.0000 C   0  0
    1.5568   -2.4023    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6024    2.6977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.5291   -1.3672    0.0000 Cl  0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 19  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264613

> <NCC_ISM>
CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2

> <NCC_STRUCTURE_ID>
CPD000058299

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C20H21ClO4

> <NCC_STRUCTURE_REAL_AMW>
360.8386

> <NCC_PARENT_AMW>
360.8386

> <NCC_PARENT_EMW>
360.1128

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-3539

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169950

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
4.3E-6

> <NCC_ALOGP>
4.86

> <NCC_STRUCTURE_SYNONYMS>
CPD000058299
FENOFIBRATE
49562-28-9

> <NCC_SSSR>
2

> <NCC_TPSA>
52.60

> <NCC_ALOGS>
-5.72

> <PUBCHEM_CID>
3339

$$$$

  SciTegic01311115422D

 21 22  0  0  0  0            999 V2000
    2.5984   -2.7004    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6384   -0.9011    0.0000 O   0  0
    3.6377   -2.1009    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0031    3.0008    0.0000 C   0  0
    1.0432    3.5994    0.0000 O   0  0
   -1.0351    3.6026    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 C   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 11 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264614

> <NCC_ISM>
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl

> <NCC_STRUCTURE_ID>
CPD000058202

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C12H11ClN2O5S

> <NCC_STRUCTURE_REAL_AMW>
330.7434

> <NCC_PARENT_AMW>
330.7434

> <NCC_PARENT_EMW>
330.0077

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-4167

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169951

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
4.6E-2

> <NCC_ALOGP>
2.35

> <NCC_STRUCTURE_SYNONYMS>
CPD000058202
FUROSEMIDE
54-31-9

> <NCC_SSSR>
2

> <NCC_TPSA>
122.63

> <NCC_ALOGS>
-3.44

> <PUBCHEM_CID>
3440

$$$$

  SciTegic01311115422D

  9  9  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264615

> <NCC_ISM>
Oc1ncc(F)c(O)n1

> <NCC_STRUCTURE_ID>
CPD000038082

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C4H3FN2O2

> <NCC_STRUCTURE_REAL_AMW>
130.0786

> <NCC_PARENT_AMW>
130.0786

> <NCC_PARENT_EMW>
130.0178

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-599

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169952

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
7.7E0

> <NCC_ALOGP>
0.32

> <NCC_STRUCTURE_SYNONYMS>
CPD000038082
5-FLUOROURACIL
51-21-8

> <NCC_SSSR>
1

> <NCC_TPSA>
66.24

> <NCC_ALOGS>
-0.98

> <PUBCHEM_CID>
3385

$$$$

  SciTegic01311115422D

 32 34  0  0  1  0            999 V2000
   -3.6486    1.3517    0.0000 N   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 N   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2928   -2.6973    0.0000 O   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8942   -1.4964    0.0000 C   0  0
    5.1929   -0.7441    0.0000 N   0  0
    6.4942   -1.4919    0.0000 C   0  0
    7.7933   -0.7419    0.0000 C   0  0
    9.0923   -1.4919    0.0000 C   0  0
    9.0923   -2.9919    0.0000 C   0  0
    7.7933   -3.7419    0.0000 C   0  0
    6.4943   -2.9919    0.0000 C   0  0
   10.3906   -3.7449    0.0000 C   0  0
   11.4308   -3.1467    0.0000 O   0  0
   10.3885   -5.2457    0.0000 N   0  0
   11.6867   -5.9988    0.0000 C   0  0  1  0  0  0
   11.6846   -7.4996    0.0000 C   0  0
   12.9828   -8.2527    0.0000 C   0  0
   12.9807   -9.7535    0.0000 C   0  0
   14.0187  -10.3556    0.0000 O   0  0
   11.9405  -10.3517    0.0000 O   0  0
   12.9893   -5.2533    0.0000 C   0  0
   14.0266   -5.8565    0.0000 O   0  0
   12.9934   -4.0533    0.0000 O   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  2  0
 26 28  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31  6  1  0
 31 32  2  0
 32  2  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264616

> <NCC_ISM>
Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2n1

> <NCC_STRUCTURE_ID>
CPD000471860

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C19H19N7O6

> <NCC_STRUCTURE_REAL_AMW>
441.4043

> <NCC_PARENT_AMW>
441.4043

> <NCC_PARENT_EMW>
441.1396

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-9010

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169953

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
7

> <NCC_NUM_HACCEPTORS>
13

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
2.3E0

> <NCC_ALOGP>
0.01

> <NCC_STRUCTURE_SYNONYMS>
CPD000471860
Folic acid
59-30-3

> <NCC_SSSR>
3

> <NCC_TPSA>
213.54

> <NCC_ALOGS>
-3.58

> <PUBCHEM_CID>
6037

$$$$

  SciTegic01311115422D

 26 29  0  0  1  0            999 V2000
    2.0413    2.9885    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0  2  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  1  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  2  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    3.3384    1.3372    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    6.9395    3.1157    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264617

> <NCC_ISM>
C[C@@]12C[C@H](O)[C@H]3[C@@H](CC/C/4=C/C(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO

> <NCC_STRUCTURE_ID>
CPD000653523

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C21H30O5

> <NCC_STRUCTURE_REAL_AMW>
362.4680

> <NCC_PARENT_AMW>
362.4680

> <NCC_PARENT_EMW>
362.2093

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
H-1113

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169954

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
4.4E-4

> <NCC_STRUCTURE_SYNONYMS>
CPD000653523
HYDROCORTISONE

> <NCC_SSSR>
4

> <NCC_TPSA>
94.83

> <PUBCHEM_CID>
5754

$$$$

  SciTegic01311115422D

 29 32  0  0  1  0            999 V2000
    8.5099    1.3246    0.0000 C   0  0
    8.5033    2.5246    0.0000 C   0  0
    9.5395    3.1300    0.0000 O   0  0
    7.1993    3.2675    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    2.2469    3.1060    0.0000 O   0  0
    4.5625    1.8067    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
   -0.4562    1.7885    0.0000 C   0  0  1  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    1.0061    1.1862    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  1
 24 22  1  1
 24 13  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 12  1  0
 28  8  1  0
 28 29  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002264618

> <NCC_ISM>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC/C/4=C/C(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

> <NCC_STRUCTURE_ID>
CPD000653536

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C23H32O6

> <NCC_STRUCTURE_REAL_AMW>
404.5054

> <NCC_PARENT_AMW>
404.5054

> <NCC_PARENT_EMW>
404.2198

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
H-9547

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169955

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
5.7E-5

> <NCC_STRUCTURE_SYNONYMS>
CPD000653536
Cortell

> <NCC_SSSR>
4

> <NCC_TPSA>
100.90

> <PUBCHEM_CID>
5744

$$$$

  SciTegic01311115422D

 15 15  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.5548   -3.6021    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6024    2.6977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.9395    1.3433    0.0000 O   0  0
   -3.8969   -0.4545    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264619

> <NCC_ISM>
CC(C)Cc1ccc(cc1)C(C)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000058184

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C13H18O2

> <NCC_STRUCTURE_REAL_AMW>
206.2858

> <NCC_PARENT_AMW>
206.2858

> <NCC_PARENT_EMW>
206.1306

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
I-6117

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169956

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
9.2E-2

> <NCC_ALOGP>
3.50

> <NCC_STRUCTURE_SYNONYMS>
CPD000058184
IBUPROFEN
15687-27-1

> <NCC_SSSR>
1

> <NCC_TPSA>
37.30

> <NCC_ALOGS>
-3.46

> <PUBCHEM_CID>
3672

$$$$

  SciTegic01311115422D

 19 20  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.6331   -3.6060    0.0000 O   0  0
    1.5548   -3.6021    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.6375   -0.9049    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264620

> <NCC_ISM>
CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2

> <NCC_STRUCTURE_ID>
CPD000040181

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C16H14O3

> <NCC_STRUCTURE_REAL_AMW>
254.2862

> <NCC_PARENT_AMW>
254.2862

> <NCC_PARENT_EMW>
254.0942

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
K-4804

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169957

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
3.5E-1

> <NCC_ALOGP>
3.28

> <NCC_STRUCTURE_SYNONYMS>
CPD000040181
KETOPROFEN
15962-46-6

> <NCC_SSSR>
2

> <NCC_TPSA>
54.37

> <NCC_ALOGS>
-4.07

> <PUBCHEM_CID>
3825

$$$$

  SciTegic01311115422D

 34 36  0  0  1  0            999 V2000
   -5.5462    3.0925    0.0000 C   0  0
   -4.5061    2.4940    0.0000 N   0  0
   -3.4679    3.0958    0.0000 C   0  0
   -4.5030    0.9935    0.0000 C   0  0  1  0  0  0
   -3.2050    0.2243    0.0000 C   0  0  2  0  0  0
   -1.9070    0.9935    0.0000 C   0  0
   -0.6089    0.2243    0.0000 C   0  0  2  0  0  0
    0.6891    0.9935    0.0000 C   0  0
    1.9711    0.2243    0.0000 C   0  0
    3.2691    0.9935    0.0000 C   0  0
    4.5671    0.2243    0.0000 C   0  0
    4.5671   -1.2660    0.0000 C   0  0
    3.2691   -2.0191    0.0000 C   0  0
    3.2691   -3.2191    0.0000 O   0  0
    1.9711   -1.2660    0.0000 C   0  0
    0.6891   -2.0191    0.0000 C   0  0
   -0.6089   -1.2660    0.0000 C   0  0
   -1.9070   -2.0191    0.0000 C   0  0
   -1.9070   -3.2191    0.0000 O   0  0
   -3.2050   -1.2660    0.0000 C   0  0  1  0  0  0
   -3.2050   -2.4660    0.0000 O   0  0
   -4.5030   -2.0191    0.0000 C   0  0
   -5.8010   -1.2660    0.0000 C   0  0
   -7.1046   -2.0099    0.0000 C   0  0
   -8.1411   -1.4053    0.0000 O   0  0
   -7.1103   -3.2099    0.0000 N   0  0
   -5.8010    0.2243    0.0000 C   0  0
   -6.8436    0.8184    0.0000 O   0  0
   -4.5030   -3.2191    0.0000 O   0  0
    0.6923   -3.2191    0.0000 O   0  0
    3.2722    2.4940    0.0000 N   0  0
    4.3122    3.0925    0.0000 C   0  0
    2.2340    3.0958    0.0000 C   0  0
    7.0730   -0.1366    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  9  1  0
 15 16  1  0
 16 17  2  3
 17  7  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  5  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27  4  1  0
 27 28  2  0
 22 29  1  0
 16 30  1  0
 10 31  1  0
 31 32  1  0
 31 33  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264621

> <NCC_ISM>
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O)N(C)C.Cl

> <NCC_STRUCTURE_ID>
CPD001906766

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C23H27N3O7.HCl

> <NCC_STRUCTURE_REAL_AMW>
493.9372

> <NCC_PARENT_AMW>
457.4763

> <NCC_PARENT_EMW>
457.1849

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-4482

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169958

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
9

> <NCC_ALOGP>
-0.02

> <NCC_STRUCTURE_SYNONYMS>
CPD001906766
MINOCYCLINE HYDROCHLORIDE

> <NCC_TPSA>
164.63

> <PUBCHEM_CID>
5362501

$$$$

  SciTegic01311115422D

 29 30  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 O   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -5.1894    6.0109    0.0000 N   0  0
   -5.3273    7.4917    0.0000 C   0  0
   -6.7945    7.8036    0.0000 C   0  0
   -7.5445    6.5046    0.0000 N   0  0
   -6.5408    5.3898    0.0000 C   0  0
   -5.1943    3.0089    0.0000 C   0  0
   -5.1950    1.5088    0.0000 C   0  0
   -6.4943    0.7593    0.0000 C   0  0
   -7.7931    1.5098    0.0000 C   0  0
   -8.8325    0.9102    0.0000 Cl  0  0
   -7.7925    3.0098    0.0000 C   0  0
   -6.4932    3.7593    0.0000 C   0  0
   -6.4929    4.7593    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3987    3.9762    0.0000 O   0  0
    6.3987    2.7762    0.0000 N   0  3
    5.3593    2.1766    0.0000 O   0  0
    7.4381    2.1766    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  CHG  2  27   1  29  -1
M  END
> <NCC_SAMPLE_ID>
SAM002264623

> <NCC_ISM>
Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1.O[N+](=O)[O-]

> <NCC_STRUCTURE_ID>
CPD000058733

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C18H14Cl4N2O.HNO3

> <NCC_STRUCTURE_REAL_AMW>
479.1476

> <NCC_PARENT_AMW>
416.1348

> <NCC_PARENT_EMW>
413.9860

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-5486

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169959

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
3.0E-7

> <NCC_ALOGP>
5.86

> <NCC_STRUCTURE_SYNONYMS>
CPD000058733
MICONAZOLE NITRATE

> <NCC_SSSR>
3

> <NCC_TPSA>
27.05

> <NCC_ALOGS>
-5.74

> <PUBCHEM_CID>
68553

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
    1.5548   -3.6021    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.5568   -2.4023    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8902   -5.2570    0.0000 C   0  0
    5.1877   -6.0097    0.0000 C   0  0
    6.4883   -5.2623    0.0000 C   0  0
    6.4914   -3.7623    0.0000 N   0  0
    5.1939   -3.0097    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002297829

> <NCC_ISM>
CC(C)(C(=O)c1cccnc1)c2cccnc2

> <NCC_STRUCTURE_ID>
CPD000059134

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C14H14N2O

> <NCC_STRUCTURE_REAL_AMW>
226.2788

> <NCC_PARENT_AMW>
226.2788

> <NCC_PARENT_EMW>
226.1106

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-8981

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169960

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.7E-2

> <NCC_ALOGP>
2.09

> <NCC_STRUCTURE_SYNONYMS>
CPD000059134
METYRAPONE

> <NCC_SSSR>
2

> <NCC_TPSA>
42.85

> <NCC_ALOGS>
-2.74

> <PUBCHEM_CID>
4174

$$$$

  SciTegic01311115422D

 21 23  0  0  0  0            999 V2000
   -1.2928    2.6973    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 O   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8942   -1.4964    0.0000 N   0  0
    5.1929   -0.7441    0.0000 C   0  0
    5.1908    0.4559    0.0000 O   0  0
    6.4942   -1.4919    0.0000 C   0  0
    7.8455   -0.8708    0.0000 C   0  0
    8.8492   -1.9855    0.0000 C   0  0
    8.0993   -3.2846    0.0000 C   0  0
    8.5873   -4.3808    0.0000 O   0  0
    6.6320   -2.9727    0.0000 N   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 13  1  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 21  7  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264625

> <NCC_ISM>
Cc1cc(=O)oc2cc(NC(=O)C3CCC(=O)N3)ccc12

> <NCC_STRUCTURE_ID>
CPD001317860

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C15H14N2O4

> <NCC_STRUCTURE_REAL_AMW>
286.2833

> <NCC_PARENT_AMW>
286.2833

> <NCC_PARENT_EMW>
286.0954

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-3212

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169961

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
4

> <NCC_ALOGP>
0.92

> <NCC_STRUCTURE_SYNONYMS>
CPD001317860
NORFLOXACIN
70458-96-7

> <NCC_TPSA>
84.50

> <PUBCHEM_CID>
5102257

$$$$

  SciTegic01311115422D

 22 23  0  0  1  0            999 V2000
   -5.1634    9.4686    0.0000 C   0  0
   -5.1681    8.2686    0.0000 C   0  0
   -6.2098    7.6730    0.0000 C   0  0
   -6.2049    8.8728    0.0000 C   0  0
   -3.8717    7.5123    0.0000 N   0  0
   -3.8775    6.0115    0.0000 C   0  0
   -2.5812    5.2552    0.0000 C   0  0
   -1.5395    5.8509    0.0000 O   0  0
   -2.5870    3.7544    0.0000 C   0  0
   -1.2907    2.9981    0.0000 O   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0  1  0  0  0
    3.6321   -1.3486    0.0000 O   0  0
    2.5929    0.7486    0.0000 C   0  0  1  0  0  0
    3.6321    1.3486    0.0000 O   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 11  1  0
 22 15  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002264627

> <NCC_ISM>
CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12

> <NCC_STRUCTURE_ID>
CPD000058975

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C17H27NO4

> <NCC_STRUCTURE_REAL_AMW>
309.4073

> <NCC_PARENT_AMW>
309.4073

> <NCC_PARENT_EMW>
309.1940

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-5214

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169962

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
3.0E-1

> <NCC_ALOGP>
1.23

> <NCC_STRUCTURE_SYNONYMS>
CPD000058975
NADOLOL

> <NCC_SSSR>
2

> <NCC_TPSA>
81.95

> <NCC_ALOGS>
-2.13

> <PUBCHEM_CID>
39147

$$$$

  SciTegic01311115422D

 21 21  0  0  0  0            999 V2000
    5.1887   -7.2113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.2302   -5.4128    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    5.1956   -1.5125    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    2.8671    1.3455    0.0000 C   0  0
    9.0023   -3.0060    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264628

> <NCC_ISM>
CN(C)CCOC(c1ccccc1)c2ccccc2C.Cl

> <NCC_STRUCTURE_ID>
CPD000058999

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C18H23NO.HCl

> <NCC_STRUCTURE_REAL_AMW>
305.8490

> <NCC_PARENT_AMW>
269.3881

> <NCC_PARENT_EMW>
269.1779

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
O-4880

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169963

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
4.4E-3

> <NCC_ALOGP>
3.55

> <NCC_STRUCTURE_SYNONYMS>
CPD000058999
Disipal
341-69-5

> <NCC_SSSR>
2

> <NCC_TPSA>
12.47

> <NCC_ALOGS>
-3.95

> <PUBCHEM_CID>
9568

$$$$

  SciTegic01311115422D

 26 29  0  0  0  0            999 V2000
   -3.6307    0.6000    0.0000 C   0  0
   -2.5914    0.0000    0.0000 C   0  0
   -2.5914   -1.4965    0.0000 C   0  0
   -1.2957   -2.2629    0.0000 O   0  0
    0.0000   -1.4965    0.0000 C   0  0
    1.2957   -2.2629    0.0000 C   0  0
    1.2957   -3.7637    0.0000 N   0  0
    2.5875   -4.5252    0.0000 C   0  0
    2.5739   -6.0251    0.0000 C   0  0
    1.2681   -6.7633    0.0000 N   0  0
    1.2572   -7.9633    0.0000 C   0  0
   -0.0241   -6.0016    0.0000 C   0  0
   -0.0105   -4.5016    0.0000 C   0  0
    2.5914   -1.4965    0.0000 C   0  0
    3.6338   -2.0910    0.0000 F   0  0
    2.5914    0.0000    0.0000 C   0  0
    1.2957    0.7482    0.0000 C   0  0
    1.2957    2.2447    0.0000 C   0  0
    2.3381    2.8392    0.0000 O   0  0
    0.0000    3.0112    0.0000 C   0  0
   -1.2957    2.2447    0.0000 C   0  0
   -1.2957    0.7482    0.0000 N   0  0
    0.0000    0.0000    0.0000 C   0  0
   -0.0031    4.5117    0.0000 C   0  0
   -1.0432    5.1102    0.0000 O   0  0
    1.0351    5.1135    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13  7  1  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22  2  1  0
 22 23  1  0
 23  5  1  0
 23 17  2  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264629

> <NCC_ISM>
CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000058192

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C18H20FN3O4

> <NCC_STRUCTURE_REAL_AMW>
361.3741

> <NCC_PARENT_AMW>
361.3741

> <NCC_PARENT_EMW>
361.1437

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
O-801

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169964

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
6.3E-4

> <NCC_ALOGP>
-0.02

> <NCC_STRUCTURE_SYNONYMS>
CPD000058192
OFLOXACIN

> <NCC_SSSR>
4

> <NCC_TPSA>
75.01

> <NCC_ALOGS>
-2.41

> <PUBCHEM_CID>
4583

$$$$

  SciTegic01311115422D

 18 19  0  0  0  0            999 V2000
   -4.8703    9.4839    0.0000 C   0  0
   -4.8749    8.2840    0.0000 C   0  0
   -5.9166    7.6883    0.0000 C   0  0
   -3.5785    7.5278    0.0000 N   0  0
   -3.5842    6.0270    0.0000 C   0  0
   -2.2878    5.2708    0.0000 C   0  0
   -1.2461    5.8665    0.0000 O   0  0
   -2.2935    3.7700    0.0000 C   0  0
   -0.9971    3.0138    0.0000 O   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 10  1  0
 18 14  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002264631

> <NCC_ISM>
CC(C)NCC(O)COc1cccc2[nH]ccc12

> <NCC_STRUCTURE_ID>
CPD000059120

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C14H20N2O2

> <NCC_STRUCTURE_REAL_AMW>
248.3262

> <NCC_PARENT_AMW>
248.3262

> <NCC_PARENT_EMW>
248.1524

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-1003

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169965

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
1.7E-1

> <NCC_ALOGP>
2.13

> <NCC_STRUCTURE_SYNONYMS>
CPD000059120
PINDOLOL

> <NCC_SSSR>
2

> <NCC_TPSA>
57.28

> <NCC_ALOGS>
-2.47

> <PUBCHEM_CID>
4828

$$$$

  SciTegic01311115422D

 23 26  0  0  0  0            999 V2000
    0.7030    5.0499    0.0000 O   0  0
    1.7447    4.4542    0.0000 C   0  0
    3.0411    5.2104    0.0000 C   0  0
    3.0376    6.7104    0.0000 C   0  0
    4.3349    7.4635    0.0000 C   0  0
    5.6357    6.7165    0.0000 C   0  0
    5.6392    5.2165    0.0000 C   0  0
    4.3420    4.4635    0.0000 C   0  0
    1.7503    2.9537    0.0000 N   0  0
    0.4558    2.1879    0.0000 C   0  0
    0.4558    0.6928    0.0000 C   0  0
    1.7503    0.0000    0.0000 N   0  0
    1.7503   -1.5498    0.0000 C   0  0
    0.4558   -2.2973    0.0000 C   0  0
   -0.8205   -1.5498    0.0000 C   0  0
   -2.1332   -2.2973    0.0000 C   0  0
   -3.4277   -1.5498    0.0000 C   0  0
   -3.4277    0.0000    0.0000 C   0  0
   -2.1332    0.6928    0.0000 C   0  0
   -0.8205    0.0000    0.0000 C   0  0
    3.0631    0.6928    0.0000 C   0  0
    4.0907    0.0732    0.0000 O   0  0
    3.0631    2.1879    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23  9  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264632

> <NCC_ISM>
O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2

> <NCC_STRUCTURE_ID>
CPD000037139

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C19H24N2O2

> <NCC_STRUCTURE_REAL_AMW>
312.4132

> <NCC_PARENT_AMW>
312.4132

> <NCC_PARENT_EMW>
312.1837

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-1997

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169966

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.3E-4

> <NCC_ALOGP>
2.42

> <NCC_STRUCTURE_SYNONYMS>
CPD000037139
PRAZIQUANTEL
55268-74-1

> <NCC_SSSR>
4

> <NCC_TPSA>
40.62

> <NCC_ALOGS>
-2.91

> <PUBCHEM_CID>
4891

$$$$

  SciTegic01311115422D

 12 12  0  0  0  0            999 V2000
    2.8509   -5.8560    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    4.9292   -5.8600    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264634

> <NCC_ISM>
OC(=O)CCCc1ccccc1

> <NCC_STRUCTURE_ID>
CPD000059104

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C10H12O2

> <NCC_STRUCTURE_REAL_AMW>
164.2048

> <NCC_PARENT_AMW>
164.2048

> <NCC_PARENT_EMW>
164.0837

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-3345

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169967

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
6.0E-1

> <NCC_ALOGP>
2.29

> <NCC_STRUCTURE_SYNONYMS>
CPD000059104
Benzenebutanoic Acid
1716-12-7

> <NCC_SSSR>
1

> <NCC_TPSA>
37.30

> <NCC_ALOGS>
-2.51

> <PUBCHEM_CID>
4775

$$$$

  SciTegic01311115422D

 29 32  0  0  1  0            999 V2000
    8.5099    1.3246    0.0000 C   0  0
    8.5033    2.5246    0.0000 C   0  0
    9.5395    3.1300    0.0000 O   0  0
    7.1993    3.2675    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    2.2469    3.1060    0.0000 O   0  0
    4.5625    1.8067    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
   -0.4562    1.7885    0.0000 C   0  0  1  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    1.0061    1.1862    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 21 22  1  0
 22 16  1  0
 22 23  1  1
 24 22  1  1
 24 13  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 12  1  0
 28  8  1  0
 28 29  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002264635

> <NCC_ISM>
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

> <NCC_STRUCTURE_ID>
CPD000058326

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C23H30O6

> <NCC_STRUCTURE_REAL_AMW>
402.4894

> <NCC_PARENT_AMW>
402.4894

> <NCC_PARENT_EMW>
402.2042

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-3891

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169968

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
4.6E-5

> <NCC_ALOGP>
2.08

> <NCC_STRUCTURE_SYNONYMS>
CPD000058326
PREDNISOLONE ACETATE

> <NCC_SSSR>
4

> <NCC_TPSA>
100.90

> <NCC_ALOGS>
-3.97

> <PUBCHEM_CID>
5834

$$$$

  SciTegic01311115422D

 21 22  0  0  0  0            999 V2000
    2.3518    3.1337    0.0000 C   0  0
    1.3173    3.7417    0.0000 C   0  0
    0.0120    3.0009    0.0000 C   0  0
    0.0000    1.5002    0.0000 N   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 S   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    2.5978    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
    1.3293    5.2425    0.0000 N   0  0
    2.3730    5.8348    0.0000 C   0  0
    0.2948    5.8505    0.0000 C   0  0
    6.3968    2.2514    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
 17 12  1  0
  2 18  1  0
 18 19  1  0
 18 20  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264636

> <NCC_ISM>
CC(CN1c2ccccc2Sc3ccccc13)N(C)C.Cl

> <NCC_STRUCTURE_ID>
CPD000058379

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C17H20N2S.HCl

> <NCC_STRUCTURE_REAL_AMW>
320.8813

> <NCC_PARENT_AMW>
284.4204

> <NCC_PARENT_EMW>
284.1347

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-4897

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169969

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.2E-3

> <NCC_ALOGP>
4.52

> <NCC_STRUCTURE_SYNONYMS>
CPD000058379
Phenergan
58-33-3

> <NCC_SSSR>
3

> <NCC_TPSA>
6.48

> <NCC_ALOGS>
-4.07

> <PUBCHEM_CID>
6014

$$$$

  SciTegic01311115422D

 27 30  0  0  0  0            999 V2000
    8.8927    8.0176    0.0000 O   0  0
    7.8467    7.4296    0.0000 C   0  0
    6.5551    8.1941    0.0000 C   0  0
    5.2468    7.4587    0.0000 N   0  0
    3.9549    8.2209    0.0000 C   0  0
    2.6489    7.4832    0.0000 C   0  0
    2.6346    5.9832    0.0000 N   0  0
    1.3293    5.2425    0.0000 C   0  0
    1.3173    3.7417    0.0000 C   0  0
    0.0120    3.0009    0.0000 C   0  0
    0.0000    1.5002    0.0000 N   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 S   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    4.9360    1.3500    0.0000 Cl  0  0
    2.5978    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
    3.9266    5.2210    0.0000 C   0  0
    5.2327    5.9587    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 11  1  0
 25 19  1  0
  7 26  1  0
 26 27  1  0
 27  4  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264637

> <NCC_ISM>
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1

> <NCC_STRUCTURE_ID>
CPD000058180

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C21H26ClN3OS

> <NCC_STRUCTURE_REAL_AMW>
403.9715

> <NCC_PARENT_AMW>
403.9715

> <NCC_PARENT_EMW>
403.1485

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-5379

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169970

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
9.8E-6

> <NCC_ALOGP>
4.16

> <NCC_STRUCTURE_SYNONYMS>
CPD000058180
PERPHENAZINE

> <NCC_SSSR>
4

> <NCC_TPSA>
29.95

> <NCC_ALOGS>
-4.23

> <PUBCHEM_CID>
4748

$$$$

  SciTegic01311115422D

 26 29  0  0  1  0            999 V2000
    2.0413    2.9885    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0  2  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  1  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  2  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    3.3384    1.3372    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    6.9395    3.1157    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264639

> <NCC_ISM>
C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO

> <NCC_STRUCTURE_ID>
CPD000718761

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C21H28O5

> <NCC_STRUCTURE_REAL_AMW>
360.4520

> <NCC_PARENT_AMW>
360.4520

> <NCC_PARENT_EMW>
360.1936

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-7339

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169971

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
3.5E-4

> <NCC_ALOGP>
1.64

> <NCC_STRUCTURE_SYNONYMS>
CPD000718761
Prednisolone
50-24-8

> <NCC_SSSR>
4

> <NCC_TPSA>
94.83

> <NCC_ALOGS>
-3.18

> <PUBCHEM_CID>
5755

$$$$

  SciTegic01311115422D

 17 16  0  0  0  0            999 V2000
   10.1394   -1.3343    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    6.4990   -0.7409    0.0000 N   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2024   -2.6932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    3.8969    0.4545    0.0000 O   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 C   0  0
   12.9003   -0.7504    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264640

> <NCC_ISM>
CCCNC(C)C(=O)Nc1ccccc1C.Cl

> <NCC_STRUCTURE_ID>
CPD000058506

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C13H20N2O.HCl

> <NCC_STRUCTURE_REAL_AMW>
256.7767

> <NCC_PARENT_AMW>
220.3158

> <NCC_PARENT_EMW>
220.1575

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-782

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169972

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
4.5E-2

> <NCC_ALOGP>
1.86

> <NCC_STRUCTURE_SYNONYMS>
CPD000058506
PRILOCAINE HYDROCHLORIDE

> <NCC_SSSR>
1

> <NCC_TPSA>
41.13

> <NCC_ALOGS>
-2.82

> <PUBCHEM_CID>
92163

$$$$

  SciTegic01311115422D

 26 29  0  0  1  0            999 V2000
    2.0413    2.9885    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -1.4997    2.3811    0.0000 O   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  1  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  2  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    3.3384    1.3372    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    6.9395    3.1157    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264641

> <NCC_ISM>
C[C@@]12CC(=O)[C@H]3[C@@H](CC/C/4=C/C(=O)/C=C\[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO

> <NCC_STRUCTURE_ID>
CPD001227202

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C21H26O5

> <NCC_STRUCTURE_REAL_AMW>
358.4360

> <NCC_PARENT_AMW>
358.4360

> <NCC_PARENT_EMW>
358.1780

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-7859

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169973

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
2.8E-4

> <NCC_STRUCTURE_SYNONYMS>
CPD001227202
Prednisone
53-03-2

> <NCC_SSSR>
4

> <NCC_TPSA>
91.67

> <PUBCHEM_CID>
5865

$$$$

  SciTegic01311115422D

  9  8  0  0  0  0            999 V2000
    1.3000    1.9500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2609    1.3502    0.0000 C   0  0
    0.2606    0.1503    0.0000 S   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.2000    0.0000 N   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 O   0  0
    3.9000    1.9500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264642

> <NCC_ISM>
CC(C)(S)C(N)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000059161

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C5H11NO2S

> <NCC_STRUCTURE_REAL_AMW>
149.2085

> <NCC_PARENT_AMW>
149.2085

> <NCC_PARENT_EMW>
149.0510

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-8548

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169974

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
7.5E-2

> <NCC_ALOGP>
-1.70

> <NCC_STRUCTURE_SYNONYMS>
CPD000059161
DL-PENICILLAMINE
52-66-4

> <NCC_SSSR>
0

> <NCC_TPSA>
63.32

> <NCC_ALOGS>
-1.50

> <PUBCHEM_CID>
4727

$$$$

  SciTegic01311115422D

 37 39  0  0  1  0            999 V2000
    0.8454  -13.0077    0.0000 C   0  0
    2.0451  -12.9839    0.0000 C   0  0
    2.7704  -11.6699    0.0000 N   0  0
    1.9930  -10.3871    0.0000 C   0  0
    2.7151   -9.0724    0.0000 C   0  0
    4.2149   -9.0404    0.0000 N   0  0
    4.9348   -7.7236    0.0000 C   0  0
    6.1345   -7.6960    0.0000 O   0  0
    4.1551   -6.4412    0.0000 N   0  0
    4.8750   -5.1243    0.0000 C   0  0  1  0  0  0
    4.0953   -3.8419    0.0000 C   0  0
    2.8956   -3.8695    0.0000 O   0  0
    4.8152   -2.5250    0.0000 N   0  0
    4.0387   -1.2480    0.0000 C   0  0  1  0  0  0
    4.4028    0.2427    0.0000 C   0  0  1  0  0  0
    5.1654    1.5080    0.0000 S   0  0
    4.1948    2.6347    0.0000 C   0  0
    3.3050    3.4400    0.0000 C   0  0
    5.3472    2.9693    0.0000 C   0  0
    2.8254    2.0454    0.0000 C   0  0  1  0  0  0
    2.9467    0.5893    0.0000 N   0  0
    2.5654   -0.9014    0.0000 C   0  0
    1.5390   -1.5231    0.0000 O   0  0
    1.5388    2.8139    0.0000 C   0  0
    1.5558    4.0138    0.0000 O   0  0
    0.4910    2.2290    0.0000 O   0  5
    6.3754   -5.0898    0.0000 C   0  0
    7.0972   -3.7748    0.0000 C   0  0
    8.5969   -3.7423    0.0000 C   0  0
    9.3748   -5.0249    0.0000 C   0  0
    8.6531   -6.3398    0.0000 C   0  0
    7.1534   -6.3723    0.0000 C   0  0
    4.9923  -10.3233    0.0000 C   0  0
    6.1920  -10.2978    0.0000 O   0  0
    4.2701  -11.6380    0.0000 C   0  0
    4.8921  -12.6642    0.0000 O   0  0
   11.8748   -4.3495    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 22 14  1  0
 22 23  2  0
 20 24  1  1
 24 25  2  0
 24 26  1  0
 10 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  6 33  1  0
 33 34  2  0
 33 35  1  0
 35  3  1  0
 35 36  2  0
M  CHG  2  26  -1  37   1
M  END
> <NCC_SAMPLE_ID>
SAM002264643

> <NCC_ISM>
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4ccccc4)C(=O)C1=O.[Na+]

> <NCC_STRUCTURE_ID>
CPD000058579

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C23H26N5O7S.Na+

> <NCC_STRUCTURE_REAL_AMW>
539.5401

> <NCC_PARENT_AMW>
516.5503

> <NCC_PARENT_EMW>
516.1552

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-9261

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169975

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
12

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
6.3E-2

> <NCC_ALOGP>
1.02

> <NCC_STRUCTURE_SYNONYMS>
CPD000058579
PIPERACILLIN SODIUM SALT

> <NCC_SSSR>
4

> <NCC_TPSA>
159.26

> <NCC_ALOGS>
-3.21

> <PUBCHEM_CID>
23666879

$$$$

  SciTegic01311115422D

 24 27  0  0  1  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2985    2.9981    0.0000 C   0  0  2  0  0  0
    2.3387    3.5964    0.0000 O   0  0
    0.0002    3.7511    0.0000 C   0  0  1  0  0  0
   -1.3561    2.9910    0.0000 C   0  0
   -2.6363    3.7835    0.0000 C   0  0  2  0  0  0
   -1.3434    3.6681    0.0000 C   0  0
   -1.2930    5.4273    0.0000 C   0  0
    0.0024    5.2574    0.0000 N   0  0
   -1.2660    6.0287    0.0000 C   0  0
   -2.6279    5.2679    0.0000 C   0  0  2  0  0  0
   -3.9216    6.0371    0.0000 C   0  0
   -3.9072    7.2370    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  1
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 20 21  1  1
 21 22  2  0
 10 23  1  0
 23  6  1  0
 23 24  2  0
 24  3  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264644

> <NCC_ISM>
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1

> <NCC_STRUCTURE_ID>
CPD000857275

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C20H24N2O2

> <NCC_STRUCTURE_REAL_AMW>
324.4242

> <NCC_PARENT_AMW>
324.4242

> <NCC_PARENT_EMW>
324.1837

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
Q-8596

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169976

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
1.7E-2

> <NCC_ALOGP>
2.82

> <NCC_STRUCTURE_SYNONYMS>
CPD000857275
Quinidine hydrochloride monohydrate
6151-40-2

> <NCC_SSSR>
4

> <NCC_TPSA>
45.59

> <NCC_ALOGS>
-2.99

> <PUBCHEM_CID>
441074

$$$$

  SciTegic01311115422D

 22 21  0  0  0  0            999 V2000
   -0.6453   -7.9670    0.0000 C   0  0
    0.0570   -8.9400    0.0000 N   0  0
    1.5502   -8.7888    0.0000 C   0  0
    2.4298  -10.0049    0.0000 C   0  0
    1.8174  -11.3750    0.0000 N   0  3
    2.5207  -12.3473    0.0000 O   0  0
    0.6238  -11.4984    0.0000 O   0  5
    2.1626   -7.4186    0.0000 N   0  0
    1.2830   -6.2026    0.0000 C   0  0
    1.8954   -4.8324    0.0000 C   0  0
    1.0157   -3.6164    0.0000 S   0  0
    1.6281   -2.2462    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7533   -0.1515    0.0000 N   0  0
   -4.8953    0.2169    0.0000 C   0  0
   -3.5017   -1.3249    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 O   0  0
    5.1971   -5.6575    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 13  1  0
M  CHG  2   5   1   7  -1
M  END
> <NCC_SAMPLE_ID>
SAM002264645

> <NCC_ISM>
CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1.Cl

> <NCC_STRUCTURE_ID>
CPD000653467

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C13H22N4O3S.HCl

> <NCC_STRUCTURE_REAL_AMW>
350.8649

> <NCC_PARENT_AMW>
314.4040

> <NCC_PARENT_EMW>
314.1412

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
R-3434

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169977

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
6

> <NCC_WATER_SOLUBILITY>
4.3E-2

> <NCC_ALOGP>
0.91

> <NCC_STRUCTURE_SYNONYMS>
CPD000653467
Ranitidine hydrochloride
56131-49-8

> <NCC_SSSR>
1

> <NCC_TPSA>
83.58

> <NCC_ALOGS>
-3.59

> <PUBCHEM_CID>
3033332

$$$$

  SciTegic01311115422D

 59 63  0  0  1  0            999 V2000
   -7.2302   -0.8046    0.0000 C   0  0
   -6.5219    0.1640    0.0000 O   0  0
   -4.9900    0.0000    0.0000 C   0  0  1  0  0  0
   -4.6200   -1.6300    0.0000 C   0  0
   -5.8600   -3.2000    0.0000 C   0  0
   -4.8700   -4.7400    0.0000 O   0  0
   -2.3800   -4.2600    0.0000 C   0  0  1  0  0  0
   -2.2267   -5.4502    0.0000 C   0  0
   -3.0100   -2.9400    0.0000 O   0  0
   -1.9300   -1.8800    0.0000 C   0  0
   -1.9300   -0.3900    0.0000 C   0  0
   -2.9674    0.2131    0.0000 C   0  0
   -0.6300    0.3100    0.0000 C   0  0
   -0.6300    1.5100    0.0000 O   0  0
    0.6600   -0.3900    0.0000 C   0  0
    1.9500    0.3100    0.0000 C   0  0
    1.9500    1.5100    0.0000 O   0  0
    3.2300   -0.3900    0.0000 C   0  0
    4.1900    0.5300    0.0000 N   0  0
    4.1900    2.1300    0.0000 C   0  0
    3.1522    2.7324    0.0000 O   0  0
    5.4300    2.9200    0.0000 C   0  0
    5.4300    4.5000    0.0000 C   0  0
    3.9200    5.5200    0.0000 C   0  0
    2.2200    4.6900    0.0000 C   0  0
    0.8100    5.4600    0.0000 C   0  0  2  0  0  0
    0.8100    6.6600    0.0000 C   0  0
   -0.7000    4.9800    0.0000 C   0  0  2  0  0  0
   -0.7000    3.7800    0.0000 O   0  0
   -2.2100    5.6200    0.0000 C   0  0  1  0  0  0
   -2.2100    6.8200    0.0000 C   0  0
   -3.5200    5.0300    0.0000 C   0  0  1  0  0  0
   -4.6058    5.5410    0.0000 O   0  0
   -3.1000    3.5700    0.0000 C   0  0  1  0  0  0
   -1.9516    3.2220    0.0000 C   0  0
   -4.3000    2.7200    0.0000 C   0  0  2  0  0  0
   -5.7880    3.1061    0.0000 O   0  0
   -6.1884    4.5526    0.0000 C   0  0
   -7.3499    4.8542    0.0000 O   0  0
   -5.3467    5.4078    0.0000 C   0  0
   -3.7300    1.3600    0.0000 C   0  0  2  0  0  0
   -2.5544    1.1190    0.0000 C   0  0
    6.5322    2.4455    0.0000 C   0  0
    3.2300   -1.8800    0.0000 C   0  0
    4.5074   -2.6667    0.0000 C   0  0
    4.4660   -4.1670    0.0000 N   0  0
    5.7441   -4.9537    0.0000 N   0  0
    5.7049   -6.4533    0.0000 C   0  0
    6.9839   -7.2370    0.0000 C   0  0
    8.3021   -6.5212    0.0000 N   0  0
    9.3253   -7.1482    0.0000 C   0  0
    8.3413   -5.0218    0.0000 C   0  0
    7.0624   -4.2380    0.0000 C   0  0
    1.9500   -2.6500    0.0000 C   0  0
    1.9500   -3.8500    0.0000 O   0  0
    0.6600   -1.8700    0.0000 C   0  0
   -0.6300   -2.6500    0.0000 C   0  0
   -0.9200   -4.0700    0.0000 C   0  0
   -0.1213   -4.9656    0.0000 O   0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41  3  1  0
 41 42  1  6
 22 43  1  0
 18 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 47  1  0
 44 54  2  0
 54 55  1  0
 54 56  1  0
 56 15  1  0
 56 57  2  0
 57 10  1  0
 57 58  1  0
 58  7  1  0
 58 59  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002264646

> <NCC_ISM>
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O

> <NCC_STRUCTURE_ID>
CPD001906767

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C43H58N4O12

> <NCC_STRUCTURE_REAL_AMW>
822.9402

> <NCC_PARENT_AMW>
822.9402

> <NCC_PARENT_EMW>
822.4051

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
R-5160

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169978

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
6

> <NCC_NUM_HACCEPTORS>
15

> <NCC_ALOGP>
3.26

> <NCC_STRUCTURE_SYNONYMS>
CPD001906767
RIFAMPICIN

> <NCC_TPSA>
220.15

> <PUBCHEM_CID>
5458213

$$$$

  SciTegic01311115422D

 22 22  0  0  0  0            999 V2000
    5.2024   -2.6932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   13.0002   -1.4796    0.0000 C   0  0
   14.0386   -0.8781    0.0000 O   0  0
   13.0023   -2.6796    0.0000 O   0  0
   10.4024   -2.6841    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.0531   -2.0753    0.0000 C   0  0
   -1.0530   -2.0754    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  0
 20 22  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264647

> <NCC_ISM>
C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C

> <NCC_STRUCTURE_ID>
CPD000058245

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C20H28O2

> <NCC_STRUCTURE_REAL_AMW>
300.4428

> <NCC_PARENT_AMW>
300.4428

> <NCC_PARENT_EMW>
300.2089

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
R-8595

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169979

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
6.7E-4

> <NCC_ALOGP>
5.66

> <NCC_STRUCTURE_SYNONYMS>
CPD000058245
Retinoic acid
302-79-4

> <NCC_SSSR>
1

> <NCC_TPSA>
37.30

> <NCC_ALOGS>
-4.80

> <PUBCHEM_CID>
444795

$$$$

  SciTegic01311115422D

 29 33  0  0  1  0            999 V2000
    0.2323   -5.2894    0.0000 C   0  0
    1.2773   -4.6995    0.0000 C   0  0
    2.3105   -5.3099    0.0000 O   0  0
    1.2914   -3.1988    0.0000 S   0  0
    0.0000   -2.4353    0.0000 C   0  0  2  0  0  0
   -1.3723   -3.1504    0.0000 C   0  0
   -2.6286   -2.4353    0.0000 C   0  0
   -3.9042   -3.1504    0.0000 C   0  0
   -5.1992   -2.4353    0.0000 C   0  0
   -6.2326   -3.0452    0.0000 O   0  0
   -5.1992   -0.9664    0.0000 C   0  0
   -3.9042   -0.2513    0.0000 C   0  0
   -2.6286   -0.9664    0.0000 C   0  0  1  0  0  0
   -2.6325    0.2336    0.0000 C   0  0
   -1.3723   -0.2513    0.0000 C   0  0  1  0  0  0
   -1.3723    1.2177    0.0000 C   0  0
    0.0000    1.9521    0.0000 C   0  0
    1.1983    1.2177    0.0000 C   0  0  1  0  0  0
    1.2148    2.4175    0.0000 C   0  0
    1.1983   -0.2513    0.0000 C   0  0  1  0  0  0
    3.7496   -0.2513    0.0000 C   0  0
    3.7496    1.2177    0.0000 C   0  0
    2.4740    1.9521    0.0000 C   0  0  1  0  0  0
    3.3630    2.5706    0.0000 C   0  0
    3.4017    3.7882    0.0000 C   0  0
    2.7059    4.2135    0.0000 C   0  0
    2.9605    5.3861    0.0000 O   0  0
    1.2756    4.0395    0.0000 O   0  0
    0.0000   -0.9664    0.0000 C   0  0  2  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  1
 21 22  1  0
 23 22  1  1
 23 18  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 23  1  0
 29 20  1  6
 29  5  1  0
 29 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264648

> <NCC_ISM>
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]54CCC(=O)O5)[C@H]13

> <NCC_STRUCTURE_ID>
CPD000471892

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C24H32O4S

> <NCC_STRUCTURE_REAL_AMW>
416.5776

> <NCC_PARENT_AMW>
416.5776

> <NCC_PARENT_EMW>
416.2021

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
S-1066

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169980

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
4.5E-6

> <NCC_STRUCTURE_SYNONYMS>
CPD000471892
Spironolactone

> <NCC_SSSR>
5

> <NCC_TPSA>
60.44

> <PUBCHEM_CID>
5833

$$$$

  SciTegic01311115422D

 21 22  0  0  0  0            999 V2000
    3.6387   -0.8963    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.3039    3.7494    0.0000 C   0  0
   -2.6005    2.9949    0.0000 C   0  0
   -3.9021    3.7404    0.0000 N   0  0
   -3.9073    5.2404    0.0000 C   0  0
   -4.9486    5.8368    0.0000 N   0  0
   -2.6108    5.9949    0.0000 N   0  0
   -1.3092    5.2494    0.0000 C   0  0
   -0.2721    5.8530    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 O   0  0
   -3.6387   -0.8963    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.0432   -3.5993    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19  3  1  0
 19 20  1  0
 20 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264649

> <NCC_ISM>
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

> <NCC_STRUCTURE_ID>
CPD000035999

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C14H18N4O3

> <NCC_STRUCTURE_REAL_AMW>
290.3230

> <NCC_PARENT_AMW>
290.3230

> <NCC_PARENT_EMW>
290.1378

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-6110

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169981

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
3.8E-3

> <NCC_ALOGP>
1.26

> <NCC_STRUCTURE_SYNONYMS>
CPD000035999
Trimethoprim

> <NCC_SSSR>
2

> <NCC_TPSA>
105.51

> <NCC_ALOGS>
-2.65

> <PUBCHEM_CID>
5578

$$$$

  SciTegic01311115422D

 16 17  0  0  0  0            999 V2000
   -2.0336    5.2872    0.0000 C   0  0
   -0.5336    5.2819    0.0000 C   0  0
   -0.0752    3.8536    0.0000 N   0  0
   -1.2919    2.9980    0.0000 C   0  0
   -2.5022    3.8623    0.0000 N   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    5.0929    1.8950    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  1  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264650

> <NCC_ISM>
C1CN=C(N1)C2CCCc3ccccc23.Cl

> <NCC_STRUCTURE_ID>
CPD000058219

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C13H16N2.HCl

> <NCC_STRUCTURE_REAL_AMW>
236.7453

> <NCC_PARENT_AMW>
200.2844

> <NCC_PARENT_EMW>
200.1313

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-7957

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169982

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
2.3E-2

> <NCC_ALOGP>
3.11

> <NCC_STRUCTURE_SYNONYMS>
CPD000058219
Tyzine

> <NCC_SSSR>
3

> <NCC_TPSA>
24.39

> <NCC_ALOGS>
-2.91

> <PUBCHEM_CID>
10648

$$$$

  SciTegic01311115422D

 24 25  0  0  1  0            999 V2000
    1.5548   -3.6021    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0  1  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -7.5385    1.3328    0.0000 I   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.5291   -1.3672    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1862   -2.7091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8916   -4.9570    0.0000 O   0  0
    4.9336   -3.1588    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21  4  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264651

> <NCC_ISM>
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000059176

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C15H11I4NO4

> <NCC_STRUCTURE_REAL_AMW>
776.8753

> <NCC_PARENT_AMW>
776.8753

> <NCC_PARENT_EMW>
776.6868

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-9065

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169983

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.0E-5

> <NCC_ALOGP>
1.37

> <NCC_STRUCTURE_SYNONYMS>
CPD000059176
L-THYROXINE

> <NCC_SSSR>
2

> <NCC_TPSA>
92.78

> <NCC_ALOGS>
-4.96

> <PUBCHEM_CID>
5819

$$$$

  SciTegic01311115422D

 23 24  0  0  0  0            999 V2000
    4.9336   -3.1588    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.2934   -3.7508    0.0000 C   0  0
   -0.0049   -2.9977    0.0000 N   0  0
   -1.3070   -3.7424    0.0000 C   0  0
   -2.6029   -2.9870    0.0000 C   0  0
   -2.5967   -1.4870    0.0000 C   0  0
   -1.2946   -0.7424    0.0000 C   0  0
    0.0013   -1.4977    0.0000 C   0  0
    3.8962   -2.2562    0.0000 C   0  0
    5.1966   -1.5087    0.0000 C   0  0
    5.1995   -0.0087    0.0000 C   0  0
    3.9019    0.7438    0.0000 C   0  0
    2.6014   -0.0038    0.0000 C   0  0
    2.5986   -1.5038    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1892   -6.0097    0.0000 C   0  0
    5.1870   -7.5097    0.0000 C   0  0
    3.8869   -8.2578    0.0000 C   0  0
    2.5890   -7.5060    0.0000 C   0  0
    2.5911   -6.0060    0.0000 C   0  0
    7.6995   -3.3789    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264652

> <NCC_ISM>
OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3.Cl

> <NCC_STRUCTURE_ID>
CPD000058515

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C20H31NO.HCl

> <NCC_STRUCTURE_REAL_AMW>
337.9350

> <NCC_PARENT_AMW>
301.4741

> <NCC_PARENT_EMW>
301.2405

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-9484

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169984

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.0E-2

> <NCC_ALOGP>
4.92

> <NCC_STRUCTURE_SYNONYMS>
CPD000058515
Artane

> <NCC_SSSR>
3

> <NCC_TPSA>
23.47

> <NCC_ALOGS>
-4.95

> <PUBCHEM_CID>
66007

$$$$

  SciTegic01311115422D

 28 31  0  0  1  0            999 V2000
    4.3377    4.6399    0.0000 C   0  0
    3.2997    4.0378    0.0000 C   0  0  2  0  0  0
    1.9987    4.7860    0.0000 C   0  0
    1.9952    6.2868    0.0000 C   0  0
    0.6942    7.0350    0.0000 C   0  0
    0.6914    8.2350    0.0000 O   0  0
   -0.3439    6.4329    0.0000 O   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    4.5625    1.8067    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
    0.8212   -1.8067    0.0000 C   0  0  1  0  0  0
    1.8698   -2.3902    0.0000 O   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0  2  0  0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0  2  0  0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
   -0.4562    1.7885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    2.0413    2.9885    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 16  1  0
 22 23  1  1
 22 24  1  0
 24 12  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27  8  1  0
 27 11  1  0
 27 28  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002264653

> <NCC_ISM>
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <NCC_STRUCTURE_ID>
CPD000058403

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C24H40O4

> <NCC_STRUCTURE_REAL_AMW>
392.5816

> <NCC_PARENT_AMW>
392.5816

> <NCC_PARENT_EMW>
392.2926

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
U-548

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169985

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.0E-3

> <NCC_ALOGP>
3.01

> <NCC_STRUCTURE_SYNONYMS>
CPD000058403
URSODEOXYCHOLIC ACID

> <NCC_SSSR>
4

> <NCC_TPSA>
77.76

> <NCC_ALOGS>
-4.31

> <PUBCHEM_CID>
31401

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5988    1.5004    0.0000 S   0  0
   -3.6378    0.9001    0.0000 O   0  0
   -2.5986    0.3004    0.0000 O   0  0
   -2.5998    3.0012    0.0000 C   0  0
   -3.8993    3.7504    0.0000 C   0  0
   -3.9002    5.2504    0.0000 C   0  0
   -2.6017    6.0012    0.0000 C   0  0
   -2.6024    7.2012    0.0000 N   0  0
   -1.3022    5.2521    0.0000 C   0  0
   -1.3012    3.7521    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554879

> <NCC_ISM>
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2

> <NCC_STRUCTURE_ID>
CPD000059064

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C12H12N2O2S

> <NCC_STRUCTURE_REAL_AMW>
248.3002

> <NCC_PARENT_AMW>
248.3002

> <NCC_PARENT_EMW>
248.0619

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-3170

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169986

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.4E-3

> <NCC_ALOGP>
1.19

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
BEIGE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000059064
Dapsone
80-08-0

> <NCC_SSSR>
2

> <NCC_TPSA>
86.18

> <NCC_ALOGS>
-2.94

> <PUBCHEM_CID>
2955

$$$$

  SciTegic01311115422D

 12 13  0  0  0  0            999 V2000
    2.4388    1.0333    0.0000 N   0  0
    3.5459    0.5703    0.0000 C   0  0
    2.5789   -0.5703    0.0000 C   0  0
    3.7195    0.0000    0.0000 C   0  0
    3.7195    1.5374    0.0000 C   0  0
    4.8106    2.8516    0.0000 C   0  0
    6.1000    2.2565    0.0000 C   0  0
    6.1000    0.5703    0.0000 C   0  0
    5.1825   -0.5703    0.0000 C   0  0
    5.0089    0.0248    0.0000 C   0  0
    3.5459    2.2565    0.0000 C   0  0
    8.6000    1.1407    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  8 10  1  0
 10  2  1  0
  2 11  1  0
 11  6  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554881

> <NCC_ISM>
NC1(CC2CC3CC(C2)C1)C3.Cl

> <NCC_STRUCTURE_ID>
CPD001370746

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C10H17N.HCl

> <NCC_STRUCTURE_REAL_AMW>
187.7136

> <NCC_PARENT_AMW>
151.2527

> <NCC_PARENT_EMW>
151.1360

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-3954

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169987

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
1

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
6.6E0

> <NCC_ALOGP>
2.53

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001370746
Symmetrel
665-66-7

> <NCC_SSSR>
3

> <NCC_TPSA>
26.02

> <NCC_ALOGS>
-3.24

> <PUBCHEM_CID>
64150

$$$$

  SciTegic01311115422D

 24 25  0  0  0  0            999 V2000
   -4.1664   -1.3526    0.0000 C   0  0
   -5.2067   -0.7544    0.0000 C   0  0
   -6.2447   -1.3566    0.0000 O   0  0
   -5.2088    0.7464    0.0000 C   0  0
   -3.9106    1.4994    0.0000 C   0  0
   -3.9110    3.0003    0.0000 C   0  0
   -2.6144    3.7544    0.0000 C   0  0
   -2.6190    5.2544    0.0000 C   0  0
   -3.9204    6.0003    0.0000 C   0  0
   -5.2171    5.2463    0.0000 C   0  0
   -5.2124    3.7463    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2928    2.6973    0.0000 O   0  5
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 O   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 O   0  0
    5.0929    2.2464    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 22 23  2  0
M  CHG  2  14  -1  24   1
M  END
> <NCC_SAMPLE_ID>
SAM002554882

> <NCC_ISM>
CC(=O)CC(c1ccccc1)c2c([O-])c3ccccc3oc2=O.[Na+]

> <NCC_STRUCTURE_ID>
CPD000058849

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C19H15O4.Na+

> <NCC_STRUCTURE_REAL_AMW>
330.3164

> <NCC_PARENT_AMW>
307.3266

> <NCC_PARENT_EMW>
307.0970

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-4087

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169988

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
5.3E-2

> <NCC_ALOGP>
3.03

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058849
WARFARIN SODIUM
129-06-6

> <NCC_SSSR>
3

> <NCC_TPSA>
70.34

> <NCC_ALOGS>
-4.12

> <PUBCHEM_CID>
16204922

$$$$

  SciTegic01311115422D

 13 13  0  0  0  0            999 V2000
   -0.1779   -3.7398    0.0000 C   0  0
    1.0157   -3.6164    0.0000 C   0  0
    1.7191   -4.5887    0.0000 O   0  0
    1.6281   -2.2462    0.0000 N   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 N   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 S   0  0
   -2.6384    0.8573    0.0000 S   0  0
   -2.8887    2.0309    0.0000 O   0  0
   -3.5300    0.0540    0.0000 O   0  0
   -3.7799    1.2275    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554883

> <NCC_ISM>
CC(=O)Nc1nnc(s1)S(=O)(=O)N

> <NCC_STRUCTURE_ID>
CPD000058394

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C4H6N4O3S2

> <NCC_STRUCTURE_REAL_AMW>
222.2370

> <NCC_PARENT_AMW>
222.2370

> <NCC_PARENT_EMW>
221.9881

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-4439

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169989

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.7E-2

> <NCC_ALOGP>
-0.39

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058394
Acetazolamide
59-66-5

> <NCC_SSSR>
1

> <NCC_TPSA>
115.04

> <NCC_ALOGS>
-1.89

> <PUBCHEM_CID>
1986

$$$$

  SciTegic01311115422D

 10 11  0  0  0  0            999 V2000
   -0.9991    2.7132    0.0000 O   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 N   0  0
    1.7138    1.2033    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  2  0
 10  6  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554884

> <NCC_ISM>
Oc1[nH]cnc2nncc12

> <NCC_STRUCTURE_ID>
CPD000059083

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C5H4N4O

> <NCC_STRUCTURE_REAL_AMW>
136.1132

> <NCC_PARENT_AMW>
136.1132

> <NCC_PARENT_EMW>
136.0385

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-6331

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169990

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
5.0E-1

> <NCC_ALOGP>
-0.35

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000059083
Allopurinol

> <NCC_SSSR>
2

> <NCC_TPSA>
74.69

> <NCC_ALOGS>
-0.41

> <PUBCHEM_CID>
2094

$$$$

  SciTegic01311115422D

 21 23  0  0  1  0            999 V2000
    5.1565    0.9958    0.0000 C   0  0
    3.9565    0.9958    0.0000 N   0  0
    3.1599   -0.3718    0.0000 C   0  0  2  0  0  0
    2.2040    0.1593    0.0000 C   0  0
    2.2040    1.9119    0.0000 C   0  0
    3.1997    2.3367    0.0000 C   0  0  1  0  0  0
    1.6065    2.3367    0.0000 C   0  0
    0.8099    0.9958    0.0000 C   0  0
    1.5799   -0.3718    0.0000 C   0  0
   -0.6962    0.9949    0.0000 O   0  0
   -1.4468   -0.3048    0.0000 C   0  0
   -0.8467   -1.3439    0.0000 O   0  0
   -2.9477   -0.3055    0.0000 C   0  0
   -3.6956    0.9957    0.0000 C   0  0
   -3.0943    2.0342    0.0000 O   0  0
   -3.6983   -1.6051    0.0000 C   0  0
   -5.1983   -1.6080    0.0000 C   0  0
   -5.9458   -2.9085    0.0000 C   0  0
   -5.1934   -4.2061    0.0000 C   0  0
   -3.6934   -4.2033    0.0000 C   0  0
   -2.9458   -2.9028    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  4  5  1  0
  6  5  1  6
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554885

> <NCC_ISM>
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)c3ccccc3

> <NCC_STRUCTURE_ID>
CPD001906768

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C17H23NO3

> <NCC_STRUCTURE_REAL_AMW>
289.3694

> <NCC_PARENT_AMW>
289.3694

> <NCC_PARENT_EMW>
289.1677

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-5643

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169991

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_ALOGP>
1.72

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001906768
ATROPINE

> <NCC_TPSA>
49.77

> <PUBCHEM_CID>
174174

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
   -2.3272    3.6028    0.0000 C   0  0
   -1.2907    2.9981    0.0000 C   0  0
   -1.2964    1.4973    0.0000 N   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9122   -1.4966    0.0000 C   0  0
   -4.9506   -0.8952    0.0000 O   0  0
   -3.9141   -2.6966    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2928   -2.6973    0.0000 O   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    3.6321    1.3486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  3  1  0
 17 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554914

> <NCC_ISM>
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12

> <NCC_STRUCTURE_ID>
CPD000058264

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C12H12N2O3

> <NCC_STRUCTURE_REAL_AMW>
232.2396

> <NCC_PARENT_AMW>
232.2396

> <NCC_PARENT_EMW>
232.0847

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-1011

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169992

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
3.2E-2

> <NCC_ALOGP>
0.95

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058264
Nalidixic Acid
389-08-2

> <NCC_SSSR>
2

> <NCC_TPSA>
72.19

> <NCC_ALOGS>
-2.02

> <PUBCHEM_CID>
4421

$$$$

  SciTegic01311115422D

 23 24  0  0  0  0            999 V2000
    1.5548   -3.6021    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 I   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -6.4920   -0.7636    0.0000 C   0  0
   -7.5291   -1.3672    0.0000 O   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.1862   -2.7091    0.0000 I   0  0
   -3.8939   -0.7546    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 I   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8916   -4.9570    0.0000 O   0  0
    4.9336   -3.1588    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 20  4  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
M  END
> <NCC_SAMPLE_ID>
SAM003107539

> <NCC_ISM>
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O

> <NCC_STRUCTURE_ID>
CPD001567029

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C15H12I3NO4

> <NCC_STRUCTURE_REAL_AMW>
650.9788

> <NCC_PARENT_AMW>
650.9788

> <NCC_PARENT_EMW>
650.7901

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3029

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169993

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.8E-5

> <NCC_ALOGP>
0.98

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE TO LIGHT GREY POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001567029
3,5,3'-TRIIODOTHYRONINE
6893-02-3

> <NCC_SSSR>
2

> <NCC_TPSA>
92.78

> <NCC_ALOGS>
-4.51

> <PUBCHEM_CID>
861

$$$$

  SciTegic01311115422D

 20 21  0  0  0  0            999 V2000
   -4.9497    0.8990    0.0000 N   0  0
   -3.9106    1.4992    0.0000 S   0  0
   -3.9112    2.6992    0.0000 O   0  0
   -4.9500    2.0989    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
    1.2964    1.4973    0.0000 S   0  0
    0.2433    2.0726    0.0000 O   0  0
    2.3495    2.0727    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9106   -1.4992    0.0000 C   0  0
   -3.9112   -2.6992    0.0000 F   0  0
   -4.9497   -0.8990    0.0000 F   0  0
   -4.9500   -2.0989    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002703134

> <NCC_ISM>
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F

> <NCC_STRUCTURE_ID>
CPD000058284

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C8H8F3N3O4S2

> <NCC_STRUCTURE_REAL_AMW>
331.2850

> <NCC_PARENT_AMW>
331.2850

> <NCC_PARENT_EMW>
330.9908

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3028

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169994

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
3.1E-4

> <NCC_ALOGP>
0.44

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058284
HYDROFLUMETHIAZIDE

> <NCC_SSSR>
2

> <NCC_TPSA>
118.36

> <NCC_ALOGS>
-2.58

> <PUBCHEM_CID>
3647

$$$$

  SciTegic01311115422D

 22 23  0  0  0  0            999 V2000
   -1.7877   -7.0473    0.0000 C   0  0
   -1.7750   -5.8473    0.0000 N   0  0
   -2.8080   -5.2367    0.0000 C   0  0
   -0.4678   -5.1099    0.0000 C   0  0
   -0.4519   -3.6092    0.0000 C   0  0
    0.8553   -2.8717    0.0000 C   0  0
    0.8711   -1.3689    0.0000 C   0  0
    2.2245   -0.7311    0.0000 C   0  0
    3.3446   -1.7734    0.0000 C   0  0
    4.7913   -1.3067    0.0000 C   0  0
    5.1180    0.0933    0.0000 C   0  0
    4.0135    1.1200    0.0000 C   0  0
    2.5823    0.7000    0.0000 C   0  0
    1.6490    1.9290    0.0000 C   0  0
    0.1244    1.9290    0.0000 C   0  0
   -0.7934    0.7623    0.0000 C   0  0
   -2.2245    1.1978    0.0000 C   0  0
   -3.3290    0.1556    0.0000 C   0  0
   -3.0179   -1.2445    0.0000 C   0  0
   -1.5712   -1.7423    0.0000 C   0  0
   -0.4667   -0.7156    0.0000 C   0  0
    7.6180   -2.7095    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 21 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554886

> <NCC_ISM>
CN(C)CCC=C1c2ccccc2CCc3ccccc13.Cl

> <NCC_STRUCTURE_ID>
CPD000058368

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C20H23N.HCl

> <NCC_STRUCTURE_REAL_AMW>
313.8716

> <NCC_PARENT_AMW>
277.4107

> <NCC_PARENT_EMW>
277.1830

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-7371

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169995

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
1

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.0E-3

> <NCC_ALOGP>
5.10

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058368
Annoyltin
549-18-8

> <NCC_SSSR>
3

> <NCC_TPSA>
3.24

> <NCC_ALOGS>
-4.79

> <PUBCHEM_CID>
11065

$$$$

  SciTegic01311115422D

 14 13  0  0  0  0            999 V2000
    1.3000    1.9500    0.0000 C   0  0
    1.3000    0.7500    0.0000 S   0  0
    0.2606    0.1503    0.0000 O   0  0
    0.2609    1.3502    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 C   0  0
    9.0999    0.7500    0.0000 O   0  0
   10.3999    0.0000    0.0000 S   0  0
   11.4393    0.5997    0.0000 O   0  0
   10.3999   -1.2000    0.0000 O   0  0
   11.4391   -0.6002    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554887

> <NCC_ISM>
CS(=O)(=O)OCCCCOS(=O)(=O)C

> <NCC_STRUCTURE_ID>
CPD000058613

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C6H14O6S2

> <NCC_STRUCTURE_REAL_AMW>
246.2944

> <NCC_PARENT_AMW>
246.2944

> <NCC_PARENT_EMW>
246.0231

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
B-4324

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169996

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
2.6E-2

> <NCC_ALOGP>
-0.90

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE CRYSTALS

> <NCC_STRUCTURE_SYNONYMS>
CPD000058613
Busulfan
55-98-1

> <NCC_SSSR>
0

> <NCC_TPSA>
86.74

> <NCC_ALOGS>
-1.68

> <PUBCHEM_CID>
2478

$$$$

  SciTegic01311115422D

 11 12  0  0  0  0            999 V2000
    3.7889    0.0269    0.0000 O   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -3.3560    1.3452    0.0000 Cl  0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10  4  1  0
 10 11  1  0
 11  2  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554888

> <NCC_ISM>
Oc1nc2cc(Cl)ccc2o1

> <NCC_STRUCTURE_ID>
CPD000058269

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C7H4ClNO2

> <NCC_STRUCTURE_REAL_AMW>
169.5675

> <NCC_PARENT_AMW>
169.5675

> <NCC_PARENT_EMW>
168.9930

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-0267

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169997

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
8.7E-3

> <NCC_ALOGP>
2.59

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058269
Chlorzoxazone

> <NCC_SSSR>
2

> <NCC_TPSA>
46.26

> <NCC_ALOGS>
-1.51

> <PUBCHEM_CID>
2733

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
   -4.9497    0.8990    0.0000 N   0  0
   -3.9106    1.4992    0.0000 S   0  0
   -3.9112    2.6992    0.0000 O   0  0
   -4.9500    2.0989    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
    1.2964    1.4973    0.0000 S   0  0
    0.2433    2.0726    0.0000 O   0  0
    2.3495    2.0727    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554891

> <NCC_ISM>
NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl

> <NCC_STRUCTURE_ID>
CPD000058429

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C7H6ClN3O4S2

> <NCC_STRUCTURE_REAL_AMW>
295.7157

> <NCC_PARENT_AMW>
295.7157

> <NCC_PARENT_EMW>
294.9488

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-4427

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169998

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
6.4E-3

> <NCC_ALOGP>
0.40

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058429
Chlorothiazide

> <NCC_SSSR>
2

> <NCC_TPSA>
118.69

> <NCC_ALOGS>
-2.88

> <PUBCHEM_CID>
2720

$$$$

  SciTegic01311115422D

 17 17  0  0  0  0            999 V2000
    7.7764   -1.8482    0.0000 C   0  0
    8.4849   -2.8168    0.0000 N   0  0
    7.8797   -4.1902    0.0000 C   0  0
    8.7644   -5.4025    0.0000 N   0  0
   10.2567   -5.2435    0.0000 C   0  0
   11.4500   -5.1163    0.0000 N   0  0
    6.3873   -4.3492    0.0000 N   0  0
    5.5026   -3.1368    0.0000 C   0  0
    4.0102   -3.2959    0.0000 C   0  0
    3.1255   -2.0835    0.0000 S   0  0
    1.6332   -2.2426    0.0000 C   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.4553   -2.0031    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554892

> <NCC_ISM>
CNC(=NC#N)NCCSCc1[nH]cnc1C

> <NCC_STRUCTURE_ID>
CPD001370748

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C10H16N6S

> <NCC_STRUCTURE_REAL_AMW>
252.3410

> <NCC_PARENT_AMW>
252.3410

> <NCC_PARENT_EMW>
252.1157

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-5587

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104169999

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
6

> <NCC_ALOGP>
0.01

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001370748
Cimetidine
2984-61-4

> <NCC_TPSA>
114.19

> <PUBCHEM_CID>
2756

$$$$

  SciTegic01311115422D

 18 17  0  0  0  0            999 V2000
    3.9007   -3.4520    0.0000 C   0  0
    3.9007   -2.2520    0.0000 C   0  0
    5.2000   -1.5007    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    5.2000    1.2000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 O   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 O   0  0
    1.3000    1.9500    0.0000 N   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.7999    0.0000    0.0000 O   0  0
    9.0999    0.7500    0.0000 C   0  0
    9.0999    1.9500    0.0000 O   0  0
   10.3999    0.0000    0.0000 N   0  0
   11.6999    0.7500    0.0000 C   0  0
   12.7393    0.1503    0.0000 C   0  0
   11.6999    1.9500    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554889

> <NCC_ISM>
CCCC(C)(COC(=O)N)COC(=O)NC(C)C

> <NCC_STRUCTURE_ID>
CPD000058433

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C12H24N2O4

> <NCC_STRUCTURE_REAL_AMW>
260.3350

> <NCC_PARENT_AMW>
260.3350

> <NCC_PARENT_EMW>
260.1736

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-2801

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170000

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
1.6E-3

> <NCC_ALOGP>
1.76

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058433
Carisoprodol

> <NCC_SSSR>
0

> <NCC_TPSA>
90.65

> <NCC_ALOGS>
-2.51

> <PUBCHEM_CID>
2576

$$$$

  SciTegic01311115422D

 17 17  0  0  0  0            999 V2000
    6.2404   -8.1037    0.0000 C   0  0
    5.2012   -7.5037    0.0000 C   0  0
    5.2002   -6.0029    0.0000 C   0  0
    3.9005   -5.2525    0.0000 N   0  0
    3.8995   -3.7516    0.0000 C   0  0
    4.9385   -3.1513    0.0000 O   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6383   -2.0999    0.0000 O   0  0
    3.6378   -0.9001    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554890

> <NCC_ISM>
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1

> <NCC_STRUCTURE_ID>
CPD000058364

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C10H13ClN2O3S

> <NCC_STRUCTURE_REAL_AMW>
276.7386

> <NCC_PARENT_AMW>
276.7386

> <NCC_PARENT_EMW>
276.0335

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-3254

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170001

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
5.6E-4

> <NCC_ALOGP>
2.15

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058364
Chlorpropamide
94-20-2

> <NCC_SSSR>
1

> <NCC_TPSA>
75.27

> <NCC_ALOGS>
-3.25

> <PUBCHEM_CID>
2727

$$$$

  SciTegic01311115422D

 23 23  0  0  0  0            999 V2000
    6.2027    6.6256    0.0000 C   0  0
    5.1636    6.0254    0.0000 C   0  0
    5.1630    4.5246    0.0000 N   0  0
    6.4611    3.7714    0.0000 C   0  0
    6.4593    2.5714    0.0000 C   0  0
    3.8634    3.7739    0.0000 C   0  0
    3.8627    2.2731    0.0000 C   0  0
    2.5631    1.5224    0.0000 O   0  0
    2.5625    0.0216    0.0000 C   0  0
    3.6017   -0.5785    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.2628   -2.2303    0.0000 C   0  0
    2.5430   -3.0120    0.0000 C   0  0
    2.5063   -4.5115    0.0000 C   0  0
    1.1893   -5.2294    0.0000 C   0  0
   -0.0910   -4.4478    0.0000 C   0  0
   -0.0543   -2.9483    0.0000 C   0  0
    8.9632    0.7733    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554894

> <NCC_ISM>
CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.Cl

> <NCC_STRUCTURE_ID>
CPD000058440

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C19H35NO2.HCl

> <NCC_STRUCTURE_REAL_AMW>
345.9554

> <NCC_PARENT_AMW>
309.4945

> <NCC_PARENT_EMW>
309.2667

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-2320

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170002

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
1.2E-3

> <NCC_ALOGP>
5.82

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER, FAINT YELLOW CAST

> <NCC_STRUCTURE_SYNONYMS>
CPD000058440
Bentyl

> <NCC_SSSR>
2

> <NCC_TPSA>
29.54

> <NCC_ALOGS>
-4.96

> <PUBCHEM_CID>
441344

$$$$

  SciTegic01311115422D

 13 14  0  0  0  0            999 V2000
   -1.2928    2.6973    0.0000 O   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -3.6486    1.3517    0.0000 Cl  0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2928   -2.6973    0.0000 Cl  0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
 13  8  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554895

> <NCC_ISM>
Oc1c(Cl)cc(Cl)c2cccnc12

> <NCC_STRUCTURE_ID>
CPD000312779

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C9H5Cl2NO

> <NCC_STRUCTURE_REAL_AMW>
214.0511

> <NCC_PARENT_AMW>
214.0511

> <NCC_PARENT_EMW>
212.9748

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-3979

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170003

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
4.0E-3

> <NCC_ALOGP>
3.44

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000312779
Chloroxine

> <NCC_SSSR>
2

> <NCC_TPSA>
33.12

> <NCC_ALOGS>
-3.18

> <PUBCHEM_CID>
2722

$$$$

  SciTegic01311115422D

 18 19  0  0  0  0            999 V2000
    2.6024   -2.6977    0.0000 O   0  0
    2.6003   -1.4977    0.0000 C   0  0
    3.6387   -0.8963    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
    0.0000    3.0008    0.0000 C   0  0
   -1.3002    3.7488    0.0000 C   0  0
   -1.3026    5.2488    0.0000 C   0  0
   -0.0048    6.0009    0.0000 C   0  0
   -0.0067    7.2009    0.0000 F   0  0
    1.2954    5.2529    0.0000 C   0  0
    1.2978    3.7529    0.0000 C   0  0
    2.3380    3.1546    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
 17 18  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554896

> <NCC_ISM>
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F

> <NCC_STRUCTURE_ID>
CPD000058723

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C13H8F2O3

> <NCC_STRUCTURE_REAL_AMW>
250.2021

> <NCC_PARENT_AMW>
250.2021

> <NCC_PARENT_EMW>
250.0441

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-4156

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170004

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.9E-1

> <NCC_ALOGP>
3.11

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058723
Diflunisal

> <NCC_SSSR>
2

> <NCC_TPSA>
57.53

> <NCC_ALOGS>
-3.55

> <PUBCHEM_CID>
3059

$$$$

  SciTegic01311115422D

 28 29  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.1517    0.8676    0.0000 C   0  0
  -10.1554    1.9823    0.0000 C   0  0
   -9.4054    3.2814    0.0000 N   0  0
   -7.9382    2.9695    0.0000 C   0  0
   -5.2029    2.9939    0.0000 C   0  0
   -3.9042    3.7446    0.0000 C   0  0
   -3.9048    5.2446    0.0000 C   0  0
   -5.2041    5.9941    0.0000 C   0  0
   -5.2046    7.1941    0.0000 Cl  0  0
   -6.5029    5.2436    0.0000 C   0  0
   -6.5023    3.7436    0.0000 C   0  0
   -7.3681    3.2433    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.3593    2.0222    0.0000 O   0  5
    6.3987    2.6218    0.0000 N   0  3
    7.4381    2.0222    0.0000 O   0  0
    6.3987    3.8218    0.0000 O   0  5
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  CHG  3  25  -1  26   1  28  -1
M  END
> <NCC_SAMPLE_ID>
SAM002554898

> <NCC_ISM>
Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1.[O-][N+](=O)[O-]

> <NCC_STRUCTURE_ID>
CPD001370749

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C18H15Cl3N2O.NO3-

> <NCC_STRUCTURE_REAL_AMW>
443.6947

> <NCC_PARENT_AMW>
381.6898

> <NCC_PARENT_EMW>
380.0249

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
E-5697

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170005

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
1.3E-6

> <NCC_ALOGP>
5.23

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001370749
Econazole Nitrate
24169-02-6

> <NCC_SSSR>
3

> <NCC_TPSA>
27.05

> <NCC_ALOGS>
-5.42

> <PUBCHEM_CID>
20512667

$$$$

  SciTegic01311115422D

 11 11  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.0432    3.5993    0.0000 S   0  0
    1.0351    3.6026    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554899

> <NCC_ISM>
CCc1cc(ccn1)C(=S)N

> <NCC_STRUCTURE_ID>
CPD001370750

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C8H10N2S

> <NCC_STRUCTURE_REAL_AMW>
166.2414

> <NCC_PARENT_AMW>
166.2414

> <NCC_PARENT_EMW>
166.0564

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
E-8339

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170006

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
3.5E-2

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001370750
Ethionamide
536-33-4

> <NCC_SSSR>
1

> <NCC_TPSA>
38.91

> <PUBCHEM_CID>
2761171

$$$$

  SciTegic01311115422D

 17 17  0  0  0  0            999 V2000
    3.6387   -0.8963    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -0.2688   -5.8520    0.0000 O   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 O   0  0
   -3.9117   -8.2482    0.0000 C   0  0
   -3.9142   -9.4482    0.0000 O   0  0
   -4.9499   -7.6464    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554900

> <NCC_ISM>
COc1ccccc1OCC(O)COC(=O)N

> <NCC_STRUCTURE_ID>
CPD000058719

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C11H15NO5

> <NCC_STRUCTURE_REAL_AMW>
241.2447

> <NCC_PARENT_AMW>
241.2447

> <NCC_PARENT_EMW>
241.0950

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
G-5430

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170007

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
7.9E-3

> <NCC_ALOGP>
0.63

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058719
Methocarbamol

> <NCC_SSSR>
1

> <NCC_TPSA>
91.01

> <NCC_ALOGS>
-1.76

> <PUBCHEM_CID>
4107

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
   -4.9497    0.8990    0.0000 N   0  0
   -3.9106    1.4992    0.0000 S   0  0
   -3.9112    2.6992    0.0000 O   0  0
   -4.9500    2.0989    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
    1.2964    1.4973    0.0000 S   0  0
    0.2433    2.0726    0.0000 O   0  0
    2.3495    2.0727    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 12 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
 16 17  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554901

> <NCC_ISM>
NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl

> <NCC_STRUCTURE_ID>
CPD000035778

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C7H8ClN3O4S2

> <NCC_STRUCTURE_REAL_AMW>
297.7317

> <NCC_PARENT_AMW>
297.7317

> <NCC_PARENT_EMW>
296.9644

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
H-3425

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170008

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.4E-3

> <NCC_ALOGP>
-0.16

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000035778
Hydrochlorothiazide
58-93-5

> <NCC_SSSR>
2

> <NCC_TPSA>
118.36

> <NCC_ALOGS>
-2.16

> <PUBCHEM_CID>
3639

$$$$

  SciTegic01311115422D

 55 60  0  0  0  0            999 V2000
    5.1877   -7.2109    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5998    1.4986    0.0000 C   0  0
   -3.8983    0.7460    0.0000 C   0  0
   -3.8989   -0.7540    0.0000 C   0  0
   -5.1982   -1.5035    0.0000 C   0  0
   -6.4970   -0.7530    0.0000 C   0  0
   -6.4964    0.7470    0.0000 C   0  0
   -5.1971    1.4965    0.0000 C   0  0
   -2.6013    2.9994    0.0000 C   0  0
   -1.3046    3.7535    0.0000 C   0  0
   -1.3092    5.2535    0.0000 C   0  0
   -2.6105    5.9995    0.0000 C   0  0
   -2.6142    7.1995    0.0000 Cl  0  0
   -3.9073    5.2455    0.0000 C   0  0
   -3.9027    3.7455    0.0000 C   0  0
   10.5291    3.5200    0.0000 O   0  0
   11.5694    4.1180    0.0000 C   0  0
   11.5713    5.3180    0.0000 O   0  0
   12.8674    3.3647    0.0000 C   0  0
   14.1821    4.1134    0.0000 C   0  0
   15.4785    3.3647    0.0000 C   0  0
   16.7749    4.1134    0.0000 C   0  0
   18.0713    3.3647    0.0000 C   0  0
   18.0713    1.8675    0.0000 C   0  0
   16.7749    1.1188    0.0000 C   0  0
   15.4785    1.8675    0.0000 C   0  0
   14.1821    1.1188    0.0000 C   0  0
   14.1878   -0.3820    0.0000 C   0  0
   12.8915   -1.1383    0.0000 C   0  0
   11.5803   -0.3847    0.0000 C   0  0
   11.5747    0.8153    0.0000 O   0  0
   10.2892   -1.1429    0.0000 C   0  0
   10.3094   -2.6557    0.0000 C   0  0
   11.6115   -3.3945    0.0000 C   0  0
   11.6225   -4.8915    0.0000 C   0  0
   12.9245   -5.6303    0.0000 C   0  0
   14.2156   -4.8721    0.0000 C   0  0
   14.2047   -3.3750    0.0000 C   0  0
   12.9026   -2.6363    0.0000 C   0  0
    8.9824   -0.4052    0.0000 C   0  0
    7.9486   -1.0145    0.0000 O   0  0
    8.9712    0.7948    0.0000 O   0  5
   12.8674    1.8675    0.0000 C   0  0
   11.8299    1.2644    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 20  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 40  1  0
 50 45  1  0
 43 51  1  0
 51 52  2  0
 51 53  1  0
 38 54  2  0
 54 30  1  0
 54 55  1  0
M  CHG  1  53  -1
M  END
> <NCC_SAMPLE_ID>
SAM002554902

> <NCC_ISM>
OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)[O-])c1O

> <NCC_STRUCTURE_ID>
CPD001370751

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C21H27ClN2O2.C23H15O6-

> <NCC_STRUCTURE_REAL_AMW>
762.2742

> <NCC_PARENT_AMW>
374.9122

> <NCC_PARENT_EMW>
374.1761

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
H-3432

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170009

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
4.0E-4

> <NCC_ALOGP>
3.43

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW-GREEN POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001370751
Vistaril Pamoate
10246-75-0

> <NCC_SSSR>
3

> <NCC_TPSA>
35.94

> <NCC_ALOGS>
-3.61

> <PUBCHEM_CID>
49842934

$$$$

  SciTegic01311115422D

 21 22  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 Cl  0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 Cl  0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 C   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    0.2721   -5.8530    0.0000 O   0  0
    2.6108   -5.9949    0.0000 C   0  0
    2.6150   -7.1949    0.0000 Cl  0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    4.9392   -3.1368    0.0000 Cl  0  0
    2.6004   -2.9949    0.0000 C   0  0
    2.5963   -1.7949    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 12  1  0
 20 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554903

> <NCC_ISM>
Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl

> <NCC_STRUCTURE_ID>
CPD000058356

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C13H6Cl6O2

> <NCC_STRUCTURE_REAL_AMW>
406.9078

> <NCC_PARENT_AMW>
406.9078

> <NCC_PARENT_EMW>
403.8498

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
H-8597

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170010

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
7.8E-7

> <NCC_ALOGP>
6.77

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058356
Hexachlorophene
70-30-4

> <NCC_SSSR>
2

> <NCC_TPSA>
40.46

> <NCC_ALOGS>
-5.99

> <PUBCHEM_CID>
3598

$$$$

  SciTegic01311115422D

 10 10  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 N   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554904

> <NCC_ISM>
NNC(=O)c1ccncc1

> <NCC_STRUCTURE_ID>
CPD000059082

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C6H7N3O

> <NCC_STRUCTURE_REAL_AMW>
137.1415

> <NCC_PARENT_AMW>
137.1415

> <NCC_PARENT_EMW>
137.0589

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
I-0066

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170011

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
7.5E-1

> <NCC_ALOGP>
-0.71

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000059082
Isoniazid
54-85-3

> <NCC_SSSR>
1

> <NCC_TPSA>
68.01

> <NCC_ALOGS>
-0.59

> <PUBCHEM_CID>
3767

$$$$

  SciTegic01311115422D

 23 23  0  0  0  0            999 V2000
    4.9336   -3.1588    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.2297   -5.4127    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.1470   -8.1099    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.1228  -10.3649    0.0000 O   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
   12.8833   -4.5076    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554905

> <NCC_ISM>
CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2.Cl

> <NCC_STRUCTURE_ID>
CPD000058729

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C18H23NO3.HCl

> <NCC_STRUCTURE_REAL_AMW>
337.8478

> <NCC_PARENT_AMW>
301.3869

> <NCC_PARENT_EMW>
301.1677

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
I-3113

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170012

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
1.3E-2

> <NCC_ALOGP>
2.52

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058729
Duvadilan

> <NCC_SSSR>
2

> <NCC_TPSA>
61.72

> <NCC_ALOGS>
-3.77

> <PUBCHEM_CID>
11368

$$$$

  SciTegic01311115422D

 16 15  0  0  0  0            999 V2000
    4.9292   -5.8600    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.8509   -5.8560    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6894   -2.2553    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554906

> <NCC_ISM>
CC(C)NCC(O)c1ccc(O)c(O)c1.Cl

> <NCC_STRUCTURE_ID>
CPD000058267

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C11H17NO3.HCl

> <NCC_STRUCTURE_REAL_AMW>
247.7228

> <NCC_PARENT_AMW>
211.2619

> <NCC_PARENT_EMW>
211.1208

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
I-3205

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170013

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
4.7E0

> <NCC_ALOGP>
0.05

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058267
Isuprel
51-30-9

> <NCC_SSSR>
1

> <NCC_TPSA>
72.72

> <NCC_ALOGS>
-1.57

> <PUBCHEM_CID>
5807

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -2.6004   -2.9949    0.0000 C   0  0
   -3.9021   -3.7405    0.0000 C   0  0
   -3.9072   -5.2404    0.0000 C   0  0
   -4.9485   -5.8369    0.0000 Cl  0  0
   -2.6108   -5.9949    0.0000 C   0  0
   -1.3092   -5.2494    0.0000 C   0  0
   -0.2720   -5.8530    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554907

> <NCC_ISM>
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl

> <NCC_STRUCTURE_ID>
CPD000471847

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C12H7Cl3O2

> <NCC_STRUCTURE_REAL_AMW>
289.5458

> <NCC_PARENT_AMW>
289.5458

> <NCC_PARENT_EMW>
287.9511

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
I-4758

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170014

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
5.4E-6

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000471847
Triclosan
3380-34-5

> <NCC_SSSR>
2

> <NCC_TPSA>
29.46

> <PUBCHEM_CID>
5564

$$$$

  SciTegic01311115422D

 18 19  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.6003   -1.4978    0.0000 N   0  0
   -3.8990   -0.7455    0.0000 C   0  0
   -3.8939    0.7546    0.0000 C   0  0
   -5.1904    1.5090    0.0000 C   0  0
   -6.4920    0.7635    0.0000 C   0  0
   -6.4971   -0.7365    0.0000 C   0  0
   -5.2007   -1.4909    0.0000 C   0  0
   -5.2090   -2.9918    0.0000 C   0  0
   -6.2512   -3.5866    0.0000 O   0  0
   -4.1729   -3.5972    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  2  0
 17  2  1  0
 17 18  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554908

> <NCC_ISM>
Cc1cccc(Nc2ccccc2C(=O)O)c1C

> <NCC_STRUCTURE_ID>
CPD000058188

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C15H15NO2

> <NCC_STRUCTURE_REAL_AMW>
241.2905

> <NCC_PARENT_AMW>
241.2905

> <NCC_PARENT_EMW>
241.1102

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-0957

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170015

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.2E-2

> <NCC_ALOGP>
4.52

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058188
Mefenamic Acid
61-68-7

> <NCC_SSSR>
2

> <NCC_TPSA>
49.33

> <NCC_ALOGS>
-4.25

> <PUBCHEM_CID>
4044

$$$$

  SciTegic01311115422D

 26 27  0  0  0  0            999 V2000
    2.3238   -0.1256    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  3
    1.2709   -1.9497    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.5548   -3.6021    0.0000 O   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -2.8530   -4.3552    0.0000 O   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1891   -6.0097    0.0000 C   0  0
   -5.1870   -7.5097    0.0000 C   0  0
   -3.8869   -8.2578    0.0000 C   0  0
   -2.5889   -7.5060    0.0000 C   0  0
   -2.5911   -6.0060    0.0000 C   0  0
   -5.1943   -3.0089    0.0000 C   0  0
   -6.4920   -3.7612    0.0000 C   0  0
   -7.7924   -3.0134    0.0000 C   0  0
   -7.7950   -1.5134    0.0000 C   0  0
   -6.4973   -0.7612    0.0000 C   0  0
   -5.1969   -1.5089    0.0000 C   0  0
    5.0632   -3.3789    0.0000 Br  0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 12 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  CHG  2   2   1  26  -1
M  END
> <NCC_SAMPLE_ID>
SAM002554910

> <NCC_ISM>
C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3.[Br-]

> <NCC_STRUCTURE_ID>
CPD000058832

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C21H26NO3.Br-

> <NCC_STRUCTURE_REAL_AMW>
420.3479

> <NCC_PARENT_AMW>
340.4439

> <NCC_PARENT_EMW>
340.1912

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-4898

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170016

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.5E-1

> <NCC_ALOGP>
-1.14

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER, FAINT YELLOW CAST

> <NCC_STRUCTURE_SYNONYMS>
CPD000058832
Cantil

> <NCC_SSSR>
3

> <NCC_TPSA>
46.53

> <NCC_ALOGS>
-5.78

> <PUBCHEM_CID>
6461

$$$$

  SciTegic01311115422D

 21 20  0  0  0  0            999 V2000
   10.1394   -1.3343    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    7.7998   -2.9895    0.0000 C   0  0
    6.7608   -3.5898    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0
    2.6024   -2.6977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 Cl  0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 O   0  0
   -1.0432   -3.5994    0.0000 C   0  0
   12.9003   -0.3743    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 11  1  0
 18 19  1  0
 19 20  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554911

> <NCC_ISM>
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl

> <NCC_STRUCTURE_ID>
CPD000058471

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C14H22ClN3O2.HCl

> <NCC_STRUCTURE_REAL_AMW>
336.2628

> <NCC_PARENT_AMW>
299.8019

> <NCC_PARENT_EMW>
299.1400

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-6903

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
A11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170017

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
2.1E-1

> <NCC_ALOGP>
2.18

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058471
Maxolon

> <NCC_SSSR>
1

> <NCC_TPSA>
67.59

> <NCC_ALOGS>
-2.98

> <PUBCHEM_CID>
23659

$$$$

  SciTegic01311115422D

 15 15  0  0  0  0            999 V2000
    1.5548   -3.6021    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.5568   -2.4023    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8916   -4.9570    0.0000 O   0  0
    4.9336   -3.1588    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554912

> <NCC_ISM>
CC(N)(Cc1ccc(O)c(O)c1)C(=O)O

> <NCC_STRUCTURE_ID>
CPD001370753

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C10H13NO4

> <NCC_STRUCTURE_REAL_AMW>
211.2183

> <NCC_PARENT_AMW>
211.2183

> <NCC_PARENT_EMW>
211.0844

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-9106

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
B11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170018

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
3.2E-2

> <NCC_ALOGP>
-2.03

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001370753
Methyldopa
555-30-6

> <NCC_SSSR>
1

> <NCC_TPSA>
103.78

> <NCC_ALOGS>
-1.98

> <PUBCHEM_CID>
4138

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
    2.8218   -2.1229    0.0000 O   0  5
    1.6281   -2.2462    0.0000 N   0  3
    1.1385   -3.3418    0.0000 O   0  0
    0.7500   -1.0323    0.0000 C   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -2.6394    0.8543    0.0000 C   0  0
   -3.7533   -0.1515    0.0000 N   0  0
   -5.1816    0.3093    0.0000 N   0  0
   -5.6244    1.7291    0.0000 C   0  0
   -7.1244    1.7291    0.0000 C   0  0
   -7.8298    2.6999    0.0000 O   0  0
   -7.5879    0.3025    0.0000 N   0  0
   -6.3743   -0.5792    0.0000 C   0  0
   -6.3672   -1.7792    0.0000 O   0  0
   -0.7500   -1.0323    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 10  1  0
 15 16  2  0
  7 17  1  0
 17  4  1  0
M  CHG  2   1  -1   2   1
M  END
> <NCC_SAMPLE_ID>
SAM002554913

> <NCC_ISM>
[O-][N+](=O)c1ccc(C=NN2CC(=O)NC2=O)o1

> <NCC_STRUCTURE_ID>
CPD000058271

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C8H6N4O5

> <NCC_STRUCTURE_REAL_AMW>
238.1598

> <NCC_PARENT_AMW>
238.1598

> <NCC_PARENT_EMW>
238.0338

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-1010

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
C11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170019

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
5.8E-3

> <NCC_ALOGP>
0.03

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW CRYSTALS

> <NCC_STRUCTURE_SYNONYMS>
CPD000058271
NITROFURANTOIN
67-20-9

> <NCC_SSSR>
2

> <NCC_TPSA>
118.05

> <NCC_ALOGS>
-2.76

> <PUBCHEM_CID>
4509

$$$$

  SciTegic01311115422D

 21 22  0  0  0  0            999 V2000
   -1.7877   -7.0473    0.0000 C   0  0
   -1.7750   -5.8473    0.0000 N   0  0
   -0.4678   -5.1099    0.0000 C   0  0
   -0.4519   -3.6092    0.0000 C   0  0
    0.8553   -2.8717    0.0000 C   0  0
    0.8711   -1.3689    0.0000 C   0  0
    2.2245   -0.7311    0.0000 C   0  0
    3.3446   -1.7734    0.0000 C   0  0
    4.7913   -1.3067    0.0000 C   0  0
    5.1180    0.0933    0.0000 C   0  0
    4.0135    1.1200    0.0000 C   0  0
    2.5823    0.7000    0.0000 C   0  0
    1.6490    1.9290    0.0000 C   0  0
    0.1244    1.9290    0.0000 C   0  0
   -0.7934    0.7623    0.0000 C   0  0
   -2.2245    1.1978    0.0000 C   0  0
   -3.3290    0.1556    0.0000 C   0  0
   -3.0179   -1.2445    0.0000 C   0  0
   -1.5712   -1.7423    0.0000 C   0  0
   -0.4667   -0.7156    0.0000 C   0  0
    7.6180   -2.7095    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  6  1  0
 20 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554915

> <NCC_ISM>
CNCCC=C1c2ccccc2CCc3ccccc13.Cl

> <NCC_STRUCTURE_ID>
CPD000058486

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C19H21N.HCl

> <NCC_STRUCTURE_REAL_AMW>
299.8446

> <NCC_PARENT_AMW>
263.3837

> <NCC_PARENT_EMW>
263.1673

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-4950

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
D11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170020

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
1

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
3.2E-3

> <NCC_ALOGP>
4.66

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058486
Pamelor

> <NCC_SSSR>
3

> <NCC_TPSA>
12.03

> <NCC_ALOGS>
-5.48

> <PUBCHEM_CID>
441358

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
   -1.2907    2.9981    0.0000 C   0  0
   -2.5870    3.7544    0.0000 C   0  0
   -2.7213    5.2356    0.0000 N   0  0
   -4.1878    5.5510    0.0000 C   0  0
   -4.9409    4.2538    0.0000 C   0  0
   -3.9399    3.1366    0.0000 N   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    5.0929    2.0269    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554916

> <NCC_ISM>
C(C1=NCCN1)c2cccc3ccccc23.Cl

> <NCC_STRUCTURE_ID>
CPD000058292

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C14H14N2.HCl

> <NCC_STRUCTURE_REAL_AMW>
246.7403

> <NCC_PARENT_AMW>
210.2794

> <NCC_PARENT_EMW>
210.1156

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-7388

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
E11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170021

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
7.4E-3

> <NCC_ALOGP>
3.44

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058292
Albalon

> <NCC_SSSR>
3

> <NCC_TPSA>
24.39

> <NCC_ALOGS>
-3.73

> <PUBCHEM_CID>
11079

$$$$

  SciTegic01311115422D

  9  9  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5956   -2.7031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554917

> <NCC_ISM>
OC(=O)c1cccnc1

> <NCC_STRUCTURE_ID>
CPD000059024

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C6H5NO2

> <NCC_STRUCTURE_REAL_AMW>
123.1115

> <NCC_PARENT_AMW>
123.1115

> <NCC_PARENT_EMW>
123.0320

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-9547

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
F11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170022

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
8.1E0

> <NCC_ALOGP>
0.29

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000059024
Nicotinic Acid
59-67-6

> <NCC_SSSR>
1

> <NCC_TPSA>
50.19

> <NCC_ALOGS>
-0.19

> <PUBCHEM_CID>
938

$$$$

  SciTegic01311115422D

 33 33  0  0  0  0            999 V2000
    8.8386   -0.9317    0.0000 C   0  0
    7.7965   -1.5269    0.0000 N   0  0
    7.7913   -2.7269    0.0000 C   0  0
    6.4998   -0.7712    0.0000 C   0  0
    5.1966   -1.5155    0.0000 C   0  0
    3.8999   -0.7599    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5931   -3.0051    0.0000 C   0  0
    3.8902   -3.7584    0.0000 C   0  0
    3.8866   -5.2584    0.0000 C   0  0
    2.5858   -6.0053    0.0000 C   0  0
    1.2885   -5.2521    0.0000 C   0  0
    1.2921   -3.7521    0.0000 C   0  0
    0.2543   -3.1497    0.0000 C   0  0
   10.3023   -2.5649    0.0000 O   0  0
   10.3023   -3.7649    0.0000 C   0  0
    9.2629   -4.3646    0.0000 O   0  0
   11.6023   -4.5149    0.0000 C   0  0
   12.9023   -3.7649    0.0000 C   0  0
   13.9411   -4.3655    0.0000 O   0  0
   12.9037   -2.2641    0.0000 C   0  0
   14.2037   -1.5141    0.0000 C   0  0
   14.2048   -0.3141    0.0000 O   0  0
   15.2425   -2.1147    0.0000 O   0  0
   12.9035   -5.2948    0.0000 C   0  0
   13.9428   -5.8947    0.0000 O   0  0
   12.0377   -5.7953    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554918

> <NCC_ISM>
CN(C)CCOC(c1ccccc1)c2ccccc2C.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000058817

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C18H23NO.C6H8O7

> <NCC_STRUCTURE_REAL_AMW>
461.5121

> <NCC_PARENT_AMW>
269.3881

> <NCC_PARENT_EMW>
269.1779

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
O-3697

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
G11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170023

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
4.4E-3

> <NCC_ALOGP>
3.55

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058817
Norflex
4682-36-4

> <NCC_SSSR>
2

> <NCC_TPSA>
12.47

> <NCC_ALOGS>
-3.95

> <PUBCHEM_CID>
83823

$$$$

  SciTegic01311115422D

 34 36  0  0  1  0            999 V2000
    4.3122   -4.1184    0.0000 C   0  0
    3.2722   -3.5199    0.0000 N   0  0
    2.2340   -4.1217    0.0000 C   0  0
    3.2691   -2.0191    0.0000 C   0  0  1  0  0  0
    1.9711   -1.2660    0.0000 C   0  0  2  0  0  0
    0.6891   -2.0191    0.0000 C   0  0  1  0  0  0
    0.6923   -3.2191    0.0000 O   0  0
   -0.6089   -1.2660    0.0000 C   0  0  1  0  0  0
   -0.6089    0.2243    0.0000 C   0  0
    0.6891    0.9935    0.0000 C   0  0
    0.6923    2.1935    0.0000 O   0  0
    1.9711    0.2243    0.0000 C   0  0  1  0  0  0
    1.9743    1.4243    0.0000 O   0  0
    3.2691    0.9935    0.0000 C   0  0
    4.5671    0.2243    0.0000 C   0  0
    5.8752    0.9603    0.0000 C   0  0
    6.9081    0.3494    0.0000 O   0  0
    5.8883    2.1603    0.0000 N   0  0
    4.5671   -1.2660    0.0000 C   0  0
    5.6070   -1.8648    0.0000 O   0  0
    3.2691    2.1935    0.0000 O   0  0
   -1.9070    0.9935    0.0000 C   0  0
   -1.9070    2.1935    0.0000 O   0  0
   -3.2050    0.2243    0.0000 C   0  0
   -4.5030    0.9935    0.0000 C   0  0
   -4.5030    2.1935    0.0000 O   0  0
   -5.8010    0.2243    0.0000 C   0  0
   -5.8010   -1.2660    0.0000 C   0  0
   -4.5030   -2.0191    0.0000 C   0  0
   -3.2050   -1.2660    0.0000 C   0  0
   -1.9070   -2.0191    0.0000 C   0  0  2  0  0  0
   -0.8540   -2.5946    0.0000 C   0  0
   -2.9599   -2.5948    0.0000 O   0  0
    9.6670   -0.8891    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  5  4  1  6
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  6
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12  5  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19  4  1  0
 19 20  2  0
 14 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 24  1  0
 30 31  1  0
 31  8  1  0
 31 32  1  1
 31 33  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554919

> <NCC_ISM>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O.Cl

> <NCC_STRUCTURE_ID>
CPD001614498

> <NCC_PLATE>
NGP 201-01

> <NCC_STRUCTURE_REAL_MF>
C22H24N2O9.HCl

> <NCC_STRUCTURE_REAL_AMW>
496.9029

> <NCC_PARENT_AMW>
460.4420

> <NCC_PARENT_EMW>
460.1481

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
O-9280

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001801

> <NCC_ALIQUOT_WELL_ID>
H11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170024

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
8

> <NCC_NUM_HACCEPTORS>
11

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
6.0E-1

> <NCC_ALOGP>
-1.04

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001614498
Oxytetracycline hydrochloride
2058-46-0

> <NCC_SSSR>
4

> <NCC_TPSA>
201.85

> <NCC_ALOGS>
-2.68

> <PUBCHEM_CID>
5702102

$$$$

  SciTegic01311115422D

 18 17  0  0  0  0            999 V2000
    6.2253   -8.1139    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4893   -4.0601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9894   -3.3822    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554920

> <NCC_ISM>
CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl

> <NCC_STRUCTURE_ID>
CPD000718771

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C13H20N2O2.HCl

> <NCC_STRUCTURE_REAL_AMW>
272.7761

> <NCC_PARENT_AMW>
236.3152

> <NCC_PARENT_EMW>
236.1524

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-2012

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170025

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
2.2E-1

> <NCC_ALOGP>
2.10

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE CRYSTALS

> <NCC_STRUCTURE_SYNONYMS>
CPD000718771
Novocain

> <NCC_SSSR>
1

> <NCC_TPSA>
55.56

> <NCC_ALOGS>
-1.53

> <PUBCHEM_CID>
5795

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
    3.6387   -0.8963    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    0.0067   -7.2009    0.0000 Cl  0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554921

> <NCC_ISM>
CCc1nc(N)nc(N)c1c2ccc(Cl)cc2

> <NCC_STRUCTURE_ID>
CPD000058714

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C12H13ClN4

> <NCC_STRUCTURE_REAL_AMW>
248.7158

> <NCC_PARENT_AMW>
248.7158

> <NCC_PARENT_EMW>
248.0828

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-4000

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170026

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.4E-4

> <NCC_ALOGP>
2.61

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058714
Pyrimethamine
58-14-0

> <NCC_SSSR>
2

> <NCC_TPSA>
77.82

> <NCC_ALOGS>
-3.12

> <PUBCHEM_CID>
4993

$$$$

  SciTegic01311115422D

 28 29  0  0  0  0            999 V2000
    3.9600    9.2247    0.0000 C   0  0
    3.9520    8.2248    0.0000 C   0  0
    4.9865    7.6168    0.0000 C   0  0
    2.6467    7.4840    0.0000 N   0  3
    1.6121    8.0920    0.0000 C   0  0
    2.6346    5.9832    0.0000 C   0  0
    1.3293    5.2425    0.0000 C   0  0
    1.3173    3.7417    0.0000 O   0  0
    0.0120    3.0009    0.0000 C   0  0
   -1.0226    3.6090    0.0000 O   0  0
    0.0000    1.5002    0.0000 C   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 O   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    2.5978    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
    2.6564    9.0140    0.0000 C   0  0
    1.6213    9.6211    0.0000 C   0  0
    3.5257    9.5082    0.0000 C   0  0
    7.7458    4.1366    0.0000 Br  0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 11  1  0
 24 19  1  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
M  CHG  2   4   1  28  -1
M  END
> <NCC_SAMPLE_ID>
SAM002554922

> <NCC_ISM>
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C.[Br-]

> <NCC_STRUCTURE_ID>
CPD000058661

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C23H30NO3.Br-

> <NCC_STRUCTURE_REAL_AMW>
448.4019

> <NCC_PARENT_AMW>
368.4979

> <NCC_PARENT_EMW>
368.2225

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-4211

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170027

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
4.5E-1

> <NCC_ALOGP>
2.77

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058661
Pro-Banthine
50-34-0

> <NCC_SSSR>
3

> <NCC_TPSA>
35.53

> <NCC_ALOGS>
-6.77

> <PUBCHEM_CID>
9279

$$$$

  SciTegic01311115422D

 19 19  0  0  0  0            999 V2000
    4.9397   -5.8525    0.0000 C   0  0
    3.9005   -5.2525    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    1.3018   -3.7547    0.0000 C   0  0
    1.3044   -5.2556    0.0000 C   0  0
    0.2666   -5.8580    0.0000 C   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6383   -2.0999    0.0000 O   0  0
    3.6378   -0.9001    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.6387    0.8962    0.0000 O   0  0
   -2.6024    2.6977    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554923

> <NCC_ISM>
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000058280

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C13H19NO4S

> <NCC_STRUCTURE_REAL_AMW>
285.3593

> <NCC_PARENT_AMW>
285.3593

> <NCC_PARENT_EMW>
285.1034

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-4901

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170028

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
2.5E-1

> <NCC_ALOGP>
1.52

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058280
Probenecid
57-66-9

> <NCC_SSSR>
1

> <NCC_TPSA>
74.68

> <NCC_ALOGS>
-2.84

> <PUBCHEM_CID>
4911

$$$$

  SciTegic01311115422D

 11 10  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
   -1.3039   -3.7494    0.0000 N   0  3
   -1.3064   -4.9494    0.0000 O   0  0
    5.0987   -1.8751    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  2  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
M  CHG  1   9   1
M  END
> <NCC_SAMPLE_ID>
SAM002554924

> <NCC_ISM>
CN/1C=CC=C\C1=C/[NH+]=O.Cl

> <NCC_STRUCTURE_ID>
CPD001906769

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C7H9N2O.HCl

> <NCC_STRUCTURE_REAL_AMW>
173.6200

> <NCC_PARENT_AMW>
137.1591

> <NCC_PARENT_EMW>
137.0714

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-6832

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170029

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_ALOGP>
-0.10

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001906769
PYRIDINE-2-ALDOXIME METHOCHLORIDE

> <NCC_TPSA>
34.28

> <PUBCHEM_CID>
16219909

$$$$

  SciTegic01311115422D

 16 17  0  0  0  0            999 V2000
    3.1611    0.6704    0.0000 C   0  0
    2.7502   -0.4571    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 O   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
    1.7713   -2.1535    0.0000 C   0  0
    3.2417   -2.4501    0.0000 C   0  0
    3.7200   -3.8718    0.0000 C   0  0
    2.7279   -4.9969    0.0000 C   0  0
    1.2576   -4.7003    0.0000 C   0  0
    0.7792   -3.2786    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554925

> <NCC_ISM>
CCC1(C(=O)NCNC1=O)c2ccccc2

> <NCC_STRUCTURE_ID>
CPD000058501

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C12H14N2O2

> <NCC_STRUCTURE_REAL_AMW>
218.2562

> <NCC_PARENT_AMW>
218.2562

> <NCC_PARENT_EMW>
218.1055

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-8250

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170030

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
7.8E-3

> <NCC_ALOGP>
0.62

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058501
Primidone
125-33-7

> <NCC_SSSR>
2

> <NCC_TPSA>
58.20

> <NCC_ALOGS>
-2.32

> <PUBCHEM_CID>
4909

$$$$

  SciTegic01311115422D

 11 11  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 S   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554926

> <NCC_ISM>
CCCc1cc(O)nc(S)n1

> <NCC_STRUCTURE_ID>
CPD000058275

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C7H10N2OS

> <NCC_STRUCTURE_REAL_AMW>
170.2298

> <NCC_PARENT_AMW>
170.2298

> <NCC_PARENT_EMW>
170.0513

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-8806

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170031

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
5.9E0

> <NCC_ALOGP>
2.17

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058275
Propylthiouracil
51-52-5

> <NCC_SSSR>
1

> <NCC_TPSA>
46.01

> <NCC_ALOGS>
-2.34

> <PUBCHEM_CID>
657298

$$$$

  SciTegic01311115422D

  9  9  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5956   -2.7031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554927

> <NCC_ISM>
NC(=O)c1cnccn1

> <NCC_STRUCTURE_ID>
CPD000036662

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C5H5N3O

> <NCC_STRUCTURE_REAL_AMW>
123.1145

> <NCC_PARENT_AMW>
123.1145

> <NCC_PARENT_EMW>
123.0432

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-9640

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170032

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.7E-1

> <NCC_ALOGP>
-0.71

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000036662
Pyrazinamide
98-96-4

> <NCC_SSSR>
1

> <NCC_TPSA>
68.87

> <NCC_ALOGS>
-0.12

> <PUBCHEM_CID>
1046

$$$$

  SciTegic01311115422D

 18 17  0  0  0  0            999 V2000
    6.2253   -8.1139    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    6.4889   -5.2601    0.0000 C   0  0
    6.4893   -4.0601    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9894   -3.3822    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554928

> <NCC_ISM>
CCN(CC)CCNC(=O)c1ccc(N)cc1.Cl

> <NCC_STRUCTURE_ID>
CPD000059079

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C13H21N3O.HCl

> <NCC_STRUCTURE_REAL_AMW>
271.7914

> <NCC_PARENT_AMW>
235.3305

> <NCC_PARENT_EMW>
235.1684

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-9941

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170033

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
2.7E0

> <NCC_ALOGP>
1.42

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000059079
Pronestyl

> <NCC_SSSR>
1

> <NCC_TPSA>
58.36

> <NCC_ALOGS>
-1.88

> <PUBCHEM_CID>
66068

$$$$

  SciTegic01311115422D

 18 19  0  0  0  0            999 V2000
    5.9986   -6.6363    0.0000 C   0  0
    5.5083   -5.5411    0.0000 C   0  0
    6.2556   -4.2405    0.0000 N   0  0
    5.2496   -3.1278    0.0000 O   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6378   -0.9001    0.0000 O   0  0
    3.6383   -2.0999    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    4.0404   -5.2322    0.0000 C   0  0
    3.1455   -6.0317    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  5 17  2  0
 17  2  1  0
 17 18  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554929

> <NCC_ISM>
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C

> <NCC_STRUCTURE_ID>
CPD000037657

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C11H13N3O3S

> <NCC_STRUCTURE_REAL_AMW>
267.3033

> <NCC_PARENT_AMW>
267.3033

> <NCC_PARENT_EMW>
267.0677

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
S-0069

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170034

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
8.2E-2

> <NCC_ALOGP>
1.14

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000037657
Sulfisoxazole
127-69-5

> <NCC_SSSR>
2

> <NCC_TPSA>
98.22

> <NCC_ALOGS>
-2.93

> <PUBCHEM_CID>
5344

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
    5.9986   -6.6363    0.0000 C   0  0
    5.5083   -5.5410    0.0000 C   0  0
    4.0404   -5.2322    0.0000 C   0  0
    3.8995   -3.7516    0.0000 C   0  0
    2.5997   -3.0012    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6378   -0.9001    0.0000 O   0  0
    3.6383   -2.0999    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.2496   -3.1278    0.0000 N   0  0
    6.2556   -4.2405    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  4 16  2  0
 16 17  1  0
 17  2  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554930

> <NCC_ISM>
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1

> <NCC_STRUCTURE_ID>
CPD000058223

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C10H11N3O3S

> <NCC_STRUCTURE_REAL_AMW>
253.2763

> <NCC_PARENT_AMW>
253.2763

> <NCC_PARENT_EMW>
253.0521

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
S-0380

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170035

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.4E-2

> <NCC_ALOGP>
0.79

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058223
Sulfamethoxazole

> <NCC_SSSR>
2

> <NCC_TPSA>
98.22

> <NCC_ALOGS>
-2.74

> <PUBCHEM_CID>
5329

$$$$

  SciTegic01311115422D

 14 14  0  0  0  0            999 V2000
    5.1984   -2.7012    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    6.2384   -0.9019    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6377   -2.1009    0.0000 O   0  0
    2.5984   -2.7004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554931

> <NCC_ISM>
CC(=O)NS(=O)(=O)c1ccc(N)cc1

> <NCC_STRUCTURE_ID>
CPD000058173

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C8H10N2O3S

> <NCC_STRUCTURE_REAL_AMW>
214.2396

> <NCC_PARENT_AMW>
214.2396

> <NCC_PARENT_EMW>
214.0412

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
S-0591

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170036

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
7.0E-2

> <NCC_ALOGP>
0.15

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058173
Sulfacetamide
144-80-9

> <NCC_SSSR>
1

> <NCC_TPSA>
89.26

> <NCC_ALOGS>
-1.71

> <PUBCHEM_CID>
5320

$$$$

  SciTegic01311115422D

 29 32  0  0  0  0            999 V2000
    6.2421   -5.7482    0.0000 O   0  0
    5.1017   -6.1219    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 S   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.6747   -6.1134    0.0000 C   0  0
    1.5369   -5.7319    0.0000 O   0  0
    3.1332   -7.5416    0.0000 N   0  0
    4.6332   -7.5468    0.0000 N   0  0
    5.5111   -8.7640    0.0000 C   0  0
    5.0018  -10.1696    0.0000 C   0  0
    5.9683  -11.3167    0.0000 C   0  0
    7.4450  -11.0533    0.0000 C   0  0
    7.9552   -9.6427    0.0000 C   0  0
    6.9887   -8.4956    0.0000 C   0  0
    2.2469   -8.7527    0.0000 C   0  0
    0.7527   -8.7026    0.0000 C   0  0
   -0.0396   -9.9763    0.0000 C   0  0
    0.6673  -11.2993    0.0000 C   0  0
    2.1665  -11.3486    0.0000 C   0  0
    2.9588  -10.0749    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554932

> <NCC_ISM>
O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4

> <NCC_STRUCTURE_ID>
CPD000058991

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C23H20N2O3S

> <NCC_STRUCTURE_REAL_AMW>
404.4846

> <NCC_PARENT_AMW>
404.4846

> <NCC_PARENT_EMW>
404.1194

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
S-2382

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170037

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
8.8E-2

> <NCC_ALOGP>
2.92

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058991
Sulfinpyrazone

> <NCC_SSSR>
4

> <NCC_TPSA>
57.69

> <NCC_ALOGS>
-3.09

> <PUBCHEM_CID>
5342

$$$$

  SciTegic01311115422D

 25 27  0  0  0  0            999 V2000
    3.7889    0.0269    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.1812    2.6271    0.0000 C   0  0
    3.6500    2.9355    0.0000 C   0  0
    4.0244    4.0756    0.0000 O   0  0
    4.4505    2.0415    0.0000 O   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -3.3560    1.3452    0.0000 F   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    1.1889   -3.7475    0.0000 C   0  0
    1.6591   -5.1719    0.0000 C   0  0
    0.6607   -6.2914    0.0000 C   0  0
   -0.8080   -5.9865    0.0000 C   0  0
   -1.2783   -4.5621    0.0000 C   0  0
   -0.2799   -3.4426    0.0000 C   0  0
   -1.8093   -7.1045    0.0000 S   0  0
   -2.9839   -6.8589    0.0000 O   0  0
   -1.4350   -8.2446    0.0000 C   0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
 15  2  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554933

> <NCC_ISM>
CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C/c3ccc(cc3)S(=O)C

> <NCC_STRUCTURE_ID>
CPD000326718

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C20H17FO3S

> <NCC_STRUCTURE_REAL_AMW>
356.4126

> <NCC_PARENT_AMW>
356.4126

> <NCC_PARENT_EMW>
356.0882

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
S-2641

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170038

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
9.8E-3

> <NCC_ALOGP>
2.96

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000326718
Sulindac

> <NCC_SSSR>
3

> <NCC_TPSA>
54.37

> <NCC_ALOGS>
-4.15

> <PUBCHEM_CID>
1548887

$$$$

  SciTegic01311115422D

 31 34  0  0  1  0            999 V2000
   -5.5462    3.0925    0.0000 C   0  0
   -4.5061    2.4940    0.0000 N   0  0
   -3.4679    3.0958    0.0000 C   0  0
   -4.5030    0.9935    0.0000 C   0  0  1  0  0  0
   -3.2050    0.2243    0.0000 C   0  0  2  0  0  0
   -1.9070    0.9935    0.0000 C   0  0
   -0.6089    0.2243    0.0000 C   0  0  2  0  0  0
    0.6891    0.9935    0.0000 C   0  0  0  0  0  3
    0.6923    2.1935    0.0000 C   0  0
    1.9711    0.2243    0.0000 C   0  0
    3.2691    0.9935    0.0000 C   0  0
    4.5671    0.2243    0.0000 C   0  0
    4.5671   -1.2660    0.0000 C   0  0
    3.2691   -2.0191    0.0000 C   0  0
    3.2691   -3.2191    0.0000 O   0  0
    1.9711   -1.2660    0.0000 C   0  0
    0.6891   -2.0191    0.0000 C   0  0
   -0.6089   -1.2660    0.0000 C   0  0
   -1.9070   -2.0191    0.0000 C   0  0
   -1.9070   -3.2191    0.0000 O   0  0
   -3.2050   -1.2660    0.0000 C   0  0  1  0  0  0
   -3.2050   -2.4660    0.0000 O   0  0
   -4.5030   -2.0191    0.0000 C   0  0
   -5.8010   -1.2660    0.0000 C   0  0
   -7.1046   -2.0099    0.0000 C   0  0
   -8.1411   -1.4053    0.0000 O   0  0
   -7.1103   -3.2099    0.0000 N   0  0
   -5.8010    0.2243    0.0000 C   0  0
   -6.8436    0.8184    0.0000 O   0  0
   -4.5030   -3.2191    0.0000 O   0  0
    0.6923   -3.2191    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  6
  7  6  1  6
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
 16 17  1  0
 17 18  2  3
 18  7  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21  5  1  0
 21 22  1  1
 21 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  4  1  0
 28 29  2  0
 23 30  1  0
 17 31  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554934

> <NCC_ISM>
CN(C)[C@H]1[C@@H]2C[C@@H]3[C](C)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O

> <NCC_STRUCTURE_ID>
CPD001906770

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C22H23N2O7

> <NCC_STRUCTURE_REAL_AMW>
427.4272

> <NCC_PARENT_AMW>
427.4272

> <NCC_PARENT_EMW>
427.1505

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-1856

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170039

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
8

> <NCC_ALOGP>
0.00

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001906770
TETRACYCLINE

> <NCC_TPSA>
161.38

> <PUBCHEM_CID>
49842935

$$$$

  SciTegic01311115422D

 13 14  0  0  0  0            999 V2000
   -3.3560    1.3452    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -3.3560   -1.3452    0.0000 O   0  0
   -1.0028   -1.5132    0.0000 N   0  0
   -0.9991   -2.7132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -0.9991    2.7132    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
 11 12  1  0
 12  2  1  0
 12 13  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002554935

> <NCC_ISM>
Cn1c(=O)n(C)c2[nH]cnc2c1=O

> <NCC_STRUCTURE_ID>
CPD000058537

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C7H8N4O2

> <NCC_STRUCTURE_REAL_AMW>
180.1666

> <NCC_PARENT_AMW>
180.1666

> <NCC_PARENT_EMW>
180.0647

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-3611

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170040

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
2.4E-2

> <NCC_ALOGP>
-0.32

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058537
Theophylline
58-55-9

> <NCC_SSSR>
2

> <NCC_TPSA>
72.68

> <NCC_ALOGS>
-0.81

> <PUBCHEM_CID>
2153

$$$$

  SciTegic01311115422D

 18 18  0  0  0  0            999 V2000
   11.4383   -0.9035    0.0000 C   0  0
   10.3987   -1.5029    0.0000 C   0  0
    9.0990   -0.7525    0.0000 C   0  0
    7.7988   -1.5020    0.0000 C   0  0
    6.4990   -0.7516    0.0000 N   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.1984   -2.7012    0.0000 O   0  0
    3.8990   -0.7508    0.0000 N   0  0
    2.5988   -1.5004    0.0000 S   0  0
    3.6377   -2.1009    0.0000 O   0  0
    2.5984   -2.7004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 12  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554936

> <NCC_ISM>
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1

> <NCC_STRUCTURE_ID>
CPD000058363

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C12H18N2O3S

> <NCC_STRUCTURE_REAL_AMW>
270.3476

> <NCC_PARENT_AMW>
270.3476

> <NCC_PARENT_EMW>
270.1038

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-4213

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170041

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
6.8E-4

> <NCC_ALOGP>
2.04

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058363
Tolbutamide
64-77-7

> <NCC_SSSR>
1

> <NCC_TPSA>
75.27

> <NCC_ALOGS>
-3.13

> <PUBCHEM_CID>
5505

$$$$

  SciTegic01311115422D

 19 21  0  0  0  0            999 V2000
   -3.6486    1.3517    0.0000 N   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 N   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2928   -2.6973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    3.6321    1.3486    0.0000 N   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 N   0  0
    3.8926   -1.4990    0.0000 C   0  0
    5.1929   -0.7510    0.0000 C   0  0
    6.4908   -1.5029    0.0000 C   0  0
    6.4885   -3.0029    0.0000 C   0  0
    5.1883   -3.7510    0.0000 C   0  0
    3.8904   -2.9990    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12  6  1  0
 12 13  2  0
 13  2  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554937

> <NCC_ISM>
Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3

> <NCC_STRUCTURE_ID>
CPD000059118

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C12H11N7

> <NCC_STRUCTURE_REAL_AMW>
253.2669

> <NCC_PARENT_AMW>
253.2669

> <NCC_PARENT_EMW>
253.1075

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-6747

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170042

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
6

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
2.9E-4

> <NCC_ALOGP>
1.21

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW POWDER, GREEN CAST

> <NCC_STRUCTURE_SYNONYMS>
CPD000059118
Triamterene
396-01-0

> <NCC_SSSR>
3

> <NCC_TPSA>
129.62

> <NCC_ALOGS>
-2.41

> <PUBCHEM_CID>
5546

$$$$

  SciTegic01311115422D

 12 11  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3933   -1.1283    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002554938

> <NCC_ISM>
NCCc1ccc(O)c(O)c1.Cl

> <NCC_STRUCTURE_ID>
CPD000059081

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C8H11NO2.HCl

> <NCC_STRUCTURE_REAL_AMW>
189.6424

> <NCC_PARENT_AMW>
153.1815

> <NCC_PARENT_EMW>
153.0789

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
H-5381

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170043

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
6.5E0

> <NCC_ALOGP>
-0.40

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000059081
Intropin

> <NCC_SSSR>
1

> <NCC_TPSA>
66.48

> <NCC_ALOGS>
-1.27

> <PUBCHEM_CID>
65340

$$$$

  SciTegic01311115422D

 22 25  0  0  0  0            999 V2000
    6.2657    0.4437    0.0000 Cl  0  0
    5.1180    0.0933    0.0000 C   0  0
    4.7913   -1.3067    0.0000 C   0  0
    3.3446   -1.7734    0.0000 C   0  0
    2.2245   -0.7311    0.0000 C   0  0
    0.8711   -1.3689    0.0000 O   0  0
   -0.4667   -0.7156    0.0000 C   0  0
   -1.5712   -1.7423    0.0000 C   0  0
   -3.0179   -1.2445    0.0000 C   0  0
   -3.3290    0.1556    0.0000 C   0  0
   -2.2245    1.1978    0.0000 C   0  0
   -0.7934    0.7623    0.0000 C   0  0
    0.1244    1.9290    0.0000 N   0  0
    1.6490    1.9290    0.0000 C   0  0
    2.3161    3.2733    0.0000 N   0  0
    3.8191    3.3037    0.0000 C   0  0
    4.5436    4.6171    0.0000 C   0  0
    3.7683    5.9013    0.0000 N   0  0
    2.2686    5.8720    0.0000 C   0  0
    1.5441    4.5585    0.0000 C   0  0
    2.5823    0.7000    0.0000 C   0  0
    4.0135    1.1200    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 14 21  1  0
 21  5  1  0
 21 22  2  0
 22  2  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564189

> <NCC_ISM>
Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1

> <NCC_STRUCTURE_ID>
CPD000058416

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C17H16ClN3O

> <NCC_STRUCTURE_REAL_AMW>
313.7875

> <NCC_PARENT_AMW>
313.7875

> <NCC_PARENT_EMW>
313.0981

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-2543

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170044

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
2.1E-3

> <NCC_ALOGP>
2.81

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058416
AMOXAPINE
14028-44-5

> <NCC_SSSR>
4

> <NCC_TPSA>
36.86

> <NCC_ALOGS>
-3.25

> <PUBCHEM_CID>
2170

$$$$

  SciTegic01311115422D

 19 21  0  0  1  0            999 V2000
   -0.9991    2.7132    0.0000 N   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
    2.1852   -2.6281    0.0000 C   0  0  2  0  0  0
    1.2071   -3.7498    0.0000 O   0  0
    1.9971   -5.0249    0.0000 C   0  0  2  0  0  0
    1.4277   -6.4107    0.0000 C   0  0
    0.2385   -6.5715    0.0000 O   0  0
    3.4539   -4.6676    0.0000 C   0  0  1  0  0  0
    4.3702   -5.4425    0.0000 O   0  0
    3.5643   -3.1717    0.0000 C   0  0  2  0  0  0
    4.5805   -2.5334    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  1  0
 10  6  2  0
 11  7  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  6
 16 18  1  0
 18 11  1  0
 18 19  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002564191

> <NCC_ISM>
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <NCC_STRUCTURE_ID>
CPD000471872

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C10H13N5O4

> <NCC_STRUCTURE_REAL_AMW>
267.2451

> <NCC_PARENT_AMW>
267.2451

> <NCC_PARENT_EMW>
267.0967

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-5908

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170045

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000471872
Adenine 9-beta;-D-arabinofuranoside

> <NCC_SSSR>
3

> <NCC_TPSA>
139.54

> <PUBCHEM_CID>
21704

$$$$

  SciTegic01311115422D

 19 19  0  0  0  0            999 V2000
    6.2253   -8.1139    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.1470   -8.1099    0.0000 C   0  0
    5.1894   -6.0109    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.9336   -3.1588    0.0000 O   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -4.9395    1.3433    0.0000 O   0  0
   -3.8969   -0.4545    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564193

> <NCC_ISM>
CC(C)NCC(O)COc1ccc(CC(=O)N)cc1

> <NCC_STRUCTURE_ID>
CPD000036768

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C14H22N2O3

> <NCC_STRUCTURE_REAL_AMW>
266.3416

> <NCC_PARENT_AMW>
266.3416

> <NCC_PARENT_EMW>
266.1630

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-8890

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170046

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
1.6E0

> <NCC_ALOGP>
0.57

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000036768
ATENOLOL
29122-68-7

> <NCC_SSSR>
1

> <NCC_TPSA>
84.58

> <NCC_ALOGS>
-2.81

> <PUBCHEM_CID>
2249

$$$$

  SciTegic01311115422D

 28 30  0  0  0  0            999 V2000
    0.2552   -3.1461    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8982   -0.7550    0.0000 C   0  0
    5.1971   -1.5054    0.0000 C   0  0
    6.4964   -0.7559    0.0000 C   0  0
    6.4970    0.7441    0.0000 C   0  0
    7.7955    1.4967    0.0000 O   0  0
    7.7939    2.9975    0.0000 C   0  0
    9.0924    3.7501    0.0000 C   0  0
    9.0908    5.2510    0.0000 N   0  0
   10.1291    5.8527    0.0000 C   0  0
    8.0508    5.8495    0.0000 C   0  0
    5.1982    1.4946    0.0000 C   0  0
    3.8989    0.7451    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    3.8934   -5.2570    0.0000 C   0  0
    5.1924   -6.0070    0.0000 C   0  0
    6.4915   -5.2571    0.0000 C   0  0
    6.4915   -3.7571    0.0000 C   0  0
    5.1925   -3.0070    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 14 21  1  0
 21 22  2  0
 22 11  1  0
  3 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002703133

> <NCC_ISM>
CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3

> <NCC_STRUCTURE_ID>
CPD001491671

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C26H29NO

> <NCC_STRUCTURE_REAL_AMW>
371.5155

> <NCC_PARENT_AMW>
371.5155

> <NCC_PARENT_EMW>
371.2249

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3027

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170047

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_ALOGP>
6.32

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001491671
Tamoxifen
10540-29-1

> <NCC_TPSA>
12.47

> <PUBCHEM_CID>
5376

$$$$

  SciTegic01311115422D

 25 26  0  0  0  0            999 V2000
    7.5395   -1.3388    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0031   -3.0008    0.0000 O   0  0
    1.3039   -3.7494    0.0000 C   0  0
    1.3092   -5.2494    0.0000 C   0  0
    2.6108   -5.9949    0.0000 C   0  0
    3.9073   -5.2404    0.0000 C   0  0
    3.9021   -3.7404    0.0000 C   0  0
    2.6004   -2.9949    0.0000 C   0  0
   -2.5988   -1.5004    0.0000 S   0  0
   -3.6384   -0.9011    0.0000 O   0  0
   -2.5984   -2.7004    0.0000 O   0  0
   -3.6377   -2.1009    0.0000 N   0  0
   -0.0031    3.0008    0.0000 C   0  0
   -1.0432    3.5993    0.0000 O   0  0
    1.0351    3.6026    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564195

> <NCC_ISM>
CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000058418

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C17H20N2O5S

> <NCC_STRUCTURE_REAL_AMW>
364.4174

> <NCC_PARENT_AMW>
364.4174

> <NCC_PARENT_EMW>
364.1092

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
B-6536

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170048

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
1.7E-2

> <NCC_ALOGP>
3.22

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058418
BUMETANIDE

> <NCC_SSSR>
2

> <NCC_TPSA>
118.72

> <NCC_ALOGS>
-4.14

> <PUBCHEM_CID>
2471

$$$$

  SciTegic01311115422D

 32 35  0  0  1  0            999 V2000
    0.8352    7.0198    0.0000 C   0  0
    0.8998    5.8216    0.0000 C   0  0
    2.2376    5.1414    0.0000 C   0  0
    3.2432    5.7961    0.0000 O   0  0
    2.3184    3.6427    0.0000 O   0  0
    3.3032    2.5367    0.0000 C   0  0  2  0  0  0
    4.5625    1.8067    0.0000 C   0  0  1  0  0  0
    5.6022    2.4058    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  2  0  0  0
   -0.4322   -0.8715    0.0000 F   0  0
   -0.4562    1.7885    0.0000 C   0  0  1  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    2.0413    2.9885    0.0000 C   0  0
    4.2762    3.6537    0.0000 C   0  0
    5.4590    3.4511    0.0000 O   0  0
    3.7564    5.0616    0.0000 C   0  0
    4.5228    5.9849    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  3
 19 20  1  0
 20 14  1  0
 20 21  1  1
 20 22  1  0
 22 11  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 10  1  0
 27  6  1  0
 27 28  1  1
  6 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564250

> <NCC_ISM>
CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl

> <NCC_STRUCTURE_ID>
CPD000058745

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C25H32ClFO5

> <NCC_STRUCTURE_REAL_AMW>
466.9794

> <NCC_PARENT_AMW>
466.9794

> <NCC_PARENT_EMW>
466.1922

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-0631

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170049

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
1.8E-6

> <NCC_ALOGP>
3.48

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058745
CLOBETASOL PROPIONATE

> <NCC_SSSR>
4

> <NCC_TPSA>
80.67

> <NCC_ALOGS>
-5.05

> <PUBCHEM_CID>
32798

$$$$

  SciTegic01311115422D

 22 23  0  0  0  0            999 V2000
    2.6443    7.1832    0.0000 C   0  0
    2.6346    5.9832    0.0000 N   0  0
    3.6692    5.3752    0.0000 C   0  0
    1.3293    5.2425    0.0000 C   0  0
    1.3173    3.7417    0.0000 C   0  0
    0.0120    3.0009    0.0000 C   0  0
    0.0000    1.5002    0.0000 N   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 S   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    4.9360    1.3500    0.0000 Cl  0  0
    2.5978    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
    7.6965    2.9919    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21  7  1  0
 21 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564196

> <NCC_ISM>
CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13.Cl

> <NCC_STRUCTURE_ID>
CPD000058254

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C17H19ClN2S.HCl

> <NCC_STRUCTURE_REAL_AMW>
355.3263

> <NCC_PARENT_AMW>
318.8654

> <NCC_PARENT_EMW>
318.0957

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-1641

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170050

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
7.1E-4

> <NCC_ALOGP>
5.26

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058254
Sonazine
69-09-0

> <NCC_SSSR>
3

> <NCC_TPSA>
6.48

> <NCC_ALOGS>
-4.88

> <PUBCHEM_CID>
6240

$$$$

  SciTegic01311115422D

 30 32  0  0  0  0            999 V2000
    9.8115   -3.2865    0.0000 C   0  0
    9.3191   -2.1921    0.0000 C   0  0
   10.0639   -0.8901    0.0000 N   0  0
    9.0558    0.2206    0.0000 N   0  0
    7.7069   -0.4058    0.0000 C   0  0
    6.4026    0.3368    0.0000 S   0  0
    5.1070   -0.4207    0.0000 C   0  0
    3.8026    0.3219    0.0000 C   0  0
    2.5149   -0.4426    0.0000 C   0  0
    1.2474    0.3219    0.0000 N   0  0
    1.2474    1.8309    0.0000 C   0  0
    2.5149    2.5552    0.0000 S   0  0
    3.8026    1.8309    0.0000 C   0  0
   -0.2817    1.8309    0.0000 C   0  0
   -1.3423    2.8837    0.0000 N   0  0
   -2.7908    2.4908    0.0000 C   0  0
   -3.0974    1.3306    0.0000 O   0  0
   -3.8560    3.5480    0.0000 C   0  0
   -5.3045    3.1551    0.0000 N   0  0
   -6.4539    4.0988    0.0000 C   0  0
   -7.7077    3.2754    0.0000 N   0  0
   -7.3120    1.8285    0.0000 N   0  0
   -5.8137    1.7577    0.0000 N   0  0
   -0.2817    0.3219    0.0000 C   0  0
   -1.1302   -0.5266    0.0000 O   0  0
    2.5083   -1.9432    0.0000 C   0  0
    3.5444   -2.5485    0.0000 O   0  0
    1.4662   -2.5382    0.0000 O   0  5
    7.8507   -1.8861    0.0000 S   0  0
   12.5639    0.2690    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 14 24  1  0
 24 10  1  0
 24 25  2  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
  5 29  1  0
 29  2  1  0
M  CHG  2  28  -1  30   1
M  END
> <NCC_SAMPLE_ID>
SAM002564200

> <NCC_ISM>
Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4cnnn4)C3=O)C(=O)[O-])s1.[Na+]

> <NCC_STRUCTURE_ID>
CPD001491644

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C14H13N8O4S3.Na+

> <NCC_STRUCTURE_REAL_AMW>
476.4790

> <NCC_PARENT_AMW>
453.4892

> <NCC_PARENT_EMW>
453.0221

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-3538

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170051

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
12

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
1.8E-2

> <NCC_ALOGP>
-0.40

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001491644
CEFAZOLIN SODIUM SALT
27164-46-1

> <NCC_SSSR>
4

> <NCC_TPSA>
158.92

> <NCC_ALOGS>
-2.97

> <PUBCHEM_CID>
4214199

$$$$

  SciTegic01311115422D

 14 14  0  0  1  0            999 V2000
    3.6117   -0.9864    0.0000 C   0  0
    3.1255   -2.0835    0.0000 C   0  0  2  0  0  0
    4.0102   -3.2959    0.0000 C   0  0
    5.2035   -3.1687    0.0000 S   0  0
    1.6332   -2.2426    0.0000 C   0  0
    1.1470   -3.3397    0.0000 O   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 C   0  0
   -0.7500   -1.0323    0.0000 C   0  0  1  0  0  0
   -1.6281   -2.2462    0.0000 C   0  0
   -1.1385   -3.3418    0.0000 O   0  0
   -2.8218   -2.1229    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564201

> <NCC_ISM>
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

> <NCC_STRUCTURE_ID>
CPD000059061

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C9H15NO3S

> <NCC_STRUCTURE_REAL_AMW>
217.2839

> <NCC_PARENT_AMW>
217.2839

> <NCC_PARENT_EMW>
217.0772

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-5737

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170052

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
4.6E0

> <NCC_ALOGP>
1.02

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000059061
CAPTOPRIL

> <NCC_SSSR>
1

> <NCC_TPSA>
57.61

> <NCC_ALOGS>
-1.67

> <PUBCHEM_CID>
44093

$$$$

  SciTegic01311115422D

 19 19  0  0  0  0            999 V2000
    2.8509   -5.8560    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    4.9292   -5.8600    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.2387    0.8917    0.0000 Cl  0  0
   -2.6061    2.9986    0.0000 C   0  0
   -3.9082    3.7448    0.0000 C   0  0
   -3.9127    4.9448    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564202

> <NCC_ISM>
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl

> <NCC_STRUCTURE_ID>
CPD000058372

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C14H19Cl2NO2

> <NCC_STRUCTURE_REAL_AMW>
304.2175

> <NCC_PARENT_AMW>
304.2175

> <NCC_PARENT_EMW>
303.0792

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-6853

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170053

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
5.8E-2

> <NCC_ALOGP>
3.80

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
LIGHT TAN POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058372
CHLORAMBUCIL
305-03-3

> <NCC_SSSR>
1

> <NCC_TPSA>
40.54

> <NCC_ALOGS>
-3.60

> <PUBCHEM_CID>
2708

$$$$

  SciTegic01311115422D

 29 30  0  0  1  0            999 V2000
   -0.7359   -1.9722    0.0000 C   0  0
    0.1121   -1.1230    0.0000 O   0  0
   -0.2817    0.3219    0.0000 C   0  0  2  0  0  0
   -1.7262    0.7158    0.0000 N   0  0
   -2.1152    2.1654    0.0000 C   0  0
   -1.4081    2.8725    0.0000 O   0  0
   -3.5648    2.5542    0.0000 C   0  0
   -3.9538    4.0037    0.0000 C   0  0
   -5.3476    4.5225    0.0000 C   0  0
   -5.2666    6.0203    0.0000 C   0  0
   -3.8171    6.4061    0.0000 C   0  0
   -3.0022    5.1467    0.0000 S   0  0
    1.2474    0.3219    0.0000 C   0  0  1  0  0  0
    2.5149   -0.4426    0.0000 S   0  0
    3.8026    0.3219    0.0000 C   0  0
    3.8026    1.8309    0.0000 C   0  0
    2.5149    2.5552    0.0000 C   0  0
    1.2474    1.8309    0.0000 N   0  0
   -0.2817    1.8309    0.0000 C   0  0
   -0.9888    2.5380    0.0000 O   0  0
    2.5080    4.0565    0.0000 C   0  0
    3.5440    4.6620    0.0000 O   0  0
    1.4658    4.6513    0.0000 O   0  5
    5.0953    2.5932    0.0000 C   0  0
    6.4025    1.8557    0.0000 O   0  0
    7.6952    2.6182    0.0000 C   0  0
    8.7403    2.0285    0.0000 O   0  0
    7.6836    3.8181    0.0000 N   0  0
   11.5023    2.1105    0.0000 Na  0  3
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  3 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 13  1  0
 18 19  1  0
 19  3  1  0
 19 20  2  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  CHG  2  23  -1  29   1
M  END
> <NCC_SAMPLE_ID>
SAM002564251

> <NCC_ISM>
CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)[O-])COC(=O)N.[Na+]

> <NCC_STRUCTURE_ID>
CPD000058809

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C16H16N3O7S2.Na+

> <NCC_STRUCTURE_REAL_AMW>
449.4297

> <NCC_PARENT_AMW>
426.4399

> <NCC_PARENT_EMW>
426.0429

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-9107

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170054

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
10

> <NCC_NUM_ROTATABLEBONDS>
6

> <NCC_WATER_SOLUBILITY>
2.8E-1

> <NCC_ALOGP>
0.49

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058809
CEFOXITIN SODIUM SALT

> <NCC_SSSR>
3

> <NCC_TPSA>
151.09

> <NCC_ALOGS>
-3.03

> <PUBCHEM_CID>
23667300

$$$$

  SciTegic01311115422D

 25 29  0  0  1  0            999 V2000
    3.5172    2.9327    0.0000 C   0  0
    3.5000    1.7328    0.0000 C   0  0  2  0  0  0
    2.2990    2.4534    0.0000 C   0  0
    1.0466    1.7500    0.0000 C   0  0
    1.0466    0.3431    0.0000 C   0  0  1  0  0  0
    2.2647   -0.3775    0.0000 C   0  0  1  0  0  0
    2.2647   -1.7843    0.0000 C   0  0
    1.0294   -2.4706    0.0000 C   0  0
   -0.1887   -1.7672    0.0000 C   0  0
   -1.3897   -2.4706    0.0000 C   0  0
   -2.6078   -1.7672    0.0000 C   0  0
   -5.0613   -1.7672    0.0000 O   0  0
   -5.0613   -0.3603    0.0000 N   0  0
   -3.8260    0.3431    0.0000 C   0  0
   -2.6078   -0.3603    0.0000 C   0  0
   -1.3897    0.3431    0.0000 C   0  0
   -0.1716   -0.3603    0.0000 C   0  0  2  0  0  0
   -0.1716    0.8397    0.0000 C   0  0
    3.5000    0.2917    0.0000 C   0  0  2  0  0  0
    5.9534    0.2574    0.0000 C   0  0
    5.9706    1.6814    0.0000 C   0  0
    4.7524    2.4363    0.0000 C   0  0  2  0  0  0
    4.7538    1.2363    0.0000 O   0  0
    6.0665    3.1192    0.0000 C   0  0
    7.1179    3.6977    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
 15 16  1  0
 16 17  1  0
 17  5  1  0
 17  9  1  0
 17 18  1  1
  6 19  1  0
 19  2  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22  2  1  0
 22 23  1  1
 22 24  1  0
 24 25  3  0
M  END
> <NCC_SAMPLE_ID>
SAM002564203

> <NCC_ISM>
C[C@@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]2CC[C@@]1(O)C#C

> <NCC_STRUCTURE_ID>
CPD000058321

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C22H27NO2

> <NCC_STRUCTURE_REAL_AMW>
337.4635

> <NCC_PARENT_AMW>
337.4635

> <NCC_PARENT_EMW>
337.2041

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-2261

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170055

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
6.1E-6

> <NCC_ALOGP>
3.63

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058321
DANAZOL

> <NCC_SSSR>
5

> <NCC_TPSA>
46.26

> <NCC_ALOGS>
-4.27

> <PUBCHEM_CID>
28417

$$$$

  SciTegic01311115422D

 30 31  0  0  1  0            999 V2000
    5.6443    7.1670    0.0000 C   0  0
    6.0566    6.0400    0.0000 O   0  0
    5.0946    4.8881    0.0000 C   0  0
    5.6080    3.4787    0.0000 C   0  0
    4.6441    2.3293    0.0000 C   0  0
    3.1633    2.5890    0.0000 C   0  0
    2.6534    3.9988    0.0000 C   0  0
    3.6173    5.1481    0.0000 C   0  0
    2.2507    1.3976    0.0000 C   0  0  2  0  0  0
    0.7805    1.6880    0.0000 S   0  0
    0.0000    0.7623    0.0000 C   0  0
   -1.4884    1.5247    0.0000 C   0  0
   -2.8315    0.7623    0.0000 C   0  0
   -2.8315   -0.7623    0.0000 C   0  0
   -1.4884   -1.5247    0.0000 C   0  0
    0.0000   -0.7623    0.0000 C   0  0
    0.7442   -1.6517    0.0000 N   0  0
    0.1203   -3.0186    0.0000 C   0  0
    0.9888   -4.2426    0.0000 C   0  0
    0.3638   -5.6071    0.0000 N   0  0
    1.0582   -6.5858    0.0000 C   0  0
   -0.8309   -5.7195    0.0000 C   0  0
    2.2325   -1.4158    0.0000 C   0  0
    2.9416   -2.3838    0.0000 O   0  0
    2.9404    0.0000    0.0000 C   0  0  2  0  0  0
    4.4423    0.0003    0.0000 O   0  0
    5.1939   -1.2988    0.0000 C   0  0
    6.3939   -1.2984    0.0000 O   0  0
    4.5945   -2.3384    0.0000 C   0  0
    9.1947    0.3092    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  9  6  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25  9  1  0
 25 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564204

> <NCC_ISM>
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C.Cl

> <NCC_STRUCTURE_ID>
CPD000058375

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C22H26N2O4S.HCl

> <NCC_STRUCTURE_REAL_AMW>
450.9819

> <NCC_PARENT_AMW>
414.5210

> <NCC_PARENT_EMW>
414.1613

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-4585

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170056

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
8.0E-4

> <NCC_ALOGP>
3.09

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058375
(+)-CIS-DILTIAZEM HYDROCHLORIDE

> <NCC_SSSR>
3

> <NCC_TPSA>
59.08

> <NCC_ALOGS>
-4.40

> <PUBCHEM_CID>
62920

$$$$

  SciTegic01311115422D

 55 62  0  0  1  0            999 V2000
   -8.3597  -15.9321    0.0000 C   0  0
   -9.3988  -15.3318    0.0000 C   0  0  1  0  0  0
   -9.3985  -13.8318    0.0000 O   0  0
  -10.6974  -13.0814    0.0000 C   0  0  2  0  0  0
  -11.9966  -13.8312    0.0000 C   0  0
  -11.9969  -15.3312    0.0000 C   0  0  2  0  0  0
  -13.0363  -15.9310    0.0000 O   0  0
  -10.6981  -16.0815    0.0000 C   0  0  2  0  0  0
  -10.6983  -17.2815    0.0000 O   0  0
  -10.6940  -11.5806    0.0000 O   0  0
   -9.3930  -10.8323    0.0000 C   0  0  1  0  0  0
   -9.3875   -9.3323    0.0000 C   0  0  1  0  0  0
  -10.4245   -8.7285    0.0000 O   0  0
   -8.0857   -8.5871    0.0000 C   0  0
   -6.7893   -9.3419    0.0000 C   0  0  2  0  0  0
   -5.4883   -8.5936    0.0000 O   0  0
   -5.4849   -7.0928    0.0000 C   0  0  1  0  0  0
   -4.1856   -6.3431    0.0000 C   0  0  1  0  0  0
   -3.1466   -6.9433    0.0000 O   0  0
   -4.1853   -4.8431    0.0000 C   0  0
   -5.4842   -4.0927    0.0000 C   0  0  2  0  0  0
   -5.4808   -2.5919    0.0000 O   0  0
   -4.1792   -1.8432    0.0000 C   0  0  1  0  0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0  2  0  0  0
   -0.4197   -2.5550    0.0000 C   0  0
    0.8212   -1.8067    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
   -0.4380    0.3285    0.0000 C   0  0  2  0  0  0
   -0.4562    1.7885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0  1  0  0  0
    0.8068    3.7185    0.0000 O   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    2.0413    2.9885    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    2.3487   -0.8139    0.0000 O   0  0
    3.2951    4.0375    0.0000 C   0  0
    4.4979    4.9117    0.0000 C   0  0
    4.0172    6.3325    0.0000 C   0  0
    4.7107    7.3118    0.0000 O   0  0
    2.5173    6.3144    0.0000 O   0  0
    2.0711    4.8823    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -6.7834   -4.8425    0.0000 O   0  0
   -6.7837   -6.3425    0.0000 C   0  0  2  0  0  0
   -7.8231   -6.9422    0.0000 C   0  0
   -6.7949  -10.8419    0.0000 O   0  0
   -8.0967  -11.5871    0.0000 C   0  0  2  0  0  0
   -8.1012  -12.7871    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  2  1  0
  8  9  1  1
  4 10  1  6
 11 10  1  1
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  6
 17 16  1  6
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  1
 23 22  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  6
 29 30  1  0
 31 30  1  6
 31 32  1  0
 32 26  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 31  1  0
 41 36  1  0
 41 42  1  1
 38 43  1  0
 43 44  2  3
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 43  1  0
 28 49  1  0
 49 23  1  0
 21 50  1  0
 50 51  1  0
 51 17  1  0
 51 52  1  1
 15 53  1  0
 53 54  1  0
 54 11  1  0
 54 55  1  6
M  END
> <NCC_SAMPLE_ID>
SAM002564205

> <NCC_ISM>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)C(CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C

> <NCC_STRUCTURE_ID>
CPD001906774

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C41H64O14

> <NCC_STRUCTURE_REAL_AMW>
780.9384

> <NCC_PARENT_AMW>
780.9384

> <NCC_PARENT_EMW>
780.4296

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-6339

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170057

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
6

> <NCC_NUM_HACCEPTORS>
14

> <NCC_ALOGP>
2.00

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001906774
DIGOXIN

> <NCC_TPSA>
203.05

> <PUBCHEM_CID>
30322

$$$$

  SciTegic01311115422D

 26 29  0  0  1  0            999 V2000
    6.9299    9.1484    0.0000 C   0  0
    5.8920    8.5461    0.0000 C   0  0
    5.8945    7.0453    0.0000 C   0  0
    4.5964    6.2919    0.0000 C   0  0
    4.5988    4.7911    0.0000 C   0  0
    5.6392    4.1931    0.0000 O   0  0
    3.3007    4.0378    0.0000 O   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    4.5625    1.8067    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
   -0.4562    1.7885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    2.0413    2.9885    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
 22 12  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25  8  1  0
 25 11  1  0
 25 26  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002564206

> <NCC_ISM>
CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

> <NCC_STRUCTURE_ID>
CPD000058346

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C23H32O3

> <NCC_STRUCTURE_REAL_AMW>
356.5072

> <NCC_PARENT_AMW>
356.5072

> <NCC_PARENT_EMW>
356.2351

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
E-4694

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170058

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
2.9E-7

> <NCC_ALOGP>
5.28

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058346
17-BETA-ESTRADIOL 17-VALERATE

> <NCC_SSSR>
4

> <NCC_TPSA>
46.53

> <NCC_ALOGS>
-5.75

> <PUBCHEM_CID>
13791

$$$$

  SciTegic01311115422D

 13 12  0  0  0  0            999 V2000
    3.6390   -3.6012    0.0000 C   0  0
    2.5997   -3.0012    0.0000 C   0  0
    2.5988   -1.5004    0.0000 N   0  3
    3.6378   -0.9001    0.0000 C   0  0
    3.6383   -2.0999    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3995   -1.1258    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
M  CHG  2   3   1  13  -1
M  END
> <NCC_SAMPLE_ID>
SAM002564207

> <NCC_ISM>
CC[N+](C)(C)c1cccc(O)c1.[Cl-]

> <NCC_STRUCTURE_ID>
CPD000058672

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C10H16NO.Cl-

> <NCC_STRUCTURE_REAL_AMW>
201.6971

> <NCC_PARENT_AMW>
166.2441

> <NCC_PARENT_EMW>
166.1231

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
E-9856

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170059

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.7E0

> <NCC_ALOGP>
-1.55

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
LIGHT PINK POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058672
EDROPHONIUM CHLORIDE

> <NCC_SSSR>
1

> <NCC_TPSA>
20.23

> <NCC_ALOGS>
-3.60

> <PUBCHEM_CID>
8307

$$$$

  SciTegic01311115422D

 32 36  0  0  1  0            999 V2000
    5.7181    3.9490    0.0000 C   0  0
    5.9287    2.7676    0.0000 C   0  0
    7.0508    2.3424    0.0000 C   0  0
    5.8880    1.5466    0.0000 O   0  0
    4.7755    1.1532    0.0000 C   0  0  2  0  0  0
    4.7755   -0.3256    0.0000 C   0  0
    2.1842   -0.3256    0.0000 C   0  0  1  0  0  0
    0.9632   -1.0039    0.0000 C   0  0  2  0  0  0
    0.9632   -2.5641    0.0000 C   0  0
   -0.3392   -3.3103    0.0000 C   0  0  2  0  0  0
   -0.3419   -4.5103    0.0000 F   0  0
   -1.6280   -2.5641    0.0000 C   0  0
   -2.8219   -3.3103    0.0000 C   0  0
   -4.0972   -2.5641    0.0000 C   0  0
   -5.1381   -3.1611    0.0000 O   0  0
   -4.0972   -1.0039    0.0000 C   0  0
   -2.8219   -0.3256    0.0000 C   0  0
   -1.6280   -1.0039    0.0000 C   0  0  1  0  0  0
   -1.6087    0.1959    0.0000 C   0  0
   -0.3392   -0.3256    0.0000 C   0  0  2  0  0  0
   -0.3626   -1.5254    0.0000 F   0  0
   -0.3392    1.1532    0.0000 C   0  0  1  0  0  0
   -1.3774    1.7549    0.0000 O   0  0
    0.9632    1.8993    0.0000 C   0  0
    2.1842    1.1532    0.0000 C   0  0  1  0  0  0
    2.1929    2.3531    0.0000 C   0  0
    3.4459    1.8993    0.0000 C   0  0  2  0  0  0
    4.5177    2.9847    0.0000 O   0  0
    2.3830    2.9437    0.0000 C   0  0
    2.6800    4.1064    0.0000 O   0  0
    0.9379    2.5387    0.0000 C   0  0
    0.0792    3.3769    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  1  0
 18 19  1  1
 18 20  1  0
 20  8  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25  7  1  0
 25 26  1  1
 25 27  1  0
 27  5  1  0
 27 28  1  0
 28  2  1  0
 27 29  1  1
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564208

> <NCC_ISM>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <NCC_STRUCTURE_ID>
CPD000058329

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C24H30F2O6

> <NCC_STRUCTURE_REAL_AMW>
452.4973

> <NCC_PARENT_AMW>
452.4973

> <NCC_PARENT_EMW>
452.2010

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-3111

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170060

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
3.7E-5

> <NCC_ALOGP>
2.47

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058329
FLUOCINOLONE ACETONIDE

> <NCC_SSSR>
5

> <NCC_TPSA>
93.06

> <NCC_ALOGS>
-3.93

> <PUBCHEM_CID>
6215

$$$$

  SciTegic01311115422D

 18 19  0  0  0  0            999 V2000
    3.6375   -0.9049    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.6331   -3.6060    0.0000 O   0  0
    1.5548   -3.6021    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 F   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5987    1.5004    0.0000 C   0  0
   -2.6012    3.0004    0.0000 C   0  0
   -3.9015    3.7484    0.0000 C   0  0
   -5.1993    2.9963    0.0000 C   0  0
   -5.1969    1.4963    0.0000 C   0  0
   -3.8967    0.7484    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564209

> <NCC_ISM>
CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2

> <NCC_STRUCTURE_ID>
CPD000042823

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C15H13FO2

> <NCC_STRUCTURE_REAL_AMW>
244.2662

> <NCC_PARENT_AMW>
244.2662

> <NCC_PARENT_EMW>
244.0899

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-7481

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170061

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
6.2E-2

> <NCC_ALOGP>
3.57

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000042823
Flurbiprofen
5104-49-4

> <NCC_SSSR>
2

> <NCC_TPSA>
37.30

> <NCC_ALOGS>
-3.99

> <PUBCHEM_CID>
3394

$$$$

  SciTegic01311115422D

 31 33  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6024    2.6977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 N   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 C   0  0
   -9.0994    0.7387    0.0000 C   0  0
  -10.3984    1.4886    0.0000 C   0  0
  -10.3985    2.9886    0.0000 C   0  0
   -9.0995    3.7387    0.0000 C   0  0
   -7.8004    2.9887    0.0000 C   0  0
  -11.6983    3.7390    0.0000 S   0  0
  -11.6979    4.9390    0.0000 O   0  0
  -12.7372    4.3395    0.0000 O   0  0
  -12.9985    2.9894    0.0000 N   0  0
  -14.2982    3.7398    0.0000 C   0  0
  -14.2979    4.9398    0.0000 O   0  0
  -15.5984    2.9902    0.0000 N   0  0
  -16.8982    3.7405    0.0000 C   0  0
  -18.1988    2.9932    0.0000 C   0  0
  -19.4964    3.7458    0.0000 C   0  0
  -19.4934    5.2458    0.0000 C   0  0
  -18.1928    5.9932    0.0000 C   0  0
  -16.8953    5.2406    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564210

> <NCC_ISM>
Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3

> <NCC_STRUCTURE_ID>
CPD000058455

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C21H27N5O4S

> <NCC_STRUCTURE_REAL_AMW>
445.5381

> <NCC_PARENT_AMW>
445.5381

> <NCC_PARENT_EMW>
445.1783

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
G-0443

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170062

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
6

> <NCC_WATER_SOLUBILITY>
3.7E-5

> <NCC_ALOGP>
1.83

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058455
GLIPIZIDE
29094-61-9

> <NCC_SSSR>
3

> <NCC_TPSA>
130.15

> <NCC_ALOGS>
-4.46

> <PUBCHEM_CID>
3478

$$$$

  SciTegic01311115422D

 18 18  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -6.2296   -5.4127    0.0000 C   0  0
   -5.1917   -4.8109    0.0000 C   0  0
   -5.1872   -7.5117    0.0000 C   0  0
   -6.2252   -8.1139    0.0000 O   0  0
   -4.1469   -8.1099    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  2  0
 18  2  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564211

> <NCC_ISM>
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1

> <NCC_STRUCTURE_ID>
CPD000058393

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C15H22O3

> <NCC_STRUCTURE_REAL_AMW>
250.3392

> <NCC_PARENT_AMW>
250.3392

> <NCC_PARENT_EMW>
250.1568

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
G-1482

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170063

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
1.8E-2

> <NCC_ALOGP>
3.59

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058393
GEMFIBROZIL
25812-30-0

> <NCC_SSSR>
1

> <NCC_TPSA>
46.53

> <NCC_ALOGS>
-3.96

> <PUBCHEM_CID>
3463

$$$$

  SciTegic01311115422D

 33 35  0  0  0  0            999 V2000
    3.6387   -0.8963    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.0351   -3.6026    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 N   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6109   -7.4996    0.0000 C   0  0
   -3.9099   -8.2497    0.0000 C   0  0
   -3.9099   -9.7497    0.0000 C   0  0
   -2.6109  -10.4997    0.0000 C   0  0
   -1.3119   -9.7497    0.0000 C   0  0
   -1.3118   -8.2497    0.0000 C   0  0
   -2.6110  -12.0005    0.0000 S   0  0
   -1.5715  -12.6002    0.0000 O   0  0
   -2.6104  -13.2005    0.0000 O   0  0
   -3.9102  -12.7517    0.0000 N   0  0
   -3.9103  -14.2526    0.0000 C   0  0
   -2.8709  -14.8522    0.0000 O   0  0
   -5.2096  -15.0038    0.0000 N   0  0
   -5.2096  -16.5046    0.0000 C   0  0
   -6.5071  -17.2573    0.0000 C   0  0
   -6.5041  -18.7573    0.0000 C   0  0
   -5.2035  -19.5047    0.0000 C   0  0
   -3.9060  -18.7521    0.0000 C   0  0
   -3.9090  -17.2521    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 28  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564212

> <NCC_ISM>
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3

> <NCC_STRUCTURE_ID>
CPD000058229

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C23H28ClN3O5S

> <NCC_STRUCTURE_REAL_AMW>
494.0071

> <NCC_PARENT_AMW>
494.0071

> <NCC_PARENT_EMW>
493.1438

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
G-2693

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170064

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
8

> <NCC_NUM_ROTATABLEBONDS>
7

> <NCC_WATER_SOLUBILITY>
3.1E-6

> <NCC_ALOGP>
3.78

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058229
Glyburide
10238-21-8

> <NCC_SSSR>
3

> <NCC_TPSA>
113.60

> <NCC_ALOGS>
-5.39

> <PUBCHEM_CID>
3488

$$$$

  SciTegic01311115422D

 33 36  0  0  1  0            999 V2000
    2.0413    2.9885    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0  2  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  1  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  2  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    3.3384    1.3372    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    7.1993    3.2675    0.0000 O   0  0
    8.5033    2.5246    0.0000 C   0  0
    8.5099    1.3246    0.0000 O   0  0
    9.7992    3.2818    0.0000 C   0  0
   11.1033    2.5389    0.0000 C   0  0
   12.3991    3.2960    0.0000 C   0  0
   13.4418    2.7021    0.0000 O   0  0
   12.3925    4.4960    0.0000 O   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  4  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
 16 10  1  0
 16 17  1  1
  7 18  1  0
 18  2  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21  2  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564213

> <NCC_ISM>
C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)COC(=O)CCC(=O)O

> <NCC_STRUCTURE_ID>
CPD000058328

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C25H34O8

> <NCC_STRUCTURE_REAL_AMW>
462.5422

> <NCC_PARENT_AMW>
462.5422

> <NCC_PARENT_EMW>
462.2253

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
H-5115

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170065

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
8

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
2.1E-2

> <NCC_ALOGP>
2.17

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058328
HYDROCORTISONE HEMISUCCINATE

> <NCC_SSSR>
4

> <NCC_TPSA>
138.20

> <NCC_ALOGS>
-3.85

> <PUBCHEM_CID>
16623

$$$$

  SciTegic01311115422D

 24 26  0  0  0  0            999 V2000
    3.7889    0.0269    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.1855   -2.6254    0.0000 N   0  0
    3.6552   -2.9294    0.0000 C   0  0
    4.4530   -2.0330    0.0000 O   0  0
    4.1277   -4.3539    0.0000 C   0  0
    5.5962   -4.6599    0.0000 C   0  0
    6.0655   -6.0846    0.0000 C   0  0
    5.0663   -7.2034    0.0000 C   0  0
    5.4418   -8.3431    0.0000 Cl  0  0
    3.5978   -6.8975    0.0000 C   0  0
    3.1285   -5.4728    0.0000 C   0  0
    2.5981   -8.0169    0.0000 S   0  0
    2.9728   -9.1569    0.0000 O   0  0
    1.4234   -7.7718    0.0000 O   0  0
    1.7984   -8.9115    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10  2  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
 19 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564214

> <NCC_ISM>
CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N

> <NCC_STRUCTURE_ID>
CPD000058829

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C16H16ClN3O3S

> <NCC_STRUCTURE_REAL_AMW>
365.8353

> <NCC_PARENT_AMW>
365.8353

> <NCC_PARENT_EMW>
365.0600

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
I-0114

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170066

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
4.8E-5

> <NCC_ALOGP>
2.52

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058829
INDAPAMIDE
26807-65-8

> <NCC_SSSR>
3

> <NCC_TPSA>
92.50

> <NCC_ALOGS>
-4.02

> <PUBCHEM_CID>
3702

$$$$

  SciTegic01311115422D

 24 26  0  0  0  0            999 V2000
    2.5018   -5.4343    0.0000 C   0  0
    3.7018   -5.4373    0.0000 C   0  0
    4.2989   -6.4782    0.0000 C   0  0
    4.4130   -4.0935    0.0000 N   0  3
    5.6123   -4.1327    0.0000 C   0  0
    3.8924   -2.3899    0.0000 C   0  0
    3.8924   -0.9346    0.0000 C   0  0
    3.3600   -1.7865    0.0000 C   0  0
    3.3600   -3.1115    0.0000 C   0  0
    1.5972   -3.1115    0.0000 C   0  0
    1.1003   -1.3251    0.0000 C   0  0
    2.0704   -2.3899    0.0000 C   0  0
    0.3944   -0.0176    0.0000 O   0  0
    1.1809    1.2606    0.0000 C   0  0
    2.3804    1.2266    0.0000 O   0  0
    0.4680    2.5813    0.0000 C   0  0
   -1.0323    2.6207    0.0000 C   0  0
   -1.6600    1.5980    0.0000 O   0  0
    1.2545    3.8595    0.0000 C   0  0
    0.5439    5.1806    0.0000 C   0  0
    1.3326    6.4565    0.0000 C   0  0
    2.8320    6.4114    0.0000 C   0  0
    3.5426    5.0905    0.0000 C   0  0
    2.7539    3.8145    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  6  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  CHG  1   4   1
M  END
> <NCC_SAMPLE_ID>
SAM002564215

> <NCC_ISM>
CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3

> <NCC_STRUCTURE_ID>
CPD001906775

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C20H30NO3

> <NCC_STRUCTURE_REAL_AMW>
332.4649

> <NCC_PARENT_AMW>
332.4649

> <NCC_PARENT_EMW>
332.2225

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
I-0694

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170067

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
6.1E-1

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001906775
IPRATROPIUM BROMIDE MONOHYDRATE

> <NCC_SSSR>
3

> <NCC_TPSA>
46.53

> <PUBCHEM_CID>
3746

$$$$

  SciTegic01311115422D

 22 23  0  0  0  0            999 V2000
   -1.7877   -7.0473    0.0000 C   0  0
   -1.7750   -5.8473    0.0000 N   0  0
   -2.8080   -5.2367    0.0000 C   0  0
   -0.4678   -5.1099    0.0000 C   0  0
   -0.4519   -3.6092    0.0000 C   0  0
    0.8553   -2.8717    0.0000 C   0  0
    0.8711   -1.3689    0.0000 N   0  0
    2.2245   -0.7311    0.0000 C   0  0
    3.3446   -1.7734    0.0000 C   0  0
    4.7913   -1.3067    0.0000 C   0  0
    5.1180    0.0933    0.0000 C   0  0
    4.0135    1.1200    0.0000 C   0  0
    2.5823    0.7000    0.0000 C   0  0
    1.6490    1.9290    0.0000 C   0  0
    0.1244    1.9290    0.0000 C   0  0
   -0.7934    0.7623    0.0000 C   0  0
   -2.2245    1.1978    0.0000 C   0  0
   -3.3290    0.1556    0.0000 C   0  0
   -3.0179   -1.2445    0.0000 C   0  0
   -1.5712   -1.7423    0.0000 C   0  0
   -0.4667   -0.7156    0.0000 C   0  0
    7.6180   -2.7095    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 21 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564216

> <NCC_ISM>
CN(C)CCCN1c2ccccc2CCc3ccccc13.Cl

> <NCC_STRUCTURE_ID>
CPD000058388

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C19H24N2.HCl

> <NCC_STRUCTURE_REAL_AMW>
316.8753

> <NCC_PARENT_AMW>
280.4144

> <NCC_PARENT_EMW>
280.1939

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
I-2060

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170068

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
5.2E-3

> <NCC_ALOGP>
4.58

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058388
Tofranil
113-52-0

> <NCC_SSSR>
3

> <NCC_TPSA>
6.48

> <NCC_ALOGS>
-3.61

> <PUBCHEM_CID>
8228

$$$$

  SciTegic01311115422D

 25 25  0  0  0  0            999 V2000
    4.9336   -3.1588    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.1470   -8.1099    0.0000 O   0  0
    6.4855   -8.2648    0.0000 C   0  0
    6.4855   -9.7648    0.0000 C   0  0
    7.7846  -10.5149    0.0000 C   0  0
    9.0836   -9.7649    0.0000 C   0  0
   10.1228  -10.3649    0.0000 O   0  0
    9.0836   -8.2649    0.0000 C   0  0
    7.7846   -7.5149    0.0000 C   0  0
   10.3819   -7.5118    0.0000 C   0  0
   10.3802   -6.3118    0.0000 O   0  0
   11.4221   -8.1100    0.0000 N   0  0
   14.1828   -4.5076    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564217

> <NCC_ISM>
CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N.Cl

> <NCC_STRUCTURE_ID>
CPD000058463

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C19H24N2O3.HCl

> <NCC_STRUCTURE_REAL_AMW>
364.8735

> <NCC_PARENT_AMW>
328.4126

> <NCC_PARENT_EMW>
328.1786

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
L-4434

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170069

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
1.6E-2

> <NCC_ALOGP>
1.73

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058463
LABETALOL HYDROCHLORIDE
32780-64-6

> <NCC_SSSR>
2

> <NCC_TPSA>
95.58

> <NCC_ALOGS>
-4.71

> <PUBCHEM_CID>
71412

$$$$

  SciTegic01311115422D

 35 37  0  0  0  0            999 V2000
    6.4883   -4.9643    0.0000 C   0  0
    6.4912   -3.7643    0.0000 N   0  0
    7.5320   -3.1671    0.0000 C   0  0
    5.1937   -3.0100    0.0000 C   0  0
    4.3263   -3.5077    0.0000 O   0  0
    5.1972   -1.5092    0.0000 C   0  0
    3.8990   -0.7562    0.0000 C   0  0
    3.9012    0.7447    0.0000 C   0  0
    2.6029    1.4977    0.0000 N   0  0
    1.3008    0.7531    0.0000 C   0  0
    0.0049    1.5084    0.0000 C   0  0
    0.0110    3.0084    0.0000 C   0  0
   -1.0163    2.3883    0.0000 O   0  0
    1.3132    3.7531    0.0000 C   0  0
    2.6091    2.9977    0.0000 C   0  0
    0.0519    4.4885    0.0000 C   0  0
    1.3711    5.2023    0.0000 C   0  0
    1.4125    6.7018    0.0000 C   0  0
    0.1347    7.4873    0.0000 C   0  0
    0.1678    8.6869    0.0000 Cl  0  0
   -1.1846    6.7735    0.0000 C   0  0
   -1.2259    5.2740    0.0000 C   0  0
    6.4990   -0.7623    0.0000 C   0  0
    7.7960   -1.5158    0.0000 C   0  0
    9.0971   -0.7693    0.0000 C   0  0
    9.1011    0.7307    0.0000 C   0  0
    7.8041    1.4842    0.0000 C   0  0
    6.5030    0.7377    0.0000 C   0  0
    3.8959   -2.2567    0.0000 C   0  0
    3.8926   -3.7567    0.0000 C   0  0
    2.5919   -4.5039    0.0000 C   0  0
    1.2945   -3.7510    0.0000 C   0  0
    1.2978   -2.2510    0.0000 C   0  0
    2.5985   -1.5039    0.0000 C   0  0
   10.2943   -3.0140    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15  9  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 16  1  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564218

> <NCC_ISM>
CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4.Cl

> <NCC_STRUCTURE_ID>
CPD000058466

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C29H33ClN2O2.HCl

> <NCC_STRUCTURE_REAL_AMW>
513.5091

> <NCC_PARENT_AMW>
477.0482

> <NCC_PARENT_EMW>
476.2230

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
L-5907

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170070

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
6.8E-5

> <NCC_ALOGP>
4.62

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058466
Imodium

> <NCC_SSSR>
4

> <NCC_TPSA>
43.78

> <NCC_ALOGS>
-5.76

> <PUBCHEM_CID>
71420

$$$$

  SciTegic01311115422D

 19 18  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5956    2.7031    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.6375   -0.9049    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -3.8933   -3.7570    0.0000 N   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -2.8509   -5.8560    0.0000 O   0  0
   -5.1894   -6.0109    0.0000 C   0  0
   -5.1877   -7.2109    0.0000 N   0  0
    5.0973   -2.2539    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564219

> <NCC_ISM>
COc1ccc(OC)c(c1)C(O)CNC(=O)CN.Cl

> <NCC_STRUCTURE_ID>
CPD000058833

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C12H18N2O4.HCl

> <NCC_STRUCTURE_REAL_AMW>
290.7479

> <NCC_PARENT_AMW>
254.2870

> <NCC_PARENT_EMW>
254.1266

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-0051

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170071

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
1.7E-1

> <NCC_ALOGP>
-0.49

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058833
Pro-Amatine
3092-17-9

> <NCC_SSSR>
1

> <NCC_TPSA>
93.81

> <NCC_ALOGS>
-1.75

> <PUBCHEM_CID>
18340

$$$$

  SciTegic01311115422D

 28 31  0  0  1  0            999 V2000
   -0.4094   -3.7549    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0  1  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0  1  0  0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  2  0  0  0
    2.3184    3.6427    0.0000 O   0  0
    2.7550    5.0786    0.0000 C   0  0
    1.9359    5.9555    0.0000 O   0  0
    3.9240    5.3499    0.0000 C   0  0
    4.5995    3.2535    0.0000 C   0  0
    4.5940    4.4535    0.0000 O   0  0
    5.6417    2.6587    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    2.0413    2.9885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  2  0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16  5  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 20 19  1  1
 20  4  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28  2  1  0
 28 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564220

> <NCC_ISM>
C[C@H]/1C[C@H]2[C@@H]3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]\4(C)CCC(=O)\C=C14

> <NCC_STRUCTURE_ID>
CPD000653524

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C24H34O4

> <NCC_STRUCTURE_REAL_AMW>
386.5336

> <NCC_PARENT_AMW>
386.5336

> <NCC_PARENT_EMW>
386.2457

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-2594

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170072

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.1E-5

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000653524
Medroxyprogesterone 17-acetate

> <NCC_SSSR>
4

> <NCC_TPSA>
60.44

> <PUBCHEM_CID>
6279

$$$$

  SciTegic01311115422D

 25 28  0  0  1  0            999 V2000
    3.9240    5.3499    0.0000 C   0  0
    2.7550    5.0786    0.0000 C   0  0
    1.9359    5.9555    0.0000 O   0  0
    2.3184    3.6427    0.0000 O   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    4.5625    1.8067    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  2  0  0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
   -0.4562    1.7885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    2.0413    2.9885    0.0000 C   0  0
    4.5995    3.2535    0.0000 C   0  0
    5.6356    3.8590    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 18 17  1  6
 18 12  1  0
 18 19  1  0
 19  9  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22  8  1  0
 22  5  1  0
 22 23  1  1
  5 24  1  0
 24 25  3  0
M  END
> <NCC_SAMPLE_ID>
SAM002564222

> <NCC_ISM>
CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C)C#C

> <NCC_STRUCTURE_ID>
CPD001906776

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C22H28O3

> <NCC_STRUCTURE_REAL_AMW>
340.4559

> <NCC_PARENT_AMW>
340.4559

> <NCC_PARENT_EMW>
340.2038

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-0549

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170073

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_ALOGP>
4.69

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001906776
19-NORETHINDRONE ACETATE

> <NCC_TPSA>
43.37

> <PUBCHEM_CID>
5832

$$$$

  SciTegic01311115422D

 22 25  0  0  1  0            999 V2000
    2.0413    2.9885    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  1  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  2  0  0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  2  0  0  0
    3.3371    1.3372    0.0000 O   0  0
    4.5984    3.2544    0.0000 C   0  0
    5.6339    3.8610    0.0000 C   0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 15 14  1  6
 15  5  1  0
 15  9  1  0
  6 16  1  0
 16  2  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19 20  1  1
 19 21  1  0
 21 22  3  0
M  END
> <NCC_SAMPLE_ID>
SAM002564223

> <NCC_ISM>
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C

> <NCC_STRUCTURE_ID>
CPD000499579

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C20H26O2

> <NCC_STRUCTURE_REAL_AMW>
298.4268

> <NCC_PARENT_AMW>
298.4268

> <NCC_PARENT_EMW>
298.1932

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-1547

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170074

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
4.5E-5

> <NCC_ALOGP>
6.06

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000499579
19-Norethindrone
68-22-4

> <NCC_SSSR>
4

> <NCC_TPSA>
37.30

> <NCC_ALOGS>
-5.43

> <PUBCHEM_CID>
6230

$$$$

  SciTegic01311115422D

 12 13  0  0  1  0            999 V2000
    4.1955    0.2934    0.0000 C   0  0
    3.9511   -0.8815    0.0000 N   0  0
    4.9531   -1.9978    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0  1  0  0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564224

> <NCC_ISM>
CN1CCC[C@H]1c2cccnc2

> <NCC_STRUCTURE_ID>
CPD000059074

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C10H14N2

> <NCC_STRUCTURE_REAL_AMW>
162.2354

> <NCC_PARENT_AMW>
162.2354

> <NCC_PARENT_EMW>
162.1156

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-3255

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170075

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
9.2E-1

> <NCC_ALOGP>
0.87

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
FAINTLY BROWNISH-YELLOW LIQUID

> <NCC_STRUCTURE_SYNONYMS>
CPD000059074
NICOTINE
54-11-5

> <NCC_SSSR>
2

> <NCC_TPSA>
16.13

> <NCC_ALOGS>
-0.26

> <PUBCHEM_CID>
89594

$$$$

  SciTegic01311115422D

 36 37  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 C   0  0
    2.5951   -3.0039    0.0000 O   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5944   -2.7031    0.0000 O   0  0
   -3.8990   -0.7562    0.0000 O   0  0
   -5.1972   -1.5093    0.0000 C   0  0
   -6.4990   -0.7624    0.0000 C   0  0
   -7.7972   -1.5155    0.0000 N   0  0
   -7.7943   -2.7154    0.0000 C   0  0
   -9.0990   -0.7685    0.0000 C   0  0
  -10.3972   -1.5216    0.0000 C   0  0
  -11.6993   -0.7770    0.0000 C   0  0
  -12.9953   -1.5323    0.0000 C   0  0
  -12.9892   -3.0323    0.0000 C   0  0
  -11.6871   -3.7770    0.0000 C   0  0
  -10.3911   -3.0217    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -3.0008    0.0000 C   0  0
   -1.2978   -3.7529    0.0000 C   0  0
   -1.2955   -5.2529    0.0000 C   0  0
    0.0048   -6.0009    0.0000 C   0  0
    1.3026   -5.2488    0.0000 C   0  0
    1.3002   -3.7488    0.0000 C   0  0
    2.6051   -5.9945    0.0000 N   0  3
    3.6425   -5.3913    0.0000 O   0  0
    2.6091   -7.1945    0.0000 O   0  5
    6.4026   -4.5073    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 11 26  1  0
 26  5  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
M  CHG  2  33   1  35  -1
M  END
> <NCC_SAMPLE_ID>
SAM002564254

> <NCC_ISM>
COC(=O)C1=C(C)N=C(C)/C(=C(/O)\OCCN(C)Cc2ccccc2)/C1c3cccc(c3)[N+](=O)[O-].Cl

> <NCC_STRUCTURE_ID>
CPD001456372

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C26H29N3O6.HCl

> <NCC_STRUCTURE_REAL_AMW>
515.9870

> <NCC_PARENT_AMW>
479.5261

> <NCC_PARENT_EMW>
479.2056

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-3480

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170076

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
8

> <NCC_ALOGP>
4.00

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001456372
Cardene
54527-84-3

> <NCC_TPSA>
117.18

> <PUBCHEM_CID>
41114

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8942   -1.4964    0.0000 C   0  0
    5.1929   -0.7441    0.0000 C   0  0
    6.4942   -1.4919    0.0000 C   0  0
    7.5325   -0.8904    0.0000 O   0  0
    6.4963   -2.6919    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 16 17  2  0
 17  3  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564225

> <NCC_ISM>
COc1ccc2cc(CCC(=O)C)ccc2c1

> <NCC_STRUCTURE_ID>
CPD000058835

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C15H16O2

> <NCC_STRUCTURE_REAL_AMW>
228.2918

> <NCC_PARENT_AMW>
228.2918

> <NCC_PARENT_EMW>
228.1150

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
N-5749

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170077

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
8.2E-3

> <NCC_ALOGP>
3.41

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058835
NABUMETONE

> <NCC_SSSR>
2

> <NCC_TPSA>
26.30

> <NCC_ALOGS>
-5.07

> <PUBCHEM_CID>
4409

$$$$

  SciTegic01311115422D

 27 27  0  0  0  0            999 V2000
   14.0368   -2.4174    0.0000 C   0  0
   12.9965   -3.0156    0.0000 C   0  0
   11.6976   -2.2637    0.0000 N   0  0
   11.6967   -0.7629    0.0000 C   0  0
   10.6575   -0.1628    0.0000 C   0  0
   10.3966   -3.0118    0.0000 C   0  0
    9.0977   -2.2599    0.0000 C   0  0
    7.7988   -1.5080    0.0000 C   0  0
    6.4999   -0.7561    0.0000 C   0  0
    5.1988   -1.5042    0.0000 O   0  0
    3.8999   -0.7523    0.0000 C   0  0
    3.9016    0.4477    0.0000 O   0  0
    2.5988   -1.5004    0.0000 C   0  0
    2.5999   -0.3004    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5996   -3.0013    0.0000 C   0  0
    1.3010   -3.7520    0.0000 C   0  0
    1.3018   -5.2520    0.0000 C   0  0
    2.6012   -6.0013    0.0000 C   0  0
    3.8998   -5.2506    0.0000 C   0  0
    3.8990   -3.7506    0.0000 C   0  0
   16.7976   -2.2507    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564226

> <NCC_ISM>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2.Cl

> <NCC_STRUCTURE_ID>
CPD000058490

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C22H31NO3.HCl

> <NCC_STRUCTURE_REAL_AMW>
393.9558

> <NCC_PARENT_AMW>
357.4949

> <NCC_PARENT_EMW>
357.2303

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
O-4115

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170078

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
9.2E-5

> <NCC_ALOGP>
4.27

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058490
OXYBUTYNIN CHLORIDE

> <NCC_SSSR>
2

> <NCC_TPSA>
49.77

> <NCC_ALOGS>
-4.56

> <PUBCHEM_CID>
91505

$$$$

  SciTegic01311115422D

 14 13  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    4.9336   -3.1588    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    1.5548   -3.6021    0.0000 O   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 N   0  3
   -2.3383   -1.3500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    7.6943   -1.8789    0.0000 Br  0  5
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
M  CHG  2  11   1  14  -1
M  END
> <NCC_SAMPLE_ID>
SAM002564227

> <NCC_ISM>
CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]

> <NCC_STRUCTURE_ID>
CPD000058605

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C9H13N2O2.Br-

> <NCC_STRUCTURE_REAL_AMW>
261.1192

> <NCC_PARENT_AMW>
181.2152

> <NCC_PARENT_EMW>
181.0977

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-0202

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170079

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.4E0

> <NCC_ALOGP>
-3.13

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058605
Mestinon

> <NCC_SSSR>
1

> <NCC_TPSA>
33.42

> <NCC_ALOGS>
-2.34

> <PUBCHEM_CID>
7550

$$$$

  SciTegic01311115422D

 25 26  0  0  0  0            999 V2000
   11.4386   -0.8827    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
    7.8003   -1.4887    0.0000 N   0  0
    6.4990   -0.7409    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2024   -2.6932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -0.0031   -3.0008    0.0000 C   0  0
    1.0351   -3.6026    0.0000 O   0  0
   -1.3039   -3.7494    0.0000 C   0  0
   -1.3070   -5.2502    0.0000 C   0  0
   -2.6078   -5.9988    0.0000 C   0  0
   -2.6131   -7.4988    0.0000 C   0  0
   -3.9147   -8.2443    0.0000 C   0  0
   -5.2111   -7.4898    0.0000 C   0  0
   -5.2060   -5.9898    0.0000 C   0  0
   -3.9043   -5.2443    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564228

> <NCC_ISM>
CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2

> <NCC_STRUCTURE_ID>
CPD001453705

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C21H27NO3

> <NCC_STRUCTURE_REAL_AMW>
341.4519

> <NCC_PARENT_AMW>
341.4519

> <NCC_PARENT_EMW>
341.1990

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-3097

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170080

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
6

> <NCC_WATER_SOLUBILITY>
7.2E-3

> <NCC_ALOGP>
3.11

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001453705
Rythmol

> <NCC_SSSR>
2

> <NCC_TPSA>
58.56

> <NCC_ALOGS>
-4.66

> <PUBCHEM_CID>
4932

$$$$

  SciTegic01311115422D

 24 25  0  0  0  0            999 V2000
    3.3050    3.4400    0.0000 C   0  0
    4.1948    2.6347    0.0000 C   0  0
    5.3472    2.9693    0.0000 C   0  0
    5.1654    1.5080    0.0000 S   0  0
    4.4028    0.2427    0.0000 C   0  0
    4.0387   -1.2480    0.0000 C   0  0
    4.8152   -2.5250    0.0000 N   0  0
    4.0953   -3.8419    0.0000 C   0  0
    2.8956   -3.8695    0.0000 O   0  0
    4.8750   -5.1243    0.0000 C   0  0
    4.1551   -6.4412    0.0000 C   0  0
    4.9325   -7.7240    0.0000 C   0  0
    4.2103   -9.0387    0.0000 C   0  0
    2.7106   -9.0706    0.0000 C   0  0
    1.9332   -7.7878    0.0000 C   0  0
    2.6554   -6.4731    0.0000 C   0  0
    2.5654   -0.9014    0.0000 C   0  0
    1.5390   -1.5231    0.0000 O   0  0
    2.9467    0.5893    0.0000 N   0  0
    2.8254    2.0454    0.0000 C   0  0
    1.5357    2.8086    0.0000 C   0  0
    0.4897    2.2203    0.0000 O   0  0
    1.5488    4.0085    0.0000 O   0  5
    8.1238   -2.3807    0.0000 K   0  3
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  6 17  1  0
 17 18  2  0
 17 19  1  0
 19  5  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  2  23  -1  24   1
M  END
> <NCC_SAMPLE_ID>
SAM002564229

> <NCC_ISM>
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[K+]

> <NCC_STRUCTURE_ID>
CPD001491654

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C16H17N2O4S.K+

> <NCC_STRUCTURE_REAL_AMW>
372.4813

> <NCC_PARENT_AMW>
333.3830

> <NCC_PARENT_EMW>
333.0909

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-3806

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170081

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
9.1E-1

> <NCC_ALOGP>
1.92

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001491654
Pfizerpen
113-98-4

> <NCC_SSSR>
3

> <NCC_TPSA>
89.54

> <NCC_ALOGS>
-3.08

> <PUBCHEM_CID>
517573

$$$$

  SciTegic01311115422D

 10  9  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.5394    0.1503    0.0000 C   0  0
    3.9031    2.2508    0.0000 C   0  0
    4.9431    2.8494    0.0000 O   0  0
    2.8649    2.8526    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564230

> <NCC_ISM>
CCCC(CCC)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000499581

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C8H16O2

> <NCC_STRUCTURE_REAL_AMW>
144.2148

> <NCC_PARENT_AMW>
144.2148

> <NCC_PARENT_EMW>
144.1150

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-6059

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170082

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.4E0

> <NCC_ALOGP>
2.54

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
CLEAR LIQUID

> <NCC_STRUCTURE_SYNONYMS>
CPD000499581
Valproic Acid
99-66-1

> <NCC_SSSR>
0

> <NCC_TPSA>
37.30

> <NCC_ALOGS>
-1.77

> <PUBCHEM_CID>
3121

$$$$

  SciTegic01311115422D

 22 23  0  0  0  0            999 V2000
    1.5594   -2.1002    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.5985    0.0005    0.0000 C   0  0
    3.8976    0.7519    0.0000 C   0  0
    3.8974    2.2527    0.0000 N   0  0
    5.1090    3.1152    0.0000 C   0  0
    4.6423    4.5408    0.0000 C   0  0
    3.1423    4.5375    0.0000 C   0  0
    2.6820    3.1099    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8981   -2.2514    0.0000 C   0  0
    3.8974   -3.7514    0.0000 C   0  0
    5.1961   -4.5020    0.0000 C   0  0
    6.4955   -3.7526    0.0000 C   0  0
    6.4962   -2.2526    0.0000 C   0  0
    5.1975   -1.5020    0.0000 C   0  0
    8.9962    0.0191    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 10  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564231

> <NCC_ISM>
OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3.Cl

> <NCC_STRUCTURE_ID>
CPD000058821

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C19H29NO.HCl

> <NCC_STRUCTURE_REAL_AMW>
323.9080

> <NCC_PARENT_AMW>
287.4471

> <NCC_PARENT_EMW>
287.2249

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-7206

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170083

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
9.3E-2

> <NCC_ALOGP>
4.14

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058821
Kemadrin

> <NCC_SSSR>
3

> <NCC_TPSA>
23.47

> <NCC_ALOGS>
-4.48

> <PUBCHEM_CID>
207841

$$$$

  SciTegic01311115422D

 22 21  0  0  0  0            999 V2000
    6.2387   -0.8917    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 N   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6024    2.6977    0.0000 O   0  0
   -3.8990    0.7455    0.0000 O   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.4990    0.7409    0.0000 C   0  0
   -7.8003    1.4887    0.0000 N   0  0
   -9.0990    0.7364    0.0000 C   0  0
  -10.1394    1.3342    0.0000 C   0  0
   -7.8060    2.9895    0.0000 C   0  0
   -8.8471    3.5862    0.0000 C   0  0
    8.9990    0.3675    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564232

> <NCC_ISM>
CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC.Cl

> <NCC_STRUCTURE_ID>
CPD000875264

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C16H26N2O3.HCl

> <NCC_STRUCTURE_REAL_AMW>
330.8565

> <NCC_PARENT_AMW>
294.3956

> <NCC_PARENT_EMW>
294.1943

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-7887

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170084

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
2.6E-2

> <NCC_ALOGP>
2.96

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER, FAINT YELLOW CAST

> <NCC_STRUCTURE_SYNONYMS>
CPD000875264
Proxymetacaine
499-67-2

> <NCC_SSSR>
1

> <NCC_TPSA>
64.79

> <NCC_ALOGS>
-2.32

> <PUBCHEM_CID>
517321

$$$$

  SciTegic01311115422D

 25 28  0  0  1  0            999 V2000
    8.4503   -3.5513    0.0000 O   0  0
    7.9300   -2.4700    0.0000 C   0  0
    8.7200   -1.2400    0.0000 C   0  0
    7.9700    0.0200    0.0000 C   0  0
    6.4800    0.0200    0.0000 C   0  0
    5.7800    1.3300    0.0000 C   0  0
    4.3000    1.3800    0.0000 C   0  0  1  0  0  0
    3.6300    2.6400    0.0000 N   0  0
    2.3776    3.4450    0.0000 C   0  0
    2.4474    4.9442    0.0000 C   0  0
    1.4376    5.5925    0.0000 C   0  0
    5.1700    2.6400    0.0000 C   0  0
    5.1200    0.0000    0.0000 C   0  0
    4.2600   -1.1100    0.0000 C   0  0  1  0  0  0
    3.5000   -2.3300    0.0000 C   0  0  1  0  0  0
    4.8400   -3.3800    0.0000 O   0  0
    6.4200   -2.4500    0.0000 C   0  0
    5.6700   -1.1900    0.0000 C   0  0
    3.5700    0.1400    0.0000 C   0  0  2  0  0  0
    3.0333    1.2133    0.0000 O   0  0
    2.0600    0.2200    0.0000 C   0  0
    1.2700   -1.0400    0.0000 C   0  0
    2.0000   -2.2900    0.0000 C   0  0
    1.3325   -3.2873    0.0000 O   0  0
   11.2200    0.9775    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17  2  1  0
 17 18  2  0
 18  5  1  0
 18 14  1  0
 14 19  1  0
 19  7  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 15  1  0
 23 24  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002703137

> <NCC_ISM>
Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O.Cl

> <NCC_STRUCTURE_ID>
CPD000058766

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C19H21NO4.HCl

> <NCC_STRUCTURE_REAL_AMW>
363.8422

> <NCC_PARENT_AMW>
327.3813

> <NCC_PARENT_EMW>
327.1470

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3032

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170085

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.1E-3

> <NCC_ALOGP>
1.47

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058766
NALOXONE HYDROCHLORIDE

> <NCC_SSSR>
5

> <NCC_TPSA>
70.00

> <NCC_ALOGS>
-1.77

> <PUBCHEM_CID>
5464092

$$$$

  SciTegic01311115422D

 24 25  0  0  1  0            999 V2000
   -5.1933    2.7032    0.0000 C   0  0
   -5.1950    1.5032    0.0000 N   0  0
   -3.8968    0.7501    0.0000 C   0  0  2  0  0  0
   -3.8968   -0.7501    0.0000 C   0  0  2  0  0  0
   -4.9360   -1.3500    0.0000 O   0  0
   -2.5978   -1.5002    0.0000 C   0  0  2  0  0  0
   -2.6009   -3.0010    0.0000 N   0  0
   -3.6410   -3.5995    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0  1  0  0  0
    0.0000   -1.5002    0.0000 O   0  0
    1.2806   -0.7501    0.0000 C   0  0  2  0  0  0
    1.2879   -1.9501    0.0000 O   0  0
    1.2806    0.7501    0.0000 C   0  0  1  0  0  0
    2.5978    1.5002    0.0000 O   0  0
    3.8968    0.7501    0.0000 C   0  0  2  0  0  0
    4.9360    1.3500    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    2.6015   -2.7002    0.0000 O   0  0
    0.0000    1.5002    0.0000 O   0  0
   -1.2989    0.7501    0.0000 C   0  0  2  0  0  0
   -2.5978    1.5002    0.0000 C   0  0  1  0  0  0
   -2.5978    2.7002    0.0000 O   0  0
    7.6965   -0.3728    0.0000 O   0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 11  1  0
 18 19  2  0
 13 20  1  0
 21 20  1  1
 21  9  1  0
 21 22  1  0
 22  3  1  0
 22 23  1  6
M  END
> <NCC_SAMPLE_ID>
SAM002564233

> <NCC_ISM>
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O.O

> <NCC_STRUCTURE_ID>
CPD001906777

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C14H24N2O7.5H2O

> <NCC_STRUCTURE_REAL_AMW>
422.4317

> <NCC_PARENT_AMW>
332.3552

> <NCC_PARENT_EMW>
332.1583

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
S-8888

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170086

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
9.4E-2

> <NCC_ALOGP>
-1.42

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001906777
SPECTINOMYCIN DIHYDROCHLORIDE PENTAHYDRATE

> <NCC_SSSR>
3

> <NCC_TPSA>
129.51

> <NCC_ALOGS>
-0.32

> <PUBCHEM_CID>
49842936

$$$$

  SciTegic01311115422D

 21 22  0  0  0  0            999 V2000
    0.2552   -3.1461    0.0000 C   0  0
    1.2925   -3.7494    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.9336   -3.1588    0.0000 O   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.5513   -5.4000    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1895   -7.5109    0.0000 C   0  0
    6.4885   -8.2610    0.0000 C   0  0
    7.7875   -7.5110    0.0000 C   0  0
    7.7876   -6.0110    0.0000 C   0  0
    6.4885   -5.2610    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564235

> <NCC_ISM>
CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2

> <NCC_STRUCTURE_ID>
CPD000058523

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C17H20N2O2

> <NCC_STRUCTURE_REAL_AMW>
284.3592

> <NCC_PARENT_AMW>
284.3592

> <NCC_PARENT_EMW>
284.1524

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-1002

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170087

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
4.1E-3

> <NCC_ALOGP>
1.41

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058523
TROPICAMIDE

> <NCC_SSSR>
2

> <NCC_TPSA>
53.43

> <NCC_ALOGS>
-2.89

> <PUBCHEM_CID>
5593

$$$$

  SciTegic01311115422D

 21 22  0  0  0  0            999 V2000
   11.0482   -5.2084    0.0000 C   0  0
    9.8788   -4.9390    0.0000 C   0  0
    8.8563   -6.0365    0.0000 C   0  0
    7.3946   -5.6997    0.0000 C   0  0
    6.9554   -4.2655    0.0000 C   0  0
    7.9779   -3.1680    0.0000 C   0  0
    9.4396   -3.5047    0.0000 C   0  0
    5.4929   -3.9285    0.0000 S   0  0
    4.6751   -4.8068    0.0000 O   0  0
    4.3234   -3.6597    0.0000 O   0  0
    5.0525   -2.4938    0.0000 N   0  0
    3.5900   -2.1568    0.0000 C   0  0
    2.7723   -3.0350    0.0000 O   0  0
    3.1497   -0.7220    0.0000 N   0  0
    1.6852   -0.3846    0.0000 N   0  0
    1.3514    1.0778    0.0000 C   0  0
    0.0000    1.7286    0.0000 C   0  0
   -1.3515    1.0777    0.0000 C   0  0
   -1.6852   -0.3847    0.0000 C   0  0
   -0.7500   -1.5574    0.0000 C   0  0
    0.7500   -1.5574    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564236

> <NCC_ISM>
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2

> <NCC_STRUCTURE_ID>
CPD000058290

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C14H21N3O3S

> <NCC_STRUCTURE_REAL_AMW>
311.4003

> <NCC_PARENT_AMW>
311.4003

> <NCC_PARENT_EMW>
311.1303

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-1375

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170088

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
4.3E-4

> <NCC_ALOGP>
1.37

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058290
TOLAZAMIDE
1156-19-0

> <NCC_SSSR>
2

> <NCC_TPSA>
78.51

> <NCC_ALOGS>
-3.01

> <PUBCHEM_CID>
5503

$$$$

  SciTegic01311115422D

 31 35  0  0  1  0            999 V2000
    5.7181    3.9490    0.0000 C   0  0
    5.9287    2.7676    0.0000 C   0  0
    7.0508    2.3424    0.0000 C   0  0
    5.8880    1.5466    0.0000 O   0  0
    4.7755    1.1532    0.0000 C   0  0  2  0  0  0
    4.7755   -0.3256    0.0000 C   0  0
    2.1842   -0.3256    0.0000 C   0  0  1  0  0  0
    0.9632   -1.0039    0.0000 C   0  0  2  0  0  0
    0.9632   -2.5641    0.0000 C   0  0
   -0.3392   -3.3103    0.0000 C   0  0
   -1.6280   -2.5641    0.0000 C   0  0
   -2.8219   -3.3103    0.0000 C   0  0
   -4.0972   -2.5641    0.0000 C   0  0
   -5.1381   -3.1611    0.0000 O   0  0
   -4.0972   -1.0039    0.0000 C   0  0
   -2.8219   -0.3256    0.0000 C   0  0
   -1.6280   -1.0039    0.0000 C   0  0  1  0  0  0
   -1.6087    0.1959    0.0000 C   0  0
   -0.3392   -0.3256    0.0000 C   0  0  2  0  0  0
   -0.3626   -1.5254    0.0000 F   0  0
   -0.3392    1.1532    0.0000 C   0  0  1  0  0  0
   -1.3774    1.7549    0.0000 O   0  0
    0.9632    1.8993    0.0000 C   0  0
    2.1842    1.1532    0.0000 C   0  0  1  0  0  0
    2.1929    2.3531    0.0000 C   0  0
    3.4459    1.8993    0.0000 C   0  0  2  0  0  0
    4.5177    2.9847    0.0000 O   0  0
    2.3830    2.9437    0.0000 C   0  0
    2.6800    4.1064    0.0000 O   0  0
    0.9379    2.5387    0.0000 C   0  0
    0.0792    3.3769    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 16 17  1  0
 17 11  1  0
 17 18  1  1
 17 19  1  0
 19  8  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24  7  1  0
 24 25  1  1
 24 26  1  0
 26  5  1  0
 26 27  1  0
 27  2  1  0
 26 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564237

> <NCC_ISM>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <NCC_STRUCTURE_ID>
CPD000058335

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C24H31FO6

> <NCC_STRUCTURE_REAL_AMW>
434.5068

> <NCC_PARENT_AMW>
434.5068

> <NCC_PARENT_EMW>
434.2104

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-4389

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170089

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
4.9E-5

> <NCC_ALOGP>
2.31

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058335
TRIAMCINOLONE ACETONIDE
76-25-5

> <NCC_SSSR>
5

> <NCC_TPSA>
93.06

> <NCC_ALOGS>
-4.03

> <PUBCHEM_CID>
6436

$$$$

  SciTegic01311115422D

 21 22  0  0  1  0            999 V2000
    9.3892    6.1099    0.0000 C   0  0
    9.1445    4.9351    0.0000 C   0  0
   10.0397    4.1361    0.0000 C   0  0
   10.2842    5.3108    0.0000 C   0  0
    7.7193    4.4647    0.0000 N   0  0
    7.4132    2.9954    0.0000 C   0  0
    5.9880    2.5249    0.0000 C   0  0  2  0  0  0
    5.0928    3.3240    0.0000 O   0  0
    5.6819    1.0557    0.0000 C   0  0
    4.2567    0.5852    0.0000 O   0  0
    3.9511   -0.8815    0.0000 C   0  0
    4.9531   -1.9978    0.0000 N   0  0
    4.2010   -3.2956    0.0000 S   0  0
    2.7343   -2.9815    0.0000 N   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564238

> <NCC_ISM>
CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2

> <NCC_STRUCTURE_ID>
CPD001456519

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C13H24N4O3S

> <NCC_STRUCTURE_REAL_AMW>
316.4200

> <NCC_PARENT_AMW>
316.4200

> <NCC_PARENT_EMW>
316.1569

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-7269

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170090

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
4.9E-1

> <NCC_ALOGP>
1.44

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001456519
S(-)-Timolol maleate

> <NCC_SSSR>
2

> <NCC_TPSA>
79.74

> <NCC_ALOGS>
-3.06

> <PUBCHEM_CID>
33624

$$$$

  SciTegic01311115422D

 14 16  0  0  0  0            999 V2000
    6.4277   -0.5216    0.0000 C   0  0
    5.0454   -1.1042    0.0000 N   0  0
    4.0896    0.0290    0.0000 C   0  0
    4.8401    1.3141    0.0000 C   0  0
    6.3008    0.9730    0.0000 S   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  6  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564239

> <NCC_ISM>
c1nc(cs1)c2nc3ccccc3[nH]2

> <NCC_STRUCTURE_ID>
CPD000058170

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C10H7N3S

> <NCC_STRUCTURE_REAL_AMW>
201.2461

> <NCC_PARENT_AMW>
201.2461

> <NCC_PARENT_EMW>
201.0360

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-7321

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170091

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
3.0E-4

> <NCC_ALOGP>
2.47

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058170
THIABENDAZOLE
148-79-8

> <NCC_SSSR>
3

> <NCC_TPSA>
41.57

> <NCC_ALOGS>
-3.18

> <PUBCHEM_CID>
5430

$$$$

  SciTegic01311115422D

 26 28  0  0  0  0            999 V2000
   -5.1933    2.7032    0.0000 C   0  0
   -5.1950    1.5032    0.0000 S   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 S   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    2.5978    1.5002    0.0000 C   0  0
    1.2806    0.7501    0.0000 C   0  0
    0.0000    1.5002    0.0000 N   0  0
    0.0058    3.0010    0.0000 C   0  0
   -1.2905    3.7573    0.0000 C   0  0
   -1.2846    5.2581    0.0000 C   0  0
    0.0189    6.0005    0.0000 C   0  0
    0.0278    7.5004    0.0000 C   0  0
   -1.2667    8.2582    0.0000 C   0  0
   -2.5702    7.5159    0.0000 C   0  0
   -2.5791    6.0160    0.0000 N   0  0
   -3.6219    5.4222    0.0000 C   0  0
   -1.2989    0.7501    0.0000 C   0  0
   -2.5978    1.5002    0.0000 C   0  0
    6.3968    3.3790    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 22 23  1  0
 14 24  1  0
 24  6  1  0
 24 25  2  0
 25  3  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564240

> <NCC_ISM>
CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1.Cl

> <NCC_STRUCTURE_ID>
CPD000058380

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C21H26N2S2.HCl

> <NCC_STRUCTURE_REAL_AMW>
407.0333

> <NCC_PARENT_AMW>
370.5724

> <NCC_PARENT_EMW>
370.1537

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-8532

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170092

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
1.4E-4

> <NCC_ALOGP>
5.93

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058380
THIORIDAZINE HYDROCHLORIDE

> <NCC_SSSR>
4

> <NCC_TPSA>
6.48

> <NCC_ALOGS>
-5.63

> <PUBCHEM_CID>
66062

$$$$

  SciTegic01311115422D

 15 15  0  0  0  0            999 V2000
    2.5956   -2.7031    0.0000 C   0  0
    2.5973   -1.5031    0.0000 N   0  0
    3.6375   -0.9049    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 N   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 N   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5955   -2.7031    0.0000 C   0  0
   -3.6375   -0.9049    0.0000 C   0  0
   -0.0031    3.0008    0.0000 N   0  0
   -1.0432    3.5993    0.0000 C   0  0
    1.0351    3.6026    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564241

> <NCC_ISM>
CN(C)c1nc(nc(n1)N(C)C)N(C)C

> <NCC_STRUCTURE_ID>
CPD000058181

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C9H18N6

> <NCC_STRUCTURE_REAL_AMW>
210.2832

> <NCC_PARENT_AMW>
210.2832

> <NCC_PARENT_EMW>
210.1592

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-8612

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170093

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
1.6E-3

> <NCC_ALOGP>
2.43

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058181
Altretamine

> <NCC_SSSR>
1

> <NCC_TPSA>
48.39

> <NCC_ALOGS>
-1.84

> <PUBCHEM_CID>
2123

$$$$

  SciTegic01311115422D

 33 34  0  0  0  0            999 V2000
  -12.9776   18.4805    0.0000 C   0  0
  -12.9795   17.2805    0.0000 C   0  0
  -14.0198   16.6824    0.0000 C   0  0
  -11.6814   16.5272    0.0000 C   0  0
  -11.6837   15.0264    0.0000 C   0  0
  -10.3856   14.2731    0.0000 C   0  0
  -10.3879   12.7723    0.0000 C   0  0
  -11.4283   12.1742    0.0000 C   0  0
   -9.0898   12.0190    0.0000 C   0  0
   -9.0922   10.5182    0.0000 C   0  0
   -7.7941    9.7650    0.0000 C   0  0
   -7.7964    8.2641    0.0000 C   0  0
   -8.8367    7.6661    0.0000 C   0  0
   -6.4983    7.5109    0.0000 C   0  0
   -6.5006    6.0101    0.0000 C   0  0
   -5.2025    5.2568    0.0000 C   0  0
   -5.2049    3.7560    0.0000 C   0  0
   -3.9067    3.0027    0.0000 C   0  0
   -3.9091    1.5019    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.6486   -1.3517    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2928   -2.6973    0.0000 O   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2928    2.6973    0.0000 O   0  0
   -6.2452    3.1579    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 31 20  1  0
 31 32  2  0
 17 33  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564257

> <NCC_ISM>
CC(C)CCCC(C)CCCC(C)CCCC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C

> <NCC_STRUCTURE_ID>
CPD001491672

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C31H46O2

> <NCC_STRUCTURE_REAL_AMW>
450.6968

> <NCC_PARENT_AMW>
450.6968

> <NCC_PARENT_EMW>
450.3497

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
V-4386

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170094

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_ALOGP>
10.25

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
CLEAR YELLOW-ORANGE VISCOUS LIQUID

> <NCC_STRUCTURE_SYNONYMS>
CPD001491672
Phylloquinone
12001-79-5

> <NCC_TPSA>
34.14

> <PUBCHEM_CID>
4812

$$$$

  SciTegic01311115422D

 60 62  0  0  0  0            999 V2000
   11.2093   -2.3551    0.0000 C   0  0
   11.0281   -1.1688    0.0000 C   0  0
    9.6303   -0.6224    0.0000 O   0  0
    9.4037    0.8612    0.0000 C   0  0
   10.3406    1.6110    0.0000 O   0  0
    8.0058    1.4076    0.0000 C   0  0
    7.7792    2.8912    0.0000 C   0  0
    6.3814    3.4376    0.0000 C   0  0
    5.4444    2.6879    0.0000 O   0  0
    6.1547    4.9213    0.0000 O   0  0
    4.7569    5.4677    0.0000 C   0  0
    4.5283    6.9502    0.0000 C   0  0
    3.1302    7.4934    0.0000 C   0  0
    1.9606    6.5542    0.0000 C   0  0
    0.8421    6.9889    0.0000 C   0  0
    2.1892    5.0718    0.0000 O   0  0
    3.5874    4.5284    0.0000 C   0  0
    3.8131    3.0446    0.0000 O   0  0
    2.6351    2.1015    0.0000 C   0  0
    1.4624    3.0367    0.0000 C   0  0
    1.9830    4.1179    0.0000 C   0  0
    0.0000    3.3705    0.0000 C   0  0
   -0.0030    4.8795    0.0000 O   0  0
   -1.3038    5.6281    0.0000 C   0  0
   -1.3090    7.1281    0.0000 C   0  0
   -2.6105    7.8737    0.0000 C   0  0
   -3.6661    8.4445    0.0000 C   0  0
   -1.3130    8.5865    0.0000 O   0  0
   -0.2715    7.9905    0.0000 C   0  0
   -3.9070    7.1193    0.0000 C   0  0
   -4.9483    7.7158    0.0000 O   0  0
   -3.9019    5.6193    0.0000 C   0  0
   -4.9391    5.0158    0.0000 C   0  0
   -2.6004    4.8737    0.0000 O   0  0
   -1.4624    3.0367    0.0000 C   0  0
   -1.9831    4.1178    0.0000 C   0  0
   -2.6352    2.1014    0.0000 C   0  0
   -3.5734    2.8496    0.0000 O   0  0
   -3.2860    0.7500    0.0000 O   0  0
   -3.2860   -0.7500    0.0000 C   0  0
   -4.7578   -1.0829    0.0000 C   0  0
   -5.5728   -0.2021    0.0000 C   0  0
   -2.6351   -2.1015    0.0000 C   0  0
   -3.7282   -1.6063    0.0000 C   0  0
   -2.3956   -3.2773    0.0000 O   0  0
   -1.4624   -3.0367    0.0000 C   0  0
   -1.9830   -4.1179    0.0000 O   0  0
    0.0000   -3.3705    0.0000 C   0  0
    0.0000   -4.5705    0.0000 C   0  0
    1.4624   -3.0367    0.0000 C   0  0
    1.9831   -4.1178    0.0000 O   0  0
    2.6351   -2.1015    0.0000 C   0  0
    3.5733   -2.8496    0.0000 C   0  0
    3.2860   -0.7500    0.0000 C   0  0
    3.2860    0.7500    0.0000 C   0  0
    3.5803    1.9133    0.0000 C   0  0
    4.0559   -0.1704    0.0000 O   0  0
    5.6966    7.8923    0.0000 N   0  0
    5.5121    9.0780    0.0000 C   0  0
    6.8159    7.4596    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 24  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 19  1  0
 55 56  1  0
 55 57  1  0
 12 58  1  0
 58 59  1  0
 58 60  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564242

> <NCC_ISM>
CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)N(C)C

> <NCC_STRUCTURE_ID>
CPD001491659

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C43H75NO16

> <NCC_STRUCTURE_REAL_AMW>
862.0701

> <NCC_PARENT_AMW>
862.0701

> <NCC_PARENT_EMW>
861.5085

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
E-8801

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170095

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
17

> <NCC_NUM_ROTATABLEBONDS>
9

> <NCC_WATER_SOLUBILITY>
5.9E-4

> <NCC_ALOGP>
2.95

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001491659
Eryped
1264-62-6

> <NCC_SSSR>
3

> <NCC_TPSA>
226.28

> <NCC_ALOGS>
-3.76

> <PUBCHEM_CID>
3256

$$$$

  SciTegic01311115422D

 22 22  0  0  0  0            999 V2000
    4.9336   -3.1588    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5917   -6.0086    0.0000 C   0  0
    2.5912   -7.5095    0.0000 C   0  0
    1.5522   -8.1098    0.0000 Cl  0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    6.4837   -8.2663    0.0000 C   0  0
    6.4785   -9.7663    0.0000 C   0  0
    5.1769  -10.5118    0.0000 C   0  0
    3.8804   -9.7573    0.0000 C   0  0
    3.8856   -8.2573    0.0000 C   0  0
    8.9837   -4.5059    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564244

> <NCC_ISM>
CC(COc1ccccc1)N(CCCl)Cc2ccccc2.Cl

> <NCC_STRUCTURE_ID>
CPD000058422

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C18H22ClNO.HCl

> <NCC_STRUCTURE_REAL_AMW>
340.2940

> <NCC_PARENT_AMW>
303.8331

> <NCC_PARENT_EMW>
303.1389

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
B-2433

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H10

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170096

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
3.5E-5

> <NCC_ALOGP>
4.26

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058422
Dibenzyline
63-92-3

> <NCC_SSSR>
2

> <NCC_TPSA>
12.47

> <NCC_ALOGS>
-4.48

> <PUBCHEM_CID>
5284441

$$$$

  SciTegic01311115422D

 25 28  0  0  1  0            999 V2000
   -0.4094   -3.7549    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0  1  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0  1  0  0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  2  0  0  0
    3.3007    4.0378    0.0000 C   0  0
    4.3386    4.6401    0.0000 O   0  0
    2.2604    4.6358    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    2.0413    2.9885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0  2  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
   -0.4380    0.3285    0.0000 C   0  0  2  0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12  5  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  1
 17 15  1  1
 17  4  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  3
 25  2  1  0
 25 18  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564258

> <NCC_ISM>
C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14

> <NCC_STRUCTURE_ID>
CPD000058693

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C22H32O3

> <NCC_STRUCTURE_REAL_AMW>
344.4962

> <NCC_PARENT_AMW>
344.4962

> <NCC_PARENT_EMW>
344.2351

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-1163

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
A11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170097

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.0E-4

> <NCC_ALOGP>
3.08

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER, YELLOW CAST

> <NCC_STRUCTURE_SYNONYMS>
CPD000058693
6ALPHA-METHYL-11BETA-HYDROXYPROGESTERONE

> <NCC_SSSR>
4

> <NCC_TPSA>
54.37

> <NCC_ALOGS>
-4.03

> <PUBCHEM_CID>
247839

$$$$

  SciTegic01311115422D

 19 21  0  0  0  0            999 V2000
    2.0907   -2.3426    0.0000 O   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 N   0  0
    4.0896    0.0290    0.0000 C   0  0
    4.7453   -1.3220    0.0000 C   0  0
    6.2418   -1.4248    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
    8.2762   -0.2625    0.0000 O   0  0
    6.4199    1.1671    0.0000 N   0  0
    4.9234    1.2700    0.0000 C   0  0
    4.3957    2.3477    0.0000 O   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.0825    2.3453    0.0000 O   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
 10 11  2  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19 14  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002564245

> <NCC_ISM>
O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13

> <NCC_STRUCTURE_ID>
CPD000058524

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C13H10N2O4

> <NCC_STRUCTURE_REAL_AMW>
258.2340

> <NCC_PARENT_AMW>
258.2340

> <NCC_PARENT_EMW>
258.0640

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-7743

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
B11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170098

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
2.0E-3

> <NCC_ALOGP>
0.42

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058524
Thalidomide
50-35-1

> <NCC_SSSR>
3

> <NCC_TPSA>
83.55

> <NCC_ALOGS>
-1.99

> <PUBCHEM_CID>
5426

$$$$

  SciTegic01311115422D

  9  8  0  0  0  0            999 V2000
    0.2606    0.1503    0.0000 N   0  0
    1.3000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    2.6000   -1.2000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.5394    0.1503    0.0000 O   0  0
    6.5000    1.9500    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589919

> <NCC_ISM>
NCC(=O)CCC(=O)O

> <NCC_STRUCTURE_ID>
CPD000857229

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C5H9NO3

> <NCC_STRUCTURE_REAL_AMW>
131.1319

> <NCC_PARENT_AMW>
131.1319

> <NCC_PARENT_EMW>
131.0582

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
O-3937

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
C11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170099

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
6.1E-1

> <NCC_ALOGP>
-2.85

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE FINE CRYSTALS WITH LUMPS

> <NCC_STRUCTURE_SYNONYMS>
CPD000857229
Aminolevulinic Acid
5451-09-2

> <NCC_SSSR>
0

> <NCC_TPSA>
80.39

> <NCC_ALOGS>
0.13

> <PUBCHEM_CID>
137

$$$$

  SciTegic01311115422D

 28 28  0  0  0  0            999 V2000
    5.1887   -7.2113    0.0000 C   0  0
    5.1901   -6.0113    0.0000 N   0  0
    6.2302   -5.4128    0.0000 C   0  0
    3.8917   -5.2586    0.0000 C   0  0
    3.8934   -3.7577    0.0000 C   0  0
    2.5949   -3.0050    0.0000 O   0  0
    2.5966   -1.5042    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8990   -0.7582    0.0000 C   0  0
    3.9042    0.7419    0.0000 C   0  0
    5.2058    1.4875    0.0000 C   0  0
    6.5023    0.7331    0.0000 C   0  0
    6.4972   -0.7669    0.0000 C   0  0
    5.1956   -1.5125    0.0000 N   0  0
   10.3023   -1.4309    0.0000 O   0  0
   10.3023   -2.6309    0.0000 C   0  0
    9.2629   -3.2305    0.0000 O   0  0
   11.6023   -3.3809    0.0000 C   0  0
   12.9023   -2.6309    0.0000 C   0  0
   12.9037   -1.1300    0.0000 C   0  0
   13.9431   -0.5304    0.0000 O   0  0
   11.8649   -0.5294    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  7 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589920

> <NCC_ISM>
CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2.OC(=O)/C=C\C(=O)O

> <NCC_STRUCTURE_ID>
CPD001496929

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C16H19ClN2O.C4H4O4

> <NCC_STRUCTURE_REAL_AMW>
406.8658

> <NCC_PARENT_AMW>
290.7938

> <NCC_PARENT_EMW>
290.1185

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
G-1214

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
D11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170100

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
2.7E-2

> <NCC_ALOGP>
3.03

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001496929
Carbinoxamine Maleate
3505-38-2

> <NCC_SSSR>
2

> <NCC_TPSA>
25.36

> <NCC_ALOGS>
-3.11

> <PUBCHEM_CID>
5282409

$$$$

  SciTegic01311115422D

 32 35  0  0  0  0            999 V2000
   -5.5462    3.0925    0.0000 C   0  0
   -4.5061    2.4940    0.0000 N   0  0
   -3.4679    3.0958    0.0000 C   0  0
   -4.5030    0.9935    0.0000 C   0  0
   -3.2050    0.2243    0.0000 C   0  0
   -1.9070    0.9935    0.0000 C   0  0
   -0.6089    0.2243    0.0000 C   0  0
    0.6891    0.9935    0.0000 C   0  0
    0.6923    2.1935    0.0000 O   0  0
    1.9711    0.2243    0.0000 C   0  0
    3.2691    0.9935    0.0000 C   0  0
    3.2691    2.1935    0.0000 Cl  0  0
    4.5671    0.2243    0.0000 C   0  0
    4.5671   -1.2660    0.0000 C   0  0
    3.2691   -2.0191    0.0000 C   0  0
    3.2691   -3.2191    0.0000 O   0  0
    1.9711   -1.2660    0.0000 C   0  0
    0.6891   -2.0191    0.0000 C   0  0
   -0.6089   -1.2660    0.0000 C   0  0
   -1.9070   -2.0191    0.0000 C   0  0
   -1.9070   -3.2191    0.0000 O   0  0
   -3.2050   -1.2660    0.0000 C   0  0
   -3.2050   -2.4660    0.0000 O   0  0
   -4.5030   -2.0191    0.0000 C   0  0
   -5.8010   -1.2660    0.0000 C   0  0
   -7.1046   -2.0099    0.0000 C   0  0
   -8.1411   -1.4053    0.0000 O   0  0
   -7.1103   -3.2099    0.0000 N   0  0
   -5.8010    0.2243    0.0000 C   0  0
   -6.8436    0.8184    0.0000 O   0  0
   -4.5030   -3.2191    0.0000 O   0  0
    0.6923   -3.2191    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 10  1  0
 17 18  1  0
 18 19  2  3
 19  7  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22  5  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29  4  1  0
 29 30  2  0
 24 31  1  0
 18 32  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589921

> <NCC_ISM>
CN(C)C1C2CC3C(O)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=C(C(=O)N)C1=O)O)O

> <NCC_STRUCTURE_ID>
CPD001496930

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C21H21ClN2O8

> <NCC_STRUCTURE_REAL_AMW>
464.8606

> <NCC_PARENT_AMW>
464.8606

> <NCC_PARENT_EMW>
464.0986

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-8904

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
E11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170101

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
7

> <NCC_NUM_HACCEPTORS>
10

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
8.2E-3

> <NCC_ALOGP>
-0.48

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
LIGHT-YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001496930
Demeclocycline
64-73-3

> <NCC_SSSR>
4

> <NCC_TPSA>
181.62

> <NCC_ALOGS>
-2.88

> <PUBCHEM_CID>
5367858

$$$$

  SciTegic01311115422D

 32 35  0  0  0  0            999 V2000
    1.4918    9.8561    0.0000 C   0  0
    1.1427    8.7080    0.0000 C   0  0
    2.1672    7.6113    0.0000 C   0  0
    1.7305    6.1754    0.0000 C   0  0
    2.7550    5.0786    0.0000 C   0  0
    3.9240    5.3499    0.0000 O   0  0
    2.3184    3.6427    0.0000 O   0  0
    3.3032    2.5367    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -1.6930    0.8167    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -1.3258    2.2823    0.0000 O   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0
    2.0418    2.7885    0.0000 C   0  0
    4.5995    3.2535    0.0000 C   0  0
    5.6417    2.6587    0.0000 O   0  0
    4.5926    4.7543    0.0000 C   0  0
    5.6286    5.3598    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
 21 22  1  0
 21 23  1  0
 23 12  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 11  1  0
 27  8  1  0
 27 28  1  0
  8 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589925

> <NCC_ISM>
CCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C(=O)CO

> <NCC_STRUCTURE_ID>
CPD001496932

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C26H38O6

> <NCC_STRUCTURE_REAL_AMW>
446.5773

> <NCC_PARENT_AMW>
446.5773

> <NCC_PARENT_EMW>
446.2668

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
E-7071

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
F11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170102

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_ALOGP>
3.24

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001496932
Westcort
57524-89-7

> <NCC_TPSA>
100.90

> <PUBCHEM_CID>
5225092

$$$$

  SciTegic01311115422D

 15 14  0  0  1  0            999 V2000
    1.5548   -3.6021    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0  2  0  0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    4.9336   -3.1588    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    6.2274   -6.6130    0.0000 C   0  0
    8.9876   -2.6320    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  3  0
M  END
> <NCC_SAMPLE_ID>
SAM002589926

> <NCC_ISM>
C[C@H](Cc1ccccc1)N(C)CC#C.Cl

> <NCC_STRUCTURE_ID>
CPD000449328

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C13H17N.HCl

> <NCC_STRUCTURE_REAL_AMW>
223.7466

> <NCC_PARENT_AMW>
187.2857

> <NCC_PARENT_EMW>
187.1360

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-7045

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
G11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170103

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
1

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.6E-2

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE SOLID

> <NCC_STRUCTURE_SYNONYMS>
CPD000449328
DEPRENALIN

> <NCC_SSSR>
1

> <NCC_TPSA>
3.24

> <PUBCHEM_CID>
26758

$$$$

  SciTegic01311115422D

 30 32  0  0  1  0            999 V2000
   -6.2513    1.3425    0.0000 C   0  0
   -5.2109    0.7445    0.0000 C   0  0
   -3.9122    1.4966    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2907    2.9981    0.0000 C   0  0
   -0.2489    3.5938    0.0000 O   0  0
   -2.5870    3.7544    0.0000 N   0  0
   -2.5812    5.2552    0.0000 C   0  0  1  0  0  0
   -3.6628    6.2891    0.0000 C   0  0  1  0  0  0
   -4.9700    6.9777    0.0000 S   0  0
   -4.7218    8.4441    0.0000 C   0  0
   -4.3767    9.5934    0.0000 C   0  0
   -5.8812    8.1344    0.0000 C   0  0
   -3.2450    8.6478    0.0000 C   0  0  1  0  0  0
   -2.5959    7.3388    0.0000 N   0  0
   -1.4986    6.2601    0.0000 C   0  0
   -0.2987    6.2429    0.0000 O   0  0
   -2.5413    9.9709    0.0000 C   0  0
   -3.1763   10.9891    0.0000 O   0  0
   -1.3420   10.0121    0.0000 O   0  5
    5.0929    4.8735    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
 12 13  2  0
 13  4  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 18  1  0
 24 25  1  0
 25 17  1  0
 25 26  2  0
 23 27  1  6
 27 28  2  0
 27 29  1  0
M  CHG  2  29  -1  30   1
M  END
> <NCC_SAMPLE_ID>
SAM002589927

> <NCC_ISM>
CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)[O-].[Na+]

> <NCC_STRUCTURE_ID>
CPD000058840

> <NCC_PLATE>
NGP 201-02

> <NCC_STRUCTURE_REAL_MF>
C21H21N2O5S.Na+

> <NCC_STRUCTURE_REAL_AMW>
436.4592

> <NCC_PARENT_AMW>
413.4694

> <NCC_PARENT_EMW>
413.1171

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-5064

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001900

> <NCC_ALIQUOT_WELL_ID>
H11

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170104

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
2.8E-2

> <NCC_ALOGP>
2.75

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058840
6-[2-ETHOXY-1-NAPHTHAMIDO]-PENICILLIN SODIUM SALT

> <NCC_SSSR>
4

> <NCC_TPSA>
98.77

> <NCC_ALOGS>
-4.41

> <PUBCHEM_CID>
23667630

$$$$

  SciTegic01311115422D

 24 24  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -1.2907   -2.9981    0.0000 N   0  0
   -2.5870   -3.7544    0.0000 C   0  0
   -3.6288   -3.1588    0.0000 C   0  0
   -2.5812   -5.2552    0.0000 C   0  0
   -3.8775   -6.0115    0.0000 C   0  0
   -3.8717   -7.5123    0.0000 C   0  0
   -4.9082   -8.1170    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    5.3534   -3.2326    0.0000 O   0  0
    6.3928   -2.6329    0.0000 P   0  0
    7.4323   -3.2326    0.0000 O   0  0
    6.3928   -1.4329    0.0000 O   0  0
    6.3928   -3.8329    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  1  0
 18 19  2  0
 19  3  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589929

> <NCC_ISM>
COc1cc(NC(C)CCCN)c2ncccc2c1.OP(=O)(O)O

> <NCC_STRUCTURE_ID>
CPD000875314

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C15H21N3O.2H3P04

> <NCC_STRUCTURE_REAL_AMW>
455.3433

> <NCC_PARENT_AMW>
259.3525

> <NCC_PARENT_EMW>
259.1684

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-1603

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
A02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170105

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
5.0E-1

> <NCC_ALOGP>
2.77

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
ORANGE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000875314
Primaquine Diphosphate
63-45-6

> <NCC_SSSR>
2

> <NCC_TPSA>
60.17

> <NCC_ALOGS>
-3.66

> <PUBCHEM_CID>
359247

$$$$

  SciTegic01311115422D

 29 31  0  0  0  0            999 V2000
    7.1341   -4.3095    0.0000 C   0  0
    6.3588   -5.2255    0.0000 C   0  0
    6.7069   -6.6845    0.0000 O   0  0
    5.4268   -7.4664    0.0000 N   0  0
    4.2876   -6.4906    0.0000 C   0  0
    4.8750   -5.1243    0.0000 C   0  0
    4.0953   -3.8419    0.0000 C   0  0
    2.8956   -3.8695    0.0000 O   0  0
    4.8152   -2.5250    0.0000 N   0  0
    4.0387   -1.2480    0.0000 C   0  0
    4.4028    0.2427    0.0000 C   0  0
    5.1654    1.5080    0.0000 S   0  0
    4.1948    2.6347    0.0000 C   0  0
    3.3050    3.4400    0.0000 C   0  0
    5.3472    2.9693    0.0000 C   0  0
    2.8254    2.0454    0.0000 C   0  0
    2.9467    0.5893    0.0000 N   0  0
    2.5654   -0.9014    0.0000 C   0  0
    1.5390   -1.5231    0.0000 O   0  0
    1.5357    2.8086    0.0000 C   0  0
    0.4897    2.2203    0.0000 O   0  0
    1.5488    4.0085    0.0000 O   0  5
    2.8258   -6.8301    0.0000 C   0  0
    1.7220   -5.8221    0.0000 C   0  0
    0.2925   -6.2764    0.0000 C   0  0
   -0.0288   -7.7416    0.0000 C   0  0
    1.0794   -8.7525    0.0000 C   0  0
    2.5089   -8.2982    0.0000 C   0  0
    9.8284   -2.2216    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  1  0
 18 10  1  0
 18 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
M  CHG  2  22  -1  29   1
M  END
> <NCC_SAMPLE_ID>
SAM002589930

> <NCC_ISM>
Cc1onc(c1C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)[O-])c4ccccc4.[Na+]

> <NCC_STRUCTURE_ID>
CPD001496934

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C19H18N3O5S.Na+

> <NCC_STRUCTURE_REAL_AMW>
423.4199

> <NCC_PARENT_AMW>
400.4301

> <NCC_PARENT_EMW>
400.0967

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-2822

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
B02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170106

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
8

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
2.2E-1

> <NCC_ALOGP>
2.05

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE FINECRYSTALS

> <NCC_STRUCTURE_SYNONYMS>
CPD001496934
Micropenin
1173-88-2

> <NCC_SSSR>
4

> <NCC_TPSA>
115.57

> <NCC_ALOGS>
-3.67

> <PUBCHEM_CID>
3664549

$$$$

  SciTegic01311115422D

 32 35  0  0  0  0            999 V2000
   -1.9070    2.1935    0.0000 C   0  0
   -1.9070    0.9935    0.0000 C   0  0
   -0.6089    0.2243    0.0000 C   0  0
    0.6891    0.9935    0.0000 C   0  0
    0.6923    2.1935    0.0000 O   0  0
    1.9711    0.2243    0.0000 C   0  0
    3.2691    0.9935    0.0000 C   0  0
    3.2722    2.4940    0.0000 N   0  0
    4.3122    3.0925    0.0000 C   0  0
    2.2340    3.0958    0.0000 C   0  0
    4.5671    0.2243    0.0000 C   0  0
    5.6097    0.8184    0.0000 O   0  0
    4.5671   -1.2660    0.0000 C   0  0
    3.2691   -2.0191    0.0000 C   0  0
    3.2691   -3.2191    0.0000 O   0  0
    1.9711   -1.2660    0.0000 C   0  0
    1.9743   -2.4660    0.0000 O   0  0
    0.6891   -2.0191    0.0000 C   0  0
   -0.6089   -1.2660    0.0000 C   0  0
   -1.9070   -2.0191    0.0000 C   0  0
   -1.9070   -3.2191    0.0000 O   0  0
   -3.2050   -1.2660    0.0000 C   0  0
   -4.5030   -2.0191    0.0000 C   0  0
   -4.5030   -3.2191    0.0000 O   0  0
   -5.8010   -1.2660    0.0000 C   0  0
   -5.8010    0.2243    0.0000 C   0  0
   -4.5030    0.9935    0.0000 C   0  0
   -3.2050    0.2243    0.0000 C   0  0
    0.6923   -3.2191    0.0000 O   0  0
    5.8676   -2.0152    0.0000 C   0  0
    5.8695   -3.2152    0.0000 O   0  0
    6.9061   -1.4139    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16  6  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  3
 19  3  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 28 22  1  0
 18 29  1  0
 13 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589932

> <NCC_ISM>
CC1C2C(O)C3C(N(C)C)C(=O)C(=C(O)C3(O)C(=C2C(=O)c4c(O)cccc14)O)C(=O)N

> <NCC_STRUCTURE_ID>
CPD001550033

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C22H24N2O8

> <NCC_STRUCTURE_REAL_AMW>
444.4426

> <NCC_PARENT_AMW>
444.4426

> <NCC_PARENT_EMW>
444.1532

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
D-9198

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
C02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170107

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
7

> <NCC_NUM_HACCEPTORS>
10

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
6.2E-2

> <NCC_ALOGP>
-0.52

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
LIGHT-YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001550033
DOXYCYCLINE

> <NCC_SSSR>
4

> <NCC_TPSA>
181.62

> <NCC_ALOGS>
-2.85

> <PUBCHEM_CID>
5353597

$$$$

  SciTegic01311115422D

 36 39  0  0  1  0            999 V2000
    9.7937    4.4817    0.0000 C   0  0
    9.7992    3.2818    0.0000 C   0  0
    8.5033    2.5246    0.0000 C   0  0
    8.5099    1.3246    0.0000 O   0  0
    7.1993    3.2675    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    3.3032    2.5367    0.0000 C   0  0  1  0  0  0
    2.3183    3.6431    0.0000 O   0  0
    2.8229    5.0565    0.0000 C   0  0
    4.0034    5.2718    0.0000 O   0  0
    1.8519    6.2009    0.0000 C   0  0
    2.2554    7.3310    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0  1  0  0  0
    5.4289    2.3060    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6907    0.6167    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  2  0  0  0
   -0.4332   -0.6715    0.0000 Cl  0  0
   -0.4562    1.7885    0.0000 C   0  0  1  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    2.0418    2.7885    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  1
 15 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  1
 28 30  1  0
 30 19  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 18  1  0
 35  9  1  0
 35 36  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002699895

> <NCC_ISM>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C

> <NCC_STRUCTURE_ID>
CPD001233361

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C28H37ClO7

> <NCC_STRUCTURE_REAL_AMW>
521.0528

> <NCC_PARENT_AMW>
521.0528

> <NCC_PARENT_EMW>
520.2227

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3012

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
D02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170108

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
5.1E-7

> <NCC_ALOGP>
3.67

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDE,CHUNKS

> <NCC_STRUCTURE_SYNONYMS>
CPD001233361
Beclomethasone dipropionate
5534-09-8

> <NCC_SSSR>
4

> <NCC_TPSA>
106.97

> <NCC_ALOGS>
-5.40

> <PUBCHEM_CID>
21700

$$$$

  SciTegic01311115422D

 35 37  0  0  0  0            999 V2000
   -1.5395    5.8509    0.0000 O   0  0
   -2.5812    5.2552    0.0000 C   0  0
   -2.5870    3.7544    0.0000 C   0  0
   -1.2907    2.9981    0.0000 O   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 O   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2964    2.6973    0.0000 O   0  0
    0.0000    0.7486    0.0000 C   0  0
    3.8942   -1.4964    0.0000 C   0  0
    4.9326   -0.8949    0.0000 O   0  0
    3.8963   -2.6964    0.0000 O   0  5
   -3.8775    6.0115    0.0000 C   0  0
   -3.8717    7.5123    0.0000 O   0  0
   -5.1681    8.2686    0.0000 C   0  0
   -6.4792    7.5150    0.0000 C   0  0
   -7.7703    8.2733    0.0000 C   0  0
   -7.7500    9.7861    0.0000 C   0  0
   -6.4479   10.5248    0.0000 C   0  0
   -6.4369   12.0218    0.0000 O   0  0
   -5.1348   12.7606    0.0000 C   0  0
   -3.8437   12.0023    0.0000 C   0  0
   -3.8548   10.5053    0.0000 C   0  0
   -2.8200    9.8975    0.0000 O   0  0
   -5.1569    9.7665    0.0000 C   0  0
   -5.1205   14.2614    0.0000 C   0  0
   -4.0760   14.8521    0.0000 O   0  0
   -6.1542   14.8709    0.0000 O   0  5
    7.6929    6.0133    0.0000 Na  0  3
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  5  1  0
 15  9  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 21  1  0
 31 25  2  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
M  CHG  3  18  -1  34  -1  35   1
M  END
> <NCC_SAMPLE_ID>
SAM002589934

> <NCC_ISM>
OC(COc1cccc2oc(cc(=O)c12)C(=O)[O-])COc3cccc4oc(cc(=O)c34)C(=O)[O-].[Na+]

> <NCC_STRUCTURE_ID>
CPD000058721

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C23H14O11.2Na+

> <NCC_STRUCTURE_REAL_AMW>
512.3380

> <NCC_PARENT_AMW>
466.3584

> <NCC_PARENT_EMW>
466.0536

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
C-9903

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
E02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170109

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
11

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
1.7E0

> <NCC_ALOGP>
2.16

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058721
Cromolyn Sodium
15826-37-6

> <NCC_SSSR>
4

> <NCC_TPSA>
179.37

> <NCC_ALOGS>
-4.03

> <PUBCHEM_CID>
657312

$$$$

  SciTegic01311115422D

 13 13  0  0  0  0            999 V2000
    2.5973   -1.5031    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8056   -3.8679    0.0000 N   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 C   0  0
    1.3786   -3.8595    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3056   -1.8965    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589935

> <NCC_ISM>
C(C1=NCCN1)c2ccccc2.Cl

> <NCC_STRUCTURE_ID>
CPD000149600

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C10H12N2.HCl

> <NCC_STRUCTURE_REAL_AMW>
196.6803

> <NCC_PARENT_AMW>
160.2194

> <NCC_PARENT_EMW>
160.1000

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-2834

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
F02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170110

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.8E-1

> <NCC_ALOGP>
2.05

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE CRYSTALS

> <NCC_STRUCTURE_SYNONYMS>
CPD000149600
Priscoline

> <NCC_SSSR>
2

> <NCC_TPSA>
24.39

> <NCC_ALOGS>
-2.05

> <PUBCHEM_CID>
6048

$$$$

  SciTegic01311115422D

 10 11  0  0  0  0            999 V2000
   -0.9991    2.7132    0.0000 S   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  2  2  0
 10  6  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589937

> <NCC_ISM>
Sc1[nH]cnc2ncnc12

> <NCC_STRUCTURE_ID>
CPD000544948

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C5H4N4S

> <NCC_STRUCTURE_REAL_AMW>
152.1738

> <NCC_PARENT_AMW>
152.1738

> <NCC_PARENT_EMW>
152.0156

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-8526

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
G02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170111

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
2.7E-1

> <NCC_ALOGP>
0.17

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000544948
Mercaptopurine

> <NCC_SSSR>
2

> <NCC_TPSA>
54.46

> <NCC_ALOGS>
-1.84

> <PUBCHEM_CID>
667490

$$$$

  SciTegic01311115422D

 19 21  0  0  0  0            999 V2000
   -3.8917    1.9774    0.0000 C   0  0
   -3.6464    3.1521    0.0000 N   0  0
   -4.6475    4.2692    0.0000 C   0  0
   -3.8944    5.5664    0.0000 N   0  0
   -2.4279    5.2511    0.0000 C   0  0
   -1.3066    6.2447    0.0000 N   0  3
   -1.5460    7.4206    0.0000 O   0  0
   -0.1685    5.8644    0.0000 O   0  5
   -2.2935    3.7700    0.0000 C   0  0
   -0.9971    3.0138    0.0000 S   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  2  0
  9  2  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 11  2  0
 19 15  1  0
M  CHG  2   6   1   8  -1
M  END
> <NCC_SAMPLE_ID>
SAM002589938

> <NCC_ISM>
Cn1cnc([N+](=O)[O-])c1Sc2[nH]cnc3ncnc23

> <NCC_STRUCTURE_ID>
CPD000427366

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C9H7N7O2S

> <NCC_STRUCTURE_REAL_AMW>
277.2607

> <NCC_PARENT_AMW>
277.2607

> <NCC_PARENT_EMW>
277.0381

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-3846

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
H02

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170112

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.4E-1

> <NCC_ALOGP>
0.42

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
YELLOW POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000427366
Azathioprine
446-86-6

> <NCC_SSSR>
3

> <NCC_TPSA>
115.42

> <NCC_ALOGS>
-2.35

> <PUBCHEM_CID>
2265

$$$$

  SciTegic01311115422D

 18 19  0  0  0  0            999 V2000
   -4.9364    4.9369    0.0000 C   0  0
   -4.9300    3.7369    0.0000 C   0  0
   -3.6267    2.9927    0.0000 C   0  0
   -3.6187    1.4919    0.0000 S   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    4.0872    0.0382    0.0000 N   0  0
    4.8208    1.3475    0.0000 C   0  0
    4.2072    2.3788    0.0000 O   0  0
    6.3215    1.3677    0.0000 O   0  0
    6.9082    2.4146    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 10 16  2  0
 16 17  1  0
 17  8  1  0
 17 18  2  0
 18  5  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589939

> <NCC_ISM>
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1

> <NCC_STRUCTURE_ID>
CPD000036735

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C12H15N3O2S

> <NCC_STRUCTURE_REAL_AMW>
265.3309

> <NCC_PARENT_AMW>
265.3309

> <NCC_PARENT_EMW>
265.0884

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
A-7346

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
A03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170113

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
1.6E-4

> <NCC_ALOGP>
3.23

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
OFF-WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000036735
Albendazole
54965-21-8

> <NCC_SSSR>
2

> <NCC_TPSA>
67.01

> <NCC_ALOGS>
-4.05

> <PUBCHEM_CID>
2082

$$$$

  SciTegic01311115422D

 24 26  0  0  1  0            999 V2000
    1.2311   -3.8686    0.0000 C   0  0
    1.0360   -2.6846    0.0000 O   0  0
    2.1958   -1.7324    0.0000 C   0  0
    3.5858   -2.2562    0.0000 C   0  0
    4.8146   -1.3295    0.0000 C   0  0
    5.9339   -1.7622    0.0000 O   0  0
    4.5325    0.1612    0.0000 C   0  0
    3.1426    0.7051    0.0000 C   0  0  1  0  0  0
    2.9647    1.8918    0.0000 C   0  0
    1.9742   -0.2216    0.0000 C   0  0  2  0  0  0
    1.0878   -1.4303    0.0000 O   0  0
   -0.3022   -0.9669    0.0000 C   0  0
   -0.3022    0.5036    0.0000 C   0  0
    1.0878    0.9468    0.0000 C   0  0
    1.4500    2.0908    0.0000 O   0  0
   -1.6519    1.2490    0.0000 C   0  0
   -1.6743    2.7497    0.0000 O   0  0
   -2.7221    3.3347    0.0000 C   0  0
   -2.9613    0.5036    0.0000 C   0  0
   -2.9613   -0.9669    0.0000 C   0  0
   -4.2709   -1.7002    0.0000 O   0  0
   -5.3024   -1.0870    0.0000 C   0  0
   -1.6519   -1.7324    0.0000 C   0  0
   -1.6597   -2.9324    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10  3  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 12  1  0
 23 24  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589940

> <NCC_ISM>
COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl

> <NCC_STRUCTURE_ID>
CPD000718755

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C17H17ClO6

> <NCC_STRUCTURE_REAL_AMW>
352.7724

> <NCC_PARENT_AMW>
352.7724

> <NCC_PARENT_EMW>
352.0713

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
G-5347

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
B03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170114

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
1.9E-6

> <NCC_ALOGP>
2.70

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000718755
Griseofulvin
126-07-8

> <NCC_SSSR>
3

> <NCC_TPSA>
71.06

> <NCC_ALOGS>
-3.83

> <PUBCHEM_CID>
441140

$$$$

  SciTegic01311115422D

 28 28  0  0  1  0            999 V2000
   12.4135    0.7123    0.0000 C   0  0
   11.2194    0.8311    0.0000 C   0  0
   10.3432   -0.3874    0.0000 C   0  0
    8.8523   -0.2390    0.0000 C   0  0  2  0  0  0
    7.8525   -1.3573    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0  2  0  0  0
    6.6317    0.7404    0.0000 N   0  0
    5.7324    1.5349    0.0000 C   0  0
    8.0978    1.0574    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    5.2024   -2.6932    0.0000 O   0  0
    3.8990   -0.7455    0.0000 N   0  0
    2.6003   -1.4977    0.0000 C   0  0  2  0  0  0
    2.6060   -2.9986    0.0000 C   0  0  1  0  0  0
    1.5689   -3.6022    0.0000 C   0  0
    3.6472   -3.5953    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 O   0  0
    0.0000    1.5000    0.0000 C   0  0  2  0  0  0
    0.0031    3.0008    0.0000 S   0  0
    1.0432    3.5994    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0  2  0  0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -2.7000    0.0000 O   0  0
   15.2129   -0.0020    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9  4  1  0
  6 10  1  1
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 13 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 17  1  0
 26 27  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002589936

> <NCC_ISM>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O.Cl

> <NCC_STRUCTURE_ID>
CPD000059006

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C18H34N2O6S.HCl

> <NCC_STRUCTURE_REAL_AMW>
443.0007

> <NCC_PARENT_AMW>
406.5398

> <NCC_PARENT_EMW>
406.2137

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
P-2143

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
C03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170115

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
8

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
5.9E-2

> <NCC_ALOGP>
0.50

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE FINE CRYSTALS

> <NCC_STRUCTURE_SYNONYMS>
CPD000059006
Lincomycin hydrochloride

> <NCC_SSSR>
2

> <NCC_TPSA>
122.49

> <NCC_ALOGS>
-1.14

> <PUBCHEM_CID>
6419944

$$$$

  SciTegic01311115422D

 14 14  0  0  0  0            999 V2000
    1.4553   -2.0031    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 N   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 S   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.6332   -2.2426    0.0000 N   0  0
   -3.1255   -2.0835    0.0000 C   0  0
   -3.8329   -3.0529    0.0000 O   0  0
   -3.6117   -0.9864    0.0000 C   0  0
    0.0000    2.7742    0.0000 S   0  0
    1.0388    3.3749    0.0000 O   0  0
   -1.0394    3.3739    0.0000 O   0  0
   -0.0006    3.9742    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589943

> <NCC_ISM>
CN1N=C(SC1=NC(=O)C)S(=O)(=O)N

> <NCC_STRUCTURE_ID>
CPD001496938

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C5H8N4O3S2

> <NCC_STRUCTURE_REAL_AMW>
236.2745

> <NCC_PARENT_AMW>
236.2745

> <NCC_PARENT_EMW>
236.0037

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-5641

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
D03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170116

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
7

> <NCC_ALOGP>
0.03

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001496938
Methazolamide
554-57-4

> <NCC_TPSA>
138.87

> <PUBCHEM_CID>
4100

$$$$

  SciTegic01311115422D

 21 20  0  0  0  0            999 V2000
    4.9292   -5.8600    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.8509   -5.8560    0.0000 C   0  0
    3.8889   -6.4578    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    8.9894   -0.6789    0.0000 O   0  0
    8.9894   -1.8789    0.0000 S   0  0
    7.9500   -2.4786    0.0000 O   0  0
   10.0288   -2.4786    0.0000 O   0  0
    8.9894   -3.0789    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  9  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589944

> <NCC_ISM>
CC(C)(C)NCC(O)c1cc(O)cc(O)c1.OS(=O)(=O)O

> <NCC_STRUCTURE_ID>
CPD001496939

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C12H19NO3.H2O4S

> <NCC_STRUCTURE_REAL_AMW>
323.3674

> <NCC_PARENT_AMW>
225.2889

> <NCC_PARENT_EMW>
225.1364

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
T-2528

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
E03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170117

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
4.0E0

> <NCC_ALOGP>
0.55

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001496939
Terbutaline Sulfate
23031-32-5

> <NCC_SSSR>
1

> <NCC_TPSA>
72.72

> <NCC_ALOGS>
-1.59

> <PUBCHEM_CID>
657301

$$$$

  SciTegic01311115422D

 35 36  0  0  1  0            999 V2000
    7.9229    0.3940    0.0000 C   0  0
    7.9112   -0.8059    0.0000 C   0  0  2  0  0  0
    8.9447   -1.4157    0.0000 O   0  0
    6.6039   -1.5432    0.0000 C   0  0  2  0  0  0
    6.5922   -2.7431    0.0000 C   0  0
    5.3200   -0.7861    0.0000 C   0  0  2  0  0  0
    4.5654    0.5102    0.0000 O   0  0
    3.8990   -0.7455    0.0000 C   0  0  1  0  0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0  1  0  0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0  1  0  0  0
   -2.5973    1.5031    0.0000 C   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8912    5.2578    0.0000 C   0  0
   -2.8509    5.8560    0.0000 O   0  0
   -5.1894    6.0109    0.0000 O   0  0
   -5.1873    7.5117    0.0000 C   0  0
   -6.4855    8.2648    0.0000 C   0  0
   -6.4834    9.7656    0.0000 C   0  0
   -7.7816   10.5187    0.0000 C   0  0
   -7.7794   12.0195    0.0000 C   0  0
   -9.0776   12.7726    0.0000 C   0  0
   -9.0755   14.2734    0.0000 C   0  0
  -10.3737   15.0265    0.0000 C   0  0
  -10.3716   16.5273    0.0000 C   0  0
  -11.4096   17.1295    0.0000 O   0  0
   -9.3313   17.1255    0.0000 O   0  0
   -1.5549    3.6021    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0  2  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0  2  0  0  0
    0.0000   -2.7000    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  6  1  0
  8  9  1  6
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 15 31  1  0
 13 32  1  0
 32 33  1  1
 32 34  1  0
 34 10  1  0
 34 35  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002589979

> <NCC_ISM>
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]2CO[C@@H](C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](O)[C@@H]2O

> <NCC_STRUCTURE_ID>
CPD000471888

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C26H44O9

> <NCC_STRUCTURE_REAL_AMW>
500.6326

> <NCC_PARENT_AMW>
500.6326

> <NCC_PARENT_EMW>
500.2985

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
M-9476

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
F03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170118

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
9

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE FINE CRYSTALS

> <NCC_STRUCTURE_SYNONYMS>
CPD000471888
Mupirocin

> <NCC_SSSR>
2

> <NCC_TPSA>
146.05

> <PUBCHEM_CID>
446596

$$$$

  SciTegic01311115422D

 35 39  0  0  1  0            999 V2000
    8.2002   -0.5503    0.0000 C   0  0
    8.4963    0.6126    0.0000 C   0  0
    9.6515    0.9373    0.0000 O   0  0
    7.4215    1.6601    0.0000 O   0  0
    5.9766    1.2540    0.0000 C   0  0
    4.9018    2.3015    0.0000 C   0  0
    5.1979    3.4644    0.0000 O   0  0
    3.4459    1.8993    0.0000 C   0  0  1  0  0  0
    4.5177    2.9847    0.0000 O   0  0
    5.9287    2.7676    0.0000 C   0  0
    7.0507    2.3422    0.0000 C   0  0
    5.7183    3.9490    0.0000 C   0  0
    5.8880    1.5466    0.0000 O   0  0
    4.7755    1.1532    0.0000 C   0  0  2  0  0  0
    4.7755   -0.3256    0.0000 C   0  0
    2.1842   -0.3256    0.0000 C   0  0  1  0  0  0
    0.9632   -1.0039    0.0000 C   0  0  2  0  0  0
    0.9632   -2.5641    0.0000 C   0  0
   -0.3392   -3.3103    0.0000 C   0  0  2  0  0  0
   -0.3419   -4.5103    0.0000 F   0  0
   -1.6280   -2.5641    0.0000 C   0  0
   -2.8219   -3.3103    0.0000 C   0  0
   -4.0972   -2.5641    0.0000 C   0  0
   -5.1381   -3.1611    0.0000 O   0  0
   -4.0972   -1.0039    0.0000 C   0  0
   -2.8219   -0.3256    0.0000 C   0  0
   -1.6280   -1.0039    0.0000 C   0  0  1  0  0  0
   -1.6087    0.1959    0.0000 C   0  0
   -0.3392   -0.3256    0.0000 C   0  0  2  0  0  0
   -0.3626   -1.5254    0.0000 F   0  0
   -0.3392    1.1532    0.0000 C   0  0  1  0  0  0
   -1.3774    1.7549    0.0000 O   0  0
    0.9632    1.8993    0.0000 C   0  0
    2.1842    1.1532    0.0000 C   0  0  2  0  0  0
    2.1929    2.3531    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 14 13  1  6
 14  8  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 21  1  0
 27 28  1  1
 27 29  1  0
 29 17  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 16  1  0
 34  8  1  0
 34 35  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002589945

> <NCC_ISM>
CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C

> <NCC_STRUCTURE_ID>
CPD000058331

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C26H32F2O7

> <NCC_STRUCTURE_REAL_AMW>
494.5347

> <NCC_PARENT_AMW>
494.5347

> <NCC_PARENT_EMW>
494.2116

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-8887

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
G03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170119

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
5.4E-6

> <NCC_ALOGP>
2.93

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE CRYSTALLINE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058331
FLUOCINOLONE ACETONIDE 21-ACETATE

> <NCC_SSSR>
5

> <NCC_TPSA>
99.13

> <NCC_ALOGS>
-4.47

> <PUBCHEM_CID>
9642

$$$$

  SciTegic01311115422D

 27 28  0  0  1  0            999 V2000
   -2.3263    3.6026    0.0000 O   0  0
   -1.2896    2.9981    0.0000 C   0  0  2  0  0  0
    0.0131    3.7434    0.0000 C   0  0  1  0  0  0
    1.3103    2.9901    0.0000 C   0  0
    2.6113    3.7367    0.0000 C   0  0
    2.6152    5.2367    0.0000 C   0  0
    1.3181    5.9901    0.0000 C   0  0
    0.0171    5.2434    0.0000 N   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964   -2.9981    0.0000 C   0  0
    0.2576   -3.5988    0.0000 F   0  0
    2.3358   -3.5978    0.0000 F   0  0
    1.2970   -4.1981    0.0000 F   0  0
   -3.9106   -1.4992    0.0000 C   0  0
   -4.9503   -0.9000    0.0000 F   0  0
   -3.9101   -2.6992    0.0000 F   0  0
   -4.9495   -2.0999    0.0000 F   0  0
    5.1152    0.7456    0.0000 Cl  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 18 13  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 11 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002699894

> <NCC_ISM>
O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F.Cl

> <NCC_STRUCTURE_ID>
CPD000875233

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C17H16F6N2O.HCl

> <NCC_STRUCTURE_REAL_AMW>
414.7794

> <NCC_PARENT_AMW>
378.3185

> <NCC_PARENT_EMW>
378.1166

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3011

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
H03

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170120

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
3.9E-1

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000875233
Mefloquine hydrochloride
51773-92-3

> <NCC_SSSR>
3

> <NCC_TPSA>
45.15

> <PUBCHEM_CID>
65329

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
    6.9313   -0.7443    0.0000 O   0  0
    6.4430   -1.8405    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.6873   -4.3927    0.0000 O   0  0
    1.2990   -0.7500    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 F   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  9  1  0
 16 17  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002589947

> <NCC_ISM>
OCC1OC(CC1O)n2cc(F)c(=O)[nH]c2=O

> <NCC_STRUCTURE_ID>
CPD001496941

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C9H11FN2O5

> <NCC_STRUCTURE_REAL_AMW>
246.1958

> <NCC_PARENT_AMW>
246.1958

> <NCC_PARENT_EMW>
246.0651

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
F-5003

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
A04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170121

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
4.5E-1

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE CRYSTALLINE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001496941
Floxuridine
50-91-9

> <NCC_SSSR>
2

> <NCC_TPSA>
104.55

> <PUBCHEM_CID>
3363

$$$$

  SciTegic01311115422D

 33 34  0  0  0  0            999 V2000
   -6.5120    9.4483    0.0000 O   0  0
   -6.5096    8.2483    0.0000 C   0  0
   -5.2087    7.4998    0.0000 C   0  0
   -5.2057    5.9989    0.0000 N   0  0
   -3.9048    5.2504    0.0000 C   0  0
   -3.9017    3.7496    0.0000 C   0  0
   -2.6009    3.0010    0.0000 N   0  0
   -2.5978    1.5002    0.0000 C   0  0
   -3.8968    0.7501    0.0000 C   0  0
   -3.8968   -0.7501    0.0000 C   0  0
   -2.5978   -1.5002    0.0000 C   0  0
   -2.6009   -3.0010    0.0000 N   0  0
   -3.9017   -3.7496    0.0000 C   0  0
   -3.9048   -5.2504    0.0000 C   0  0
   -5.2057   -5.9989    0.0000 N   0  0
   -5.2087   -7.4998    0.0000 C   0  0
   -6.5096   -8.2483    0.0000 C   0  0
   -6.5120   -9.4483    0.0000 O   0  0
   -1.2989   -0.7501    0.0000 C   0  0
    0.0000   -1.5002    0.0000 C   0  0
    0.0037   -2.7002    0.0000 O   0  0
    1.2806   -0.7501    0.0000 C   0  0
    2.5978   -1.5002    0.0000 C   0  0
    2.6015   -2.7002    0.0000 O   0  0
    3.8968   -0.7501    0.0000 C   0  0
    3.8968    0.7501    0.0000 C   0  0
    2.5978    1.5002    0.0000 C   0  0
    2.6015    2.7002    0.0000 O   0  0
    1.2806    0.7501    0.0000 C   0  0
    0.0000    1.5002    0.0000 C   0  0
    0.0037    2.7002    0.0000 O   0  0
   -1.2989    0.7501    0.0000 C   0  0
    6.3968    0.0000    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  8  1  0
 32 19  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002699896

> <NCC_ISM>
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12.Cl

> <NCC_STRUCTURE_ID>
CPD001563707

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C22H28N4O6.HCl

> <NCC_STRUCTURE_REAL_AMW>
480.9501

> <NCC_PARENT_AMW>
444.4892

> <NCC_PARENT_EMW>
444.2008

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3013

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
B04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170122

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
8

> <NCC_NUM_HACCEPTORS>
10

> <NCC_NUM_ROTATABLEBONDS>
6

> <NCC_WATER_SOLUBILITY>
1.8E-4

> <NCC_ALOGP>
0.91

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
BLACK-BLUE CRYSTALLINE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001563707
MITOXANTRONE
70476-82-3

> <NCC_SSSR>
3

> <NCC_TPSA>
163.18

> <NCC_ALOGS>
-2.78

> <PUBCHEM_CID>
5458171

$$$$

  SciTegic01311115422D

 35 35  0  0  1  0            999 V2000
    8.8332   -3.6238    0.0000 C   0  0
    7.7959   -3.0206    0.0000 C   0  0
    6.4933   -3.7660    0.0000 O   0  0
    5.1959   -3.0115    0.0000 C   0  0
    5.2001   -1.8115    0.0000 O   0  0
    3.8933   -3.7570    0.0000 C   0  0  1  0  0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    5.1894   -6.0109    0.0000 C   0  0  1  0  0  0
    6.2297   -5.4127    0.0000 C   0  0
    5.1873   -7.5117    0.0000 C   0  0
    4.1470   -8.1099    0.0000 O   0  0
    6.4855   -8.2648    0.0000 N   0  0
    7.8369   -7.6438    0.0000 C   0  0
    8.8406   -8.7585    0.0000 C   0  0
    8.0906  -10.0575    0.0000 C   0  0
    6.6233   -9.7456    0.0000 C   0  0  1  0  0  0
    5.5002  -10.7372    0.0000 C   0  0
    4.3624  -10.3560    0.0000 O   0  0
    5.7386  -11.9133    0.0000 O   0  0
   12.8933   -3.7790    0.0000 O   0  0
   12.8933   -4.9790    0.0000 C   0  0
   11.8538   -5.5787    0.0000 O   0  0
   14.1932   -5.7290    0.0000 C   0  0
   15.4932   -4.9790    0.0000 C   0  0
   15.4947   -3.4782    0.0000 C   0  0
   16.5341   -2.8785    0.0000 O   0  0
   14.4558   -2.8775    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 24 25  1  1
 25 26  2  0
 25 27  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002699897

> <NCC_ISM>
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O.OC(=O)/C=C\C(=O)O

> <NCC_STRUCTURE_ID>
CPD001906784

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C20H28N2O5.C4H4O4

> <NCC_STRUCTURE_REAL_AMW>
492.5187

> <NCC_PARENT_AMW>
376.4467

> <NCC_PARENT_EMW>
376.1998

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3014

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
C04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170123

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_ALOGP>
-0.54

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001906784
ENALAPRIL MALEATE

> <NCC_TPSA>
95.94

> <PUBCHEM_CID>
6435926

$$$$

  SciTegic01311115422D

 31 35  0  0  1  0            999 V2000
    7.8241    5.9295    0.0000 C   0  0
    6.8837    5.1840    0.0000 C   0  0
    7.1021    3.6992    0.0000 C   0  0
    5.9287    2.7676    0.0000 C   0  0
    5.8880    1.5466    0.0000 O   0  0
    4.7755    1.1532    0.0000 C   0  0  2  0  0  0
    4.7755   -0.3256    0.0000 C   0  0
    2.1842   -0.3256    0.0000 C   0  0  1  0  0  0
    0.9632   -1.0039    0.0000 C   0  0  2  0  0  0
    0.9632   -2.5641    0.0000 C   0  0
   -0.3392   -3.3103    0.0000 C   0  0
   -1.6280   -2.5641    0.0000 C   0  0
   -2.8219   -3.3103    0.0000 C   0  0
   -4.0972   -2.5641    0.0000 C   0  0
   -5.1381   -3.1611    0.0000 O   0  0
   -4.0972   -1.0039    0.0000 C   0  0
   -2.8219   -0.3256    0.0000 C   0  0
   -1.6280   -1.0039    0.0000 C   0  0  1  0  0  0
   -1.6087    0.1959    0.0000 C   0  0
   -0.3392   -0.3256    0.0000 C   0  0  1  0  0  0
   -0.3392    1.1532    0.0000 C   0  0  1  0  0  0
   -1.3774    1.7549    0.0000 O   0  0
    0.9632    1.8993    0.0000 C   0  0
    2.1842    1.1532    0.0000 C   0  0  1  0  0  0
    2.1929    2.3531    0.0000 C   0  0
    3.4459    1.8993    0.0000 C   0  0  2  0  0  0
    4.5177    2.9847    0.0000 O   0  0
    2.3830    2.9437    0.0000 C   0  0
    2.6800    4.1064    0.0000 O   0  0
    0.9379    2.5387    0.0000 C   0  0
    0.0792    3.3769    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 12  1  0
 18 19  1  1
 20 18  1  1
 20  9  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24  8  1  0
 24 25  1  1
 24 26  1  0
 26  6  1  0
 26 27  1  0
 27  4  1  0
 26 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002699898

> <NCC_ISM>
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <NCC_STRUCTURE_ID>
CPD000058337

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C25H34O6

> <NCC_STRUCTURE_REAL_AMW>
430.5434

> <NCC_PARENT_AMW>
430.5434

> <NCC_PARENT_EMW>
430.2355

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3015

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
D04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170124

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
3.5E-5

> <NCC_ALOGP>
2.42

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058337
BUDESONIDE
51333-22-3

> <NCC_SSSR>
5

> <NCC_TPSA>
93.06

> <NCC_ALOGS>
-3.98

> <PUBCHEM_CID>
5281004

$$$$

  SciTegic01311115422D

 30 32  0  0  1  0            999 V2000
    6.1832    1.8251    0.0000 C   0  0
    6.1989    3.0250    0.0000 C   0  0
    4.9095    3.7931    0.0000 O   0  0
    4.9292    5.2938    0.0000 C   0  0
    5.9763    5.8799    0.0000 O   0  0
    3.6398    6.0620    0.0000 C   0  0  2  0  0  0
    3.6578    7.5627    0.0000 C   0  0
    4.9660    8.2984    0.0000 C   0  0
    4.9839    9.7991    0.0000 C   0  0
    6.2903   10.5362    0.0000 C   0  0
    6.3052   12.0361    0.0000 C   0  0
    5.0137   12.7990    0.0000 C   0  0
    3.7073   12.0620    0.0000 C   0  0
    3.6924   10.5620    0.0000 C   0  0
    2.3316    5.3264    0.0000 N   0  0
    2.3137    3.8257    0.0000 C   0  0  1  0  0  0
    3.3458    3.2136    0.0000 C   0  0
    1.0055    3.0900    0.0000 C   0  0
   -0.0267    3.7021    0.0000 O   0  0
    0.9876    1.5922    0.0000 N   0  0
    2.1968    0.6852    0.0000 C   0  0  1  0  0  0
    1.7333   -0.7256    0.0000 C   0  0
    0.2217   -0.7054    0.0000 C   0  0  2  0  0  0
   -0.9876   -1.5720    0.0000 C   0  0
   -2.1968   -0.7054    0.0000 C   0  0
   -1.7333    0.7457    0.0000 C   0  0
   -0.2419    0.7054    0.0000 C   0  0  2  0  0  0
    3.6269    1.1328    0.0000 C   0  0
    3.8900    2.3036    0.0000 O   0  0
    4.5095    0.3198    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 23  1  0
 27 20  1  0
 21 28  1  6
 28 29  2  0
 28 30  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002699899

> <NCC_ISM>
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@@H](C[C@@H]3CCC[C@@H]32)C(=O)O

> <NCC_STRUCTURE_ID>
CPD000466386

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C23H32N2O5

> <NCC_STRUCTURE_REAL_AMW>
416.5194

> <NCC_PARENT_AMW>
416.5194

> <NCC_PARENT_EMW>
416.2311

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3016

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
E04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170125

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
6

> <NCC_WATER_SOLUBILITY>
1.1E-3

> <NCC_ALOGP>
0.83

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000466386
RAMIPRIL

> <NCC_SSSR>
3

> <NCC_TPSA>
95.94

> <NCC_ALOGS>
-4.03

> <PUBCHEM_CID>
5362129

$$$$

  SciTegic01311115422D

 30 33  0  0  1  0            999 V2000
   -0.4094   -3.7549    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0  1  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0  1  0  0  0
    2.0440    0.3467    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  2  0  0  0
    2.2469    3.1060    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    7.1993    3.2675    0.0000 O   0  0
    8.5033    2.5246    0.0000 C   0  0
    9.5395    3.1300    0.0000 O   0  0
    8.5099    1.3246    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  2  0  0  0
    1.0061    1.1862    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0  2  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
   -0.4380    0.3285    0.0000 C   0  0  2  0  0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6930    0.8167    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  8 17  1  0
 17  5  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  1
 22 20  1  1
 22  4  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30  2  1  0
 30 23  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002699893

> <NCC_ISM>
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14

> <NCC_STRUCTURE_ID>
CPD000718757

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C24H32O6

> <NCC_STRUCTURE_REAL_AMW>
416.5164

> <NCC_PARENT_AMW>
416.5164

> <NCC_PARENT_EMW>
416.2198

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3010

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
F04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170126

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.2E-5

> <NCC_ALOGP>
2.53

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000718757
DEPO-MEDROL

> <NCC_SSSR>
4

> <NCC_TPSA>
100.90

> <NCC_ALOGS>
-4.34

> <PUBCHEM_CID>
5877

$$$$

  SciTegic01311115422D

 13 12  0  0  0  0            999 V2000
    3.6331   -3.6060    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
    6.3982   -1.1283    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002699901

> <NCC_ISM>
NCC(O)c1ccc(O)c(O)c1.Cl

> <NCC_STRUCTURE_ID>
CPD000058383

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C8H11NO3.HCl

> <NCC_STRUCTURE_REAL_AMW>
205.6418

> <NCC_PARENT_AMW>
169.1809

> <NCC_PARENT_EMW>
169.0738

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3018

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
G04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170127

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
5.9E0

> <NCC_ALOGP>
-1.40

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000058383
(+/-)-NOREPINEPHRINE HYDROCHLORIDE

> <NCC_SSSR>
1

> <NCC_TPSA>
86.71

> <NCC_ALOGS>
-1.13

> <PUBCHEM_CID>
5923

$$$$

  SciTegic01311115422D

 36 41  0  0  0  0            999 V2000
    6.3564   -1.2572    0.0000 C   0  0
    6.6325   -0.0894    0.0000 C   0  0
    7.7821    0.2550    0.0000 O   0  0
    5.5400    0.9397    0.0000 O   0  0
    4.1023    0.5090    0.0000 C   0  0
    3.0098    1.5380    0.0000 C   0  0
    3.2860    2.7058    0.0000 O   0  0
    1.5600    1.1000    0.0000 C   0  0
    2.7900    3.2900    0.0000 O   0  0
    4.0500    2.5900    0.0000 C   0  0
    4.0500    3.8800    0.0000 C   0  0
    6.3000    3.8800    0.0000 C   0  0
    6.3000    2.5900    0.0000 C   0  0
    5.1700    1.9400    0.0000 C   0  0
    4.0700    1.1300    0.0000 O   0  0
    2.8300    0.3900    0.0000 C   0  0
    2.8500   -1.0500    0.0000 C   0  0
    0.3300   -1.0800    0.0000 C   0  0
   -0.8900   -1.8200    0.0000 C   0  0
   -0.8700   -3.2500    0.0000 C   0  0
   -2.1200   -3.9900    0.0000 C   0  0
   -3.3800   -3.2800    0.0000 C   0  0
   -4.6300   -4.0100    0.0000 C   0  0
   -5.8900   -3.3100    0.0000 C   0  0
   -6.9221   -3.9221    0.0000 O   0  0
   -5.9000   -1.8600    0.0000 C   0  0
   -4.6600   -1.1200    0.0000 C   0  0
   -3.4000   -1.8400    0.0000 C   0  0
   -3.4149   -0.6401    0.0000 C   0  0
   -2.1600   -1.0900    0.0000 C   0  0
   -2.1436   -2.2899    0.0000 F   0  0
   -2.1700    0.3400    0.0000 C   0  0
   -3.2138    0.9319    0.0000 O   0  0
   -0.9300    1.0700    0.0000 C   0  0
    0.3100    0.3700    0.0000 C   0  0
    0.3012    1.5700    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 10 15  1  0
 15 16  1  0
 16  8  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  3
 27 28  1  0
 28 22  1  0
 28 29  1  0
 28 30  1  0
 30 19  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 18  1  0
 35  8  1  0
 35 36  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002699903

> <NCC_ISM>
CC(=O)OCC(=O)C12OC3(CCCC3)OC2CC4C5CCC6=CC(=O)C=CC6(C)C5(F)C(O)CC41C

> <NCC_STRUCTURE_ID>
CPD001491664

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C28H35FO7

> <NCC_STRUCTURE_REAL_AMW>
502.5727

> <NCC_PARENT_AMW>
502.5727

> <NCC_PARENT_EMW>
502.2366

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3020

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
H04

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170128

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
7

> <NCC_ALOGP>
2.47

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001491664
AMCINONIDE
51022-69-6

> <NCC_TPSA>
99.13

> <PUBCHEM_CID>
2133

$$$$

  SciTegic01311115422D

 42 43  0  0  0  0            999 V2000
    5.1877   -7.2109    0.0000 C   0  0
    5.1894   -6.0109    0.0000 C   0  0
    3.8912   -5.2578    0.0000 N   0  0
    2.5886   -6.0033    0.0000 C   0  0
    1.5513   -5.4000    0.0000 C   0  0
    3.8933   -3.7570    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
   -2.6044    2.9986    0.0000 C   0  0
   -1.5666    3.6010    0.0000 Cl  0  0
   -3.9057    3.7463    0.0000 C   0  0
   -3.9119    5.2463    0.0000 C   0  0
   -5.2140    5.9910    0.0000 C   0  0
   -6.5100    5.2357    0.0000 C   0  0
   -6.5038    3.7357    0.0000 C   0  0
   -5.2017    2.9910    0.0000 C   0  0
   -3.8982    0.7443    0.0000 C   0  0
   -5.2002    1.4894    0.0000 C   0  0
   -6.4964    0.7345    0.0000 C   0  0
   -6.4908   -0.7655    0.0000 C   0  0
   -5.1890   -1.5106    0.0000 C   0  0
   -3.8928   -0.7558    0.0000 C   0  0
    8.9894   -0.3154    0.0000 O   0  0
    8.9894   -1.5154    0.0000 C   0  0
    7.9500   -2.1151    0.0000 O   0  0
   10.2894   -2.2654    0.0000 C   0  0
   11.5894   -1.5154    0.0000 C   0  0
   12.6282   -2.1161    0.0000 O   0  0
   11.5908   -0.0146    0.0000 C   0  0
   12.8908    0.7354    0.0000 C   0  0
   12.8919    1.9354    0.0000 O   0  0
   13.9296    0.1348    0.0000 O   0  0
   11.5906   -3.0454    0.0000 C   0  0
   12.6299   -3.6452    0.0000 O   0  0
   10.7248   -3.5458    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 34 40  1  0
 40 41  2  0
 40 42  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002699904

> <NCC_ISM>
CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3.OC(=O)CC(O)(CC(=O)O)C(=O)O

> <NCC_STRUCTURE_ID>
CPD001317855

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C26H28ClNO.C6H8O7

> <NCC_STRUCTURE_REAL_AMW>
598.0842

> <NCC_PARENT_AMW>
405.9602

> <NCC_PARENT_EMW>
405.1859

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3021

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
A05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170129

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_ALOGP>
6.48

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001317855
Clomid
50-41-9

> <NCC_TPSA>
12.47

> <PUBCHEM_CID>
60974

$$$$

  SciTegic01311115422D

 22 23  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
   -5.2003    1.4932    0.0000 C   0  0
   -6.5517    0.8722    0.0000 N   0  0
   -7.5554    1.9869    0.0000 C   0  0
   -6.8054    3.2859    0.0000 C   0  0
   -5.3382    2.9741    0.0000 N   0  0
   -2.6030    2.9985    0.0000 C   0  0
   -3.9023    3.7481    0.0000 C   0  0
   -3.9029    5.2481    0.0000 C   0  0
   -2.6041    5.9986    0.0000 C   0  0
   -2.6046    7.1986    0.0000 O   0  0
   -1.3048    5.2491    0.0000 C   0  0
   -1.3042    3.7491    0.0000 C   0  0
    5.0987    2.9995    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM003107541

> <NCC_ISM>
Cc1ccc(cc1)N(CC2=NCCN2)c3ccc(O)cc3.Cl

> <NCC_STRUCTURE_ID>
CPD001819784

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C17H19N3O.HCl

> <NCC_STRUCTURE_REAL_AMW>
317.8131

> <NCC_PARENT_AMW>
281.3522

> <NCC_PARENT_EMW>
281.1528

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3036

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
B05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170130

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
4

> <NCC_ALOGP>
2.97

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
WHITE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD001819784
PHENTOLAMINE HCL
73-05-2

> <NCC_TPSA>
47.86

> <PUBCHEM_CID>
66147

$$$$

  SciTegic01311115422D

 20 22  0  0  1  0            999 V2000
   -0.9991    2.7132    0.0000 N   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 N   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -3.3560   -1.3452    0.0000 F   0  0
   -1.0028   -1.5132    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
    2.1852   -2.6281    0.0000 C   0  0  2  0  0  0
    1.2071   -3.7498    0.0000 O   0  0
    1.9971   -5.0249    0.0000 C   0  0  2  0  0  0
    1.4277   -6.4107    0.0000 C   0  0
    0.2385   -6.5715    0.0000 O   0  0
    3.4539   -4.6676    0.0000 C   0  0  1  0  0  0
    4.3702   -5.4425    0.0000 O   0  0
    3.5643   -3.1717    0.0000 C   0  0  2  0  0  0
    4.5805   -2.5334    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
 12  8  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 19 12  1  0
 19 20  1  1
M  END
> <NCC_SAMPLE_ID>
SAM002548956

> <NCC_ISM>
Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O

> <NCC_STRUCTURE_ID>
CPD000058874

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C10H12FN5O4

> <NCC_STRUCTURE_REAL_AMW>
285.2355

> <NCC_PARENT_AMW>
285.2355

> <NCC_PARENT_EMW>
285.0873

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
207682234

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
C05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170131

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
6.6E-4

> <NCC_ALOGP>
-0.62

> <NCC_STRUCTURE_SYNONYMS>
CPD000058874
FLUDARABINE

> <NCC_SSSR>
3

> <NCC_TPSA>
139.54

> <NCC_ALOGS>
-1.37

> <PUBCHEM_CID>
657237

$$$$

  SciTegic01311115422D

 21 24  0  0  0  0            999 V2000
    2.0413    2.9885    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0
    0.8030    2.5185    0.0000 C   0  0
   -0.4562    1.7885    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0
    0.8030   -0.3650    0.0000 C   0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0
   -1.6930    0.8167    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0
    4.5625    0.3285    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0
    3.2968    3.7367    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
 15  9  1  0
 15 16  1  0
  6 17  1  0
 17  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548950

> <NCC_ISM>
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O

> <NCC_STRUCTURE_ID>
CPD000109709

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C19H28O2

> <NCC_STRUCTURE_REAL_AMW>
288.4318

> <NCC_PARENT_AMW>
288.4318

> <NCC_PARENT_EMW>
288.2089

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
39091613

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
D05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170132

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
4.4E-5

> <NCC_ALOGP>
6.76

> <NCC_STRUCTURE_SYNONYMS>
CPD000109709
Testosterone

> <NCC_SSSR>
4

> <NCC_TPSA>
37.30

> <NCC_ALOGS>
-5.73

> <PUBCHEM_CID>
5408

$$$$

  SciTegic01311115422D

 22 22  0  0  0  0            999 V2000
    5.2024   -2.6932    0.0000 C   0  0
    5.2003   -1.4932    0.0000 C   0  0
    6.4990   -0.7409    0.0000 C   0  0
    7.8003   -1.4887    0.0000 C   0  0
    9.0990   -0.7364    0.0000 C   0  0
   10.4003   -1.4841    0.0000 C   0  0
   11.6990   -0.7319    0.0000 C   0  0
   11.6978    0.7689    0.0000 C   0  0
   12.7361    1.3704    0.0000 O   0  0
   10.6579    1.3678    0.0000 O   0  0
   10.4024   -2.6841    0.0000 C   0  0
    3.8990   -0.7455    0.0000 C   0  0
    2.6003   -1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    2.3383    1.3500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    1.0531   -2.0753    0.0000 C   0  0
   -1.0530   -2.0754    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 14  1  0
 20 21  1  0
 20 22  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548955

> <NCC_ISM>
C/C(=C\C=C\C(=C/C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C

> <NCC_STRUCTURE_ID>
CPD000471891

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C20H28O2

> <NCC_STRUCTURE_REAL_AMW>
300.4428

> <NCC_PARENT_AMW>
300.4428

> <NCC_PARENT_EMW>
300.2089

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
207689613

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
E05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170133

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
5

> <NCC_WATER_SOLUBILITY>
6.7E-4

> <NCC_ALOGP>
5.66

> <NCC_STRUCTURE_SYNONYMS>
CPD000471891
Isotretinoin

> <NCC_SSSR>
1

> <NCC_TPSA>
37.30

> <NCC_ALOGS>
-4.80

> <PUBCHEM_CID>
5282379

$$$$

  SciTegic01311115422D

  7  7  0  0  0  0            999 V2000
    1.4553   -2.0031    0.0000 C   0  0
    0.7500   -1.0323    0.0000 N   0  0
    1.2135    0.3943    0.0000 C   0  0
    0.0000    1.2760    0.0000 C   0  0
   -1.2135    0.3943    0.0000 N   0  0
   -0.7500   -1.0323    0.0000 C   0  0
   -1.4553   -2.0031    0.0000 S   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  6  7  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548951

> <NCC_ISM>
Cn1ccnc1S

> <NCC_STRUCTURE_ID>
CPD000058376

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C4H6N2S

> <NCC_STRUCTURE_REAL_AMW>
114.1654

> <NCC_PARENT_AMW>
114.1654

> <NCC_PARENT_EMW>
114.0251

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
39532476

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
F05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170134

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
1.3E0

> <NCC_ALOGP>
0.50

> <NCC_STRUCTURE_SYNONYMS>
CPD000058376
Methimazole
60-56-0

> <NCC_SSSR>
1

> <NCC_TPSA>
17.82

> <NCC_ALOGS>
-2.08

> <PUBCHEM_CID>
1349907

$$$$

  SciTegic01311115422D

 14 15  0  0  0  0            999 V2000
    4.4530   -2.0330    0.0000 N   0  0
    3.6552   -2.9294    0.0000 S   0  0
    4.0330   -4.0684    0.0000 O   0  0
    4.8305   -3.1719    0.0000 O   0  0
    2.1855   -2.6254    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 N   0  0
    1.7138    1.2033    0.0000 O   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548957

> <NCC_ISM>
NS(=O)(=O)Cc1noc2ccccc12

> <NCC_STRUCTURE_ID>
CPD000596519

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C8H8N2O3S

> <NCC_STRUCTURE_REAL_AMW>
212.2236

> <NCC_PARENT_AMW>
212.2236

> <NCC_PARENT_EMW>
212.0255

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
140614987

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
G05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170135

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.1E-2

> <NCC_STRUCTURE_SYNONYMS>
CPD000596519
Zonisamide

> <NCC_SSSR>
2

> <NCC_TPSA>
86.19

> <PUBCHEM_CID>
5734

$$$$

  SciTegic01311115422D

 17 19  0  0  0  0            999 V2000
   -1.2928    2.6973    0.0000 Br  0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -3.9122    1.4966    0.0000 N   0  0
   -5.2109    0.7445    0.0000 C   0  0
   -6.5644    1.3610    0.0000 N   0  0
   -7.5644    0.2430    0.0000 C   0  0
   -6.8101   -1.0536    0.0000 C   0  0
   -5.3439   -0.7368    0.0000 N   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17 12  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548958

> <NCC_ISM>
Brc1c(NC2=NCCN2)ccc3nccnc13

> <NCC_STRUCTURE_ID>
CPD000058355

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C11H10BrN5

> <NCC_STRUCTURE_REAL_AMW>
292.1385

> <NCC_PARENT_AMW>
292.1385

> <NCC_PARENT_EMW>
291.0119

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
140625281

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
H05

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170136

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
5.0E-3

> <NCC_ALOGP>
1.30

> <NCC_STRUCTURE_SYNONYMS>
CPD000058355
Brimonidine

> <NCC_SSSR>
3

> <NCC_TPSA>
62.20

> <NCC_ALOGS>
-3.28

> <PUBCHEM_CID>
2435

$$$$

  SciTegic01311115422D

 22 24  0  0  0  0            999 V2000
    6.9616   -2.2794    0.0000 C   0  0
    6.3513   -1.2462    0.0000 O   0  0
    4.8506   -1.2602    0.0000 C   0  0
    4.2606   -2.3052    0.0000 O   0  0
    4.0872    0.0320    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
   -3.6217    1.4865    0.0000 C   0  0
   -3.6319    2.6865    0.0000 O   0  0
   -4.9153    0.7255    0.0000 C   0  0
   -6.2219    1.4621    0.0000 C   0  0
   -7.5133    0.6990    0.0000 C   0  0
   -7.4980   -0.8010    0.0000 C   0  0
   -6.1914   -1.5377    0.0000 C   0  0
   -4.9001   -0.7745    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14  6  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548959

> <NCC_ISM>
COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3

> <NCC_STRUCTURE_ID>
CPD000036734

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C16H13N3O3

> <NCC_STRUCTURE_REAL_AMW>
295.2983

> <NCC_PARENT_AMW>
295.2983

> <NCC_PARENT_EMW>
295.0956

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
198900898

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
A06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170137

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
6

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
6.5E-5

> <NCC_ALOGP>
2.93

> <NCC_STRUCTURE_SYNONYMS>
CPD000036734
Mebendazole
31431-39-7

> <NCC_SSSR>
3

> <NCC_TPSA>
84.08

> <NCC_ALOGS>
-3.87

> <PUBCHEM_CID>
4030

$$$$

  SciTegic01311115422D

 29 31  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 N   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -2.5775   -7.5047    0.0000 C   0  0
   -1.2739   -8.2485    0.0000 C   0  0
    0.0229   -7.4945    0.0000 C   0  0
    1.3242   -8.2405    0.0000 C   0  0
    1.3289   -9.7405    0.0000 C   0  0
    0.0322  -10.4945    0.0000 C   0  0
   -1.2692   -9.7485    0.0000 C   0  0
   -3.8738   -8.2610    0.0000 C   0  0
   -5.1778   -7.5196    0.0000 C   0  0
   -6.4719   -8.2780    0.0000 C   0  0
   -6.4621   -9.7780    0.0000 C   0  0
   -7.4974  -10.3848    0.0000 Cl  0  0
   -5.1582  -10.5195    0.0000 C   0  0
   -3.8641   -9.7610    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    5.0987   -4.5184    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
  6 28  2  0
 28  2  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548969

> <NCC_ISM>
Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1.Cl

> <NCC_STRUCTURE_ID>
CPD000058736

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C25H27ClN2.2HCl

> <NCC_STRUCTURE_REAL_AMW>
463.8792

> <NCC_PARENT_AMW>
390.9574

> <NCC_PARENT_EMW>
390.1862

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
36991575

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
B06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170138

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
4.4E-6

> <NCC_ALOGP>
5.59

> <NCC_STRUCTURE_SYNONYMS>
CPD000058736
Duremesin

> <NCC_SSSR>
4

> <NCC_TPSA>
6.48

> <NCC_ALOGS>
-5.60

> <PUBCHEM_CID>
92303

$$$$

  SciTegic01311115422D

 32 32  0  0  0  0            999 V2000
    3.8916   -4.9570    0.0000 F   0  0
    3.8933   -3.7570    0.0000 C   0  0
    4.9336   -3.1588    0.0000 F   0  0
    4.9316   -4.3586    0.0000 F   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.5973    1.5031    0.0000 O   0  0
   -2.5951    3.0039    0.0000 C   0  0
   -3.8933    3.7570    0.0000 C   0  0
   -3.8916    4.9570    0.0000 F   0  0
   -4.9336    3.1588    0.0000 F   0  0
   -4.9316    4.3586    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 C   0  0
   -3.6375   -0.9049    0.0000 O   0  0
   -2.5951   -3.0039    0.0000 N   0  0
   -3.8933   -3.7570    0.0000 C   0  0
   -3.8912   -5.2578    0.0000 C   0  0
   -5.1876   -6.0124    0.0000 C   0  0
   -5.1824   -7.5124    0.0000 C   0  0
   -3.8808   -8.2579    0.0000 C   0  0
   -2.5843   -7.5034    0.0000 C   0  0
   -2.5895   -6.0034    0.0000 N   0  0
    8.9943   -0.6754    0.0000 C   0  0
    8.9943   -1.8754    0.0000 C   0  0
    7.9549   -2.4751    0.0000 O   0  0
   10.0337   -2.4751    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 23  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548968

> <NCC_ISM>
FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2.CC(=O)O

> <NCC_STRUCTURE_ID>
CPD000058451

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C17H20F6N2O3.C2H4O2

> <NCC_STRUCTURE_REAL_AMW>
474.4013

> <NCC_PARENT_AMW>
414.3493

> <NCC_PARENT_EMW>
414.1378

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392055

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
C06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170139

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
6

> <NCC_WATER_SOLUBILITY>
5.9E-3

> <NCC_ALOGP>
2.98

> <NCC_STRUCTURE_SYNONYMS>
CPD000058451
Flecainide Acetate

> <NCC_SSSR>
2

> <NCC_TPSA>
59.59

> <NCC_ALOGS>
-4.14

> <PUBCHEM_CID>
41022

$$$$

  SciTegic01311115422D

 20 21  0  0  0  0            999 V2000
    6.1116   -1.1570    0.0000 O   0  0
    4.9183   -1.0302    0.0000 C   0  0
    3.9134   -2.1439    0.0000 N   0  0
    2.5987   -1.5006    0.0000 C   0  0
    2.7022   -0.0406    0.0000 C   0  0
    1.9481    0.6162    0.0000 O   0  0
    4.1697    0.2696    0.0000 N   0  5
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    2.5956   -3.0018    0.0000 C   0  0
    3.8931   -3.7545    0.0000 C   0  0
    3.8899   -5.2545    0.0000 C   0  0
    2.5893   -6.0018    0.0000 C   0  0
    1.2919   -5.2491    0.0000 C   0  0
    1.2950   -3.7491    0.0000 C   0  0
    8.9107   -2.2509    0.0000 Na  0  3
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  CHG  2   7  -1  20   1
M  END
> <NCC_SAMPLE_ID>
SAM002548966

> <NCC_ISM>
O=C1NC(C(=O)[N-]1)(c2ccccc2)c3ccccc3.[Na+]

> <NCC_STRUCTURE_ID>
CPD000146393

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C15H11N2O2.Na+

> <NCC_STRUCTURE_REAL_AMW>
274.2550

> <NCC_PARENT_AMW>
251.2652

> <NCC_PARENT_EMW>
251.0820

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
207699420

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
D06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170140

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
3.9E-4

> <NCC_ALOGP>
2.26

> <NCC_STRUCTURE_SYNONYMS>
CPD000146393
Dilantin

> <NCC_SSSR>
3

> <NCC_TPSA>
60.27

> <NCC_ALOGS>
-3.54

> <PUBCHEM_CID>
657302

$$$$

  SciTegic01311115422D

 11  9  0  0  0  0            999 V2000
    1.3000    1.9500    0.0000 C   0  0
    1.3000    0.7500    0.0000 C   0  0
    0.2606    0.1503    0.0000 O   0  0
    2.6000    0.0000    0.0000 O   0  0
    3.9000    0.7500    0.0000 C   0  0
    5.2000    0.0000    0.0000 C   0  0
    6.5000    0.7500    0.0000 N   0  3
    7.5394    0.1503    0.0000 C   0  0
    7.5391    1.3502    0.0000 C   0  0
    6.5000    1.9500    0.0000 C   0  0
   10.2999    1.1254    0.0000 Cl  0  5
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
M  CHG  2   7   1  11  -1
M  END
> <NCC_SAMPLE_ID>
SAM002548945

> <NCC_ISM>
CC(=O)OCC[N+](C)(C)C.[Cl-]

> <NCC_STRUCTURE_ID>
CPD000059182

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C7H16NO2.Cl-

> <NCC_STRUCTURE_REAL_AMW>
181.6635

> <NCC_PARENT_AMW>
146.2105

> <NCC_PARENT_EMW>
146.1181

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
207684210

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
E06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170141

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.6E0

> <NCC_ALOGP>
-2.91

> <NCC_STRUCTURE_SYNONYMS>
CPD000059182
Miochol

> <NCC_SSSR>
0

> <NCC_TPSA>
26.30

> <NCC_ALOGS>
-3.13

> <PUBCHEM_CID>
6060

$$$$

  SciTegic01311115422D

 24 25  0  0  0  0            999 V2000
    2.5697   -8.6457    0.0000 O   0  5
    3.7640   -8.5292    0.0000 C   0  0
    4.7659   -9.6456    0.0000 N   0  0
    6.1372   -9.0377    0.0000 C   0  0
    7.1755   -9.6393    0.0000 O   0  0
    5.9828   -7.5456    0.0000 C   0  0
    4.5250   -7.2514    0.0000 N   0  0
    3.9195   -5.8781    0.0000 N   0  0
    4.8054   -4.6666    0.0000 C   0  0
    4.2010   -3.2956    0.0000 C   0  0
    4.9531   -1.9978    0.0000 C   0  0
    3.9511   -0.8815    0.0000 C   0  0
    2.5987   -1.5004    0.0000 C   0  0
    2.7343   -2.9815    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.6387    0.8962    0.0000 O   0  0
   -2.6024    2.6977    0.0000 O   0  5
    9.9357   -3.3958    0.0000 Na  0  3
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  4   1  -1  21   1  23  -1  24   1
M  END
> <NCC_SAMPLE_ID>
SAM002703135

> <NCC_ISM>
[O-]C1=NC(=O)CN1N=Cc2ccc(o2)c3ccc(cc3)[N+](=O)[O-].[Na+]

> <NCC_STRUCTURE_ID>
CPD000326766

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C14H9N4O5.Na+

> <NCC_STRUCTURE_REAL_AMW>
336.2396

> <NCC_PARENT_AMW>
313.2498

> <NCC_PARENT_EMW>
313.0572

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
MZ-3030

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
F06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170142

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
1.9E-2

> <NCC_SUPPLIER_SAMPLE_COMMENTS>
ORANGE POWDER

> <NCC_STRUCTURE_SYNONYMS>
CPD000326766
Dantrolene sodium salt

> <NCC_SSSR>
3

> <NCC_TPSA>
124.37

> <PUBCHEM_CID>
32731

$$$$

  SciTegic01311115422D

 28 31  0  0  1  0            999 V2000
    5.4289    2.3060    0.0000 C   0  0
    4.5625    1.8067    0.0000 C   0  0  2  0  0  0
    4.5625    0.3285    0.0000 C   0  0
    2.0440    0.3467    0.0000 C   0  0  1  0  0  0
    0.8030   -0.3650    0.0000 C   0  0  2  0  0  0
    0.8212   -1.8067    0.0000 C   0  0
   -0.4197   -2.5550    0.0000 C   0  0
   -1.6790   -1.8250    0.0000 C   0  0
   -2.9382   -2.5732    0.0000 C   0  0
   -4.1792   -1.8432    0.0000 C   0  0
   -5.2209   -2.4390    0.0000 O   0  0
   -4.1792   -0.4015    0.0000 C   0  0
   -2.9565    0.3102    0.0000 C   0  0
   -1.6790   -0.3832    0.0000 C   0  0  1  0  0  0
   -1.6907    0.6167    0.0000 C   0  0
   -0.4380    0.3285    0.0000 C   0  0  2  0  0  0
   -0.4332   -0.6715    0.0000 F   0  0
   -0.4562    1.7885    0.0000 C   0  0  1  0  0  0
   -1.4997    2.3811    0.0000 O   0  0
    0.8030    2.5185    0.0000 C   0  0
    2.0440    1.7885    0.0000 C   0  0  1  0  0  0
    2.0418    2.7885    0.0000 C   0  0
    3.3032    2.5367    0.0000 C   0  0  2  0  0  0
    3.3325    1.5372    0.0000 O   0  0
    4.5993    3.2532    0.0000 C   0  0
    4.5927    4.4532    0.0000 O   0  0
    5.9034    2.5103    0.0000 C   0  0
    5.9111    1.3104    0.0000 O   0  0
  2  1  1  6
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
 14 15  1  1
 14 16  1  0
 16  5  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21  4  1  0
 21 22  1  1
 21 23  1  0
 23  2  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548948

> <NCC_ISM>
C[C@@H]1C[C@H]2[C@@H]3CC/C/4=C/C(=O)/C=C\[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <NCC_STRUCTURE_ID>
CPD001227192

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C22H29FO5

> <NCC_STRUCTURE_REAL_AMW>
392.4694

> <NCC_PARENT_AMW>
392.4694

> <NCC_PARENT_EMW>
392.1999

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
207696704

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
G06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170143

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.1E-4

> <NCC_STRUCTURE_SYNONYMS>
CPD001227192
Dexamethasone
50-02-2

> <NCC_SSSR>
4

> <NCC_TPSA>
94.83

> <PUBCHEM_CID>
5743

$$$$

  SciTegic01311115422D

 28 30  0  0  0  0            999 V2000
    5.1565    0.9958    0.0000 C   0  0
    3.9565    0.9958    0.0000 N   0  0
    3.1599   -0.3718    0.0000 C   0  0
    2.2040    0.1593    0.0000 C   0  0
    2.2040    1.9119    0.0000 C   0  0
    3.1997    2.3367    0.0000 C   0  0
    1.6065    2.3367    0.0000 C   0  0
    0.8099    0.9958    0.0000 C   0  0
    1.5799   -0.3718    0.0000 C   0  0
   -0.6962    0.9949    0.0000 O   0  0
   -1.4468   -0.3048    0.0000 C   0  0
   -2.9477   -0.3055    0.0000 C   0  0
   -3.6998   -1.6033    0.0000 C   0  0
   -5.1998   -1.6010    0.0000 C   0  0
   -5.9478   -0.3008    0.0000 C   0  0
   -5.1957    0.9971    0.0000 C   0  0
   -3.6957    0.9947    0.0000 C   0  0
   -0.6962   -1.6043    0.0000 C   0  0
   -1.4442   -2.9046    0.0000 C   0  0
   -0.6922   -4.2025    0.0000 C   0  0
    0.8078   -4.2002    0.0000 C   0  0
    1.5558   -2.9000    0.0000 C   0  0
    0.8038   -1.6021    0.0000 C   0  0
    9.3364    0.2671    0.0000 C   0  0
    9.3364   -0.9329    0.0000 S   0  0
    8.2970   -1.5326    0.0000 O   0  0
   10.3758   -1.5326    0.0000 O   0  0
    9.3364   -2.1329    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  3  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548938

> <NCC_ISM>
CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4.CS(=O)(=O)O

> <NCC_STRUCTURE_ID>
CPD000394012

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C21H25NO.CH4O3S

> <NCC_STRUCTURE_REAL_AMW>
403.5428

> <NCC_PARENT_AMW>
307.4371

> <NCC_PARENT_EMW>
307.1936

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
207711137

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
H06

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170144

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
2

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
9.6E-3

> <NCC_ALOGP>
4.48

> <NCC_STRUCTURE_SYNONYMS>
CPD000394012
Cogentin Mesylate

> <NCC_SSSR>
4

> <NCC_TPSA>
12.47

> <NCC_ALOGS>
-5.40

> <PUBCHEM_CID>
238053

$$$$

  SciTegic01311115422D

 18 19  0  0  0  0            999 V2000
   -3.3560    1.3452    0.0000 N   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 N   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -0.9991   -2.7132    0.0000 O   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    2.1812    2.6271    0.0000 C   0  0
    3.6500    2.9355    0.0000 O   0  0
    4.1182    4.3614    0.0000 C   0  0
    5.5870    4.6698    0.0000 C   0  0
    5.9614    5.8100    0.0000 O   0  0
    3.1194    5.4816    0.0000 C   0  0
    3.4950    6.6213    0.0000 O   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  9 17  1  0
 17  6  1  0
 17 18  2  0
 18  2  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548936

> <NCC_ISM>
Nc1nc(O)c2ncn(COC(CO)CO)c2n1

> <NCC_STRUCTURE_ID>
CPD000058324

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C9H13N5O4

> <NCC_STRUCTURE_REAL_AMW>
255.2341

> <NCC_PARENT_AMW>
255.2341

> <NCC_PARENT_EMW>
255.0967

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392101

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
A07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170145

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
5

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
4.4E-2

> <NCC_ALOGP>
-1.38

> <NCC_STRUCTURE_SYNONYMS>
CPD000058324
Ganciclovir

> <NCC_SSSR>
2

> <NCC_TPSA>
139.54

> <NCC_ALOGS>
-1.24

> <PUBCHEM_CID>
3454

$$$$

  SciTegic01311115422D

  8  6  0  0  0  0            999 V2000
    1.3000    1.9500    0.0000 O   0  5
    1.3000    0.7500    0.0000 S   0  0
    0.2606    0.1503    0.0000 O   0  0
    0.2609    1.3502    0.0000 O   0  0
    2.6000    0.0000    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    4.9394    0.1503    0.0000 S   0  0
    7.7000    1.1254    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
M  CHG  2   1  -1   8   1
M  END
> <NCC_SAMPLE_ID>
SAM002548937

> <NCC_ISM>
[O-]S(=O)(=O)CCS.[Na+]

> <NCC_STRUCTURE_ID>
CPD000059219

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C2H5O3S2.Na+

> <NCC_STRUCTURE_REAL_AMW>
164.1700

> <NCC_PARENT_AMW>
141.1802

> <NCC_PARENT_EMW>
140.9680

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392125

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
B07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170146

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
7.0E0

> <NCC_ALOGP>
-0.21

> <NCC_STRUCTURE_SYNONYMS>
CPD000059219
Mesna

> <NCC_SSSR>
0

> <NCC_TPSA>
57.20

> <NCC_ALOGS>
-1.05

> <PUBCHEM_CID>
23662354

$$$$

  SciTegic01311115422D

 20 20  0  0  0  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 Cl  0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.5972   -1.5031    0.0000 N   0  0
   -2.5951   -3.0039    0.0000 C   0  0
   -1.2935   -3.7495    0.0000 C   0  0
   -1.2883   -5.2495    0.0000 C   0  0
   -2.5847   -6.0040    0.0000 C   0  0
   -3.8863   -5.2585    0.0000 C   0  0
   -3.8915   -3.7585    0.0000 C   0  0
   -5.1954   -3.0153    0.0000 C   0  0
   -6.2317   -3.6204    0.0000 O   0  0
   -5.2017   -1.8153    0.0000 O   0  5
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 Cl  0  0
    5.0987   -2.2518    0.0000 Na  0  3
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  2  0
 18  2  1  0
 18 19  1  0
M  CHG  2  17  -1  20   1
M  END
> <NCC_SAMPLE_ID>
SAM002548942

> <NCC_ISM>
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+]

> <NCC_STRUCTURE_ID>
CPD000058785

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C14H10Cl2NO2.Na+

> <NCC_STRUCTURE_REAL_AMW>
318.1353

> <NCC_PARENT_AMW>
295.1455

> <NCC_PARENT_EMW>
294.0088

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
207702802

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
C07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170147

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
1.4E-3

> <NCC_ALOGP>
4.50

> <NCC_STRUCTURE_SYNONYMS>
CPD000058785
Meclomen

> <NCC_SSSR>
2

> <NCC_TPSA>
52.16

> <NCC_ALOGS>
-5.00

> <PUBCHEM_CID>
4038

$$$$

  SciTegic01311115422D

 22 24  0  0  0  0            999 V2000
    2.5985   -0.3004    0.0000 O   0  0
    2.5987   -1.5004    0.0000 C   0  0
    1.2989   -2.2506    0.0000 C   0  0
    1.2977   -3.7514    0.0000 N   0  0
    0.0852   -4.6128    0.0000 C   0  0
    0.5506   -6.0388    0.0000 N   0  0
    2.0506   -6.0369    0.0000 C   0  0
    2.5123   -4.6097    0.0000 N   0  0
    3.8988   -2.2502    0.0000 C   0  0
    5.1987   -1.5000    0.0000 N   0  0
    6.5513   -2.1184    0.0000 C   0  0
    7.5528   -1.0018    0.0000 N   0  0
    6.8004    0.2958    0.0000 C   0  0
    5.3338   -0.0188    0.0000 N   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 F   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
 21 22  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002589905

> <NCC_ISM>
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F

> <NCC_STRUCTURE_ID>
CPD000471882

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C13H12F2N6O

> <NCC_STRUCTURE_REAL_AMW>
306.2755

> <NCC_PARENT_AMW>
306.2755

> <NCC_PARENT_EMW>
306.1040

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
165251825

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
D07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170148

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
7.5E-4

> <NCC_STRUCTURE_SYNONYMS>
CPD000471882
Fluconazole
86386-73-4

> <NCC_SSSR>
3

> <NCC_TPSA>
81.65

> <PUBCHEM_CID>
3365

$$$$

  SciTegic01311115422D

 15 15  0  0  0  0            999 V2000
    4.9292   -5.8600    0.0000 C   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.8509   -5.8560    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    2.5951   -3.0039    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    0.0000    2.7000    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   -2.3383   -1.3500    0.0000 O   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15  8  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548965

> <NCC_ISM>
CC(C)NCC(O)c1cc(O)cc(O)c1

> <NCC_STRUCTURE_ID>
CPD001453712

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C11H17NO3

> <NCC_STRUCTURE_REAL_AMW>
211.2619

> <NCC_PARENT_AMW>
211.2619

> <NCC_PARENT_EMW>
211.1208

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392097

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
E07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170149

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
4.7E0

> <NCC_ALOGP>
0.01

> <NCC_STRUCTURE_SYNONYMS>
CPD001453712
Metaproterenol

> <NCC_SSSR>
1

> <NCC_TPSA>
72.72

> <NCC_ALOGS>
-1.51

> <PUBCHEM_CID>
4086

$$$$

  SciTegic01311115422D

 16 18  0  0  0  0            999 V2000
    1.7765    3.6824    0.0000 C   0  0
    0.7316    3.0922    0.0000 O   0  0
    0.7168    1.5915    0.0000 C   0  0
   -0.5831    0.8382    0.0000 C   0  0
   -2.0045    1.2999    0.0000 O   0  0
   -2.8792    0.0850    0.0000 C   0  0
   -2.0045   -1.1298    0.0000 C   0  0
   -0.5831   -0.6682    0.0000 C   0  0
    0.7168   -1.4214    0.0000 C   0  0
    1.9924   -0.6682    0.0000 C   0  0
    3.3044   -1.4214    0.0000 C   0  0
    4.6043   -0.6682    0.0000 C   0  0
    4.6043    0.8382    0.0000 C   0  0
    5.6440    1.4374    0.0000 O   0  0
    3.3044    1.5915    0.0000 O   0  0
    1.9924    0.8382    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16  3  1  0
 16 10  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002548974

> <NCC_ISM>
COc1c2occc2cc3ccc(=O)oc13

> <NCC_STRUCTURE_ID>
CPD000071170

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C12H8O4

> <NCC_STRUCTURE_REAL_AMW>
216.1936

> <NCC_PARENT_AMW>
216.1936

> <NCC_PARENT_EMW>
216.0422

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
207695767

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
F07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170150

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_WATER_SOLUBILITY>
1.6E-4

> <NCC_ALOGP>
2.09

> <NCC_STRUCTURE_SYNONYMS>
CPD000071170
Methoxsalen
298-81-7

> <NCC_SSSR>
3

> <NCC_TPSA>
52.58

> <NCC_ALOGS>
-3.12

> <PUBCHEM_CID>
4114

$$$$

  SciTegic01311115422D

 20 20  0  0  0  0            999 V2000
    1.2952   -4.9547    0.0000 O   0  0
    1.2956   -3.7547    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
    3.8933   -3.7570    0.0000 N   0  0
    3.8912   -5.2578    0.0000 C   0  0
    2.8509   -5.8560    0.0000 O   0  0
    5.1894   -6.0109    0.0000 C   0  0
    5.1877   -7.2109    0.0000 Cl  0  0
    6.2297   -5.4127    0.0000 Cl  0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -2.6003    1.4977    0.0000 N   0  3
   -3.6387    0.8962    0.0000 O   0  0
   -2.6024    2.6977    0.0000 O   0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
M  CHG  2  18   1  20  -1
M  END
> <NCC_SAMPLE_ID>
SAM002548963

> <NCC_ISM>
OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+](=O)[O-]

> <NCC_STRUCTURE_ID>
CPD000058224

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C11H12Cl2N2O5

> <NCC_STRUCTURE_REAL_AMW>
323.1334

> <NCC_PARENT_AMW>
323.1334

> <NCC_PARENT_EMW>
322.0123

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
38910502

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
G07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170151

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
7.0E-4

> <NCC_ALOGP>
1.15

> <NCC_STRUCTURE_SYNONYMS>
CPD000058224
Chloramphenicol

> <NCC_SSSR>
1

> <NCC_TPSA>
112.70

> <NCC_ALOGS>
-2.85

> <PUBCHEM_CID>
298

$$$$

  SciTegic01311115422D

 17 18  0  0  0  0            999 V2000
   -3.3560    1.3452    0.0000 Cl  0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 S   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -0.9971    3.0138    0.0000 N   0  0
   -2.2935    3.7700    0.0000 C   0  0
   -2.4279    5.2511    0.0000 N   0  0
   -3.8944    5.5664    0.0000 C   0  0
   -4.6474    4.2692    0.0000 C   0  0
   -3.6464    3.1521    0.0000 N   0  0
    5.0889    2.0266    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10  2  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548961

> <NCC_ISM>
Clc1ccc2nsnc2c1NC3=NCCN3.Cl

> <NCC_STRUCTURE_ID>
CPD000499584

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C9H8ClN5S.HCl

> <NCC_STRUCTURE_REAL_AMW>
290.1704

> <NCC_PARENT_AMW>
253.7095

> <NCC_PARENT_EMW>
253.0188

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392030

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
H07

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170152

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
1

> <NCC_STRUCTURE_SYNONYMS>
CPD000499584
Tizanidine hydrochloride
64461-82-1

> <NCC_SSSR>
3

> <NCC_TPSA>
62.20

> <PUBCHEM_CID>
114869

$$$$

  SciTegic01311115422D

 24 27  0  0  0  0            999 V2000
   -0.0259    8.1265    0.0000 F   0  0
   -1.0601    7.5178    0.0000 C   0  0
   -1.0476    6.0179    0.0000 C   0  0
   -2.3403    5.2571    0.0000 C   0  0
   -3.6457    5.9961    0.0000 C   0  0
   -3.6581    7.4961    0.0000 C   0  0
   -2.3654    8.2570    0.0000 C   0  0
   -4.9402    5.2369    0.0000 C   0  0
   -6.2443    5.9781    0.0000 C   0  0
   -7.5383    5.2194    0.0000 C   0  0
   -7.5281    3.7194    0.0000 N   0  0
   -6.2240    2.9782    0.0000 C   0  0
   -4.9300    3.7369    0.0000 C   0  0
   -3.6267    2.9927    0.0000 C   0  0
   -3.6187    1.4919    0.0000 O   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 O   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 O   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 23 24  2  0
 24 16  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548935

> <NCC_ISM>
Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3

> <NCC_STRUCTURE_ID>
CPD001453706

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C19H20FNO3

> <NCC_STRUCTURE_REAL_AMW>
329.3723

> <NCC_PARENT_AMW>
329.3723

> <NCC_PARENT_EMW>
329.1427

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392092

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
A08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170153

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
2.3E-2

> <NCC_ALOGP>
3.10

> <NCC_STRUCTURE_SYNONYMS>
CPD001453706
Paroxetine

> <NCC_SSSR>
4

> <NCC_TPSA>
39.72

> <NCC_ALOGS>
-4.58

> <PUBCHEM_CID>
4691

$$$$

  SciTegic01311115422D

 20 23  0  0  1  0            999 V2000
   -1.4382   -4.6203    0.0000 C   0  0
   -0.8400   -3.5800    0.0000 N   0  0
    0.6800   -3.5800    0.0000 C   0  0
    1.4600   -2.2400    0.0000 C   0  0
    0.6900   -0.9100    0.0000 N   0  0
   -0.8500   -0.9100    0.0000 C   0  0  1  0  0  0
   -1.6200   -2.2400    0.0000 C   0  0
   -1.8000    0.2800    0.0000 C   0  0
   -3.2800   -0.1700    0.0000 C   0  0
   -4.3800    0.8700    0.0000 C   0  0
   -4.0400    2.3700    0.0000 C   0  0
   -2.5800    2.8300    0.0000 C   0  0
   -1.4500    1.7900    0.0000 C   0  0
    0.0000    2.4500    0.0000 C   0  0
    1.3000    1.7900    0.0000 C   0  0
    2.4300    2.8300    0.0000 C   0  0
    3.8900    2.3700    0.0000 C   0  0
    4.2400    0.8700    0.0000 C   0  0
    3.1200   -0.1700    0.0000 N   0  0
    1.6500    0.2800    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  2  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 15  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548934

> <NCC_ISM>
CN1CCN2[C@@H](C1)c3ccccc3Cc4cccnc24

> <NCC_STRUCTURE_ID>
CPD000550486

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C17H19N3

> <NCC_STRUCTURE_REAL_AMW>
265.3591

> <NCC_PARENT_AMW>
265.3591

> <NCC_PARENT_EMW>
265.1578

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392118

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
B08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170154

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
3

> <NCC_NUM_ROTATABLEBONDS>
0

> <NCC_WATER_SOLUBILITY>
3.4E-3

> <NCC_STRUCTURE_SYNONYMS>
CPD000550486
mirtazapine

> <NCC_SSSR>
4

> <NCC_TPSA>
19.37

> <PUBCHEM_CID>
3085219

$$$$

  SciTegic01311115422D

 18 19  0  0  0  0            999 V2000
    8.6680   -4.7367    0.0000 C   0  0
    7.7740   -3.9362    0.0000 C   0  0
    6.3476   -4.4031    0.0000 O   0  0
    5.2295   -3.4020    0.0000 C   0  0
    5.4761   -2.2276    0.0000 O   0  0
    3.8056   -3.8679    0.0000 C   0  0
    3.3372   -5.2929    0.0000 C   0  0
    1.8372   -5.2877    0.0000 N   0  0
    1.3786   -3.8595    0.0000 C   0  0
    2.5951   -3.0039    0.0000 N   0  0
    2.5973   -1.5031    0.0000 C   0  0
    3.6375   -0.9049    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548930

> <NCC_ISM>
CCOC(=O)c1cncn1C(C)c2ccccc2

> <NCC_STRUCTURE_ID>
CPD000010931

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C14H16N2O2

> <NCC_STRUCTURE_REAL_AMW>
244.2942

> <NCC_PARENT_AMW>
244.2942

> <NCC_PARENT_EMW>
244.1211

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392059

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
C08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170155

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
2.7E-4

> <NCC_ALOGP>
2.66

> <NCC_STRUCTURE_SYNONYMS>
CPD000010931
Etomidate

> <NCC_SSSR>
2

> <NCC_TPSA>
44.12

> <NCC_ALOGS>
-2.70

> <PUBCHEM_CID>
36339

$$$$

  SciTegic01311115422D

 21 22  0  0  0  0            999 V2000
    3.3606   -2.8684    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    3.7889    0.0269    0.0000 C   0  0
    1.7138    1.2033    0.0000 N   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -3.6217   -1.4865    0.0000 C   0  0
   -4.9153   -0.7255    0.0000 N   0  0
   -6.2219   -1.4621    0.0000 C   0  0
   -7.5133   -0.6990    0.0000 C   0  0
   -7.4980    0.8010    0.0000 O   0  0
   -6.1914    1.5377    0.0000 C   0  0
   -4.9001    0.7745    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
   -0.9991   -2.7132    0.0000 O   0  0
    0.2917   -0.7475    0.0000 C   0  0
    6.5896   -0.7381    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20  3  1  0
 20  7  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002548933

> <NCC_ISM>
CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12.Cl

> <NCC_STRUCTURE_ID>
CPD000499578

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C16H24N2O2.HCl

> <NCC_STRUCTURE_REAL_AMW>
312.8411

> <NCC_PARENT_AMW>
276.3802

> <NCC_PARENT_EMW>
276.1837

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392117

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
D08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170156

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_STRUCTURE_SYNONYMS>
CPD000499578
Moban

> <NCC_SSSR>
3

> <NCC_TPSA>
45.33

> <PUBCHEM_CID>
9883259

$$$$

  SciTegic01311115422D

 30 32  0  0  1  0            999 V2000
    3.3606   -2.8684    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    1.3877   -3.5218    0.0000 C   0  0
    1.7138   -1.2033    0.0000 N   0  0
    2.5889    0.0182    0.0000 C   0  0
    4.0872    0.0382    0.0000 C   0  0
    4.8208    1.3475    0.0000 C   0  0
    6.3215    1.3677    0.0000 C   0  0  1  0  0  0
    6.9352    0.3365    0.0000 O   0  0
    7.0552    2.6770    0.0000 C   0  0
    8.5559    2.6972    0.0000 C   0  0  1  0  0  0
    9.1695    1.6660    0.0000 O   0  0
    9.2896    4.0065    0.0000 C   0  0
   10.7903    4.0267    0.0000 C   0  0
   11.3769    5.0735    0.0000 O   0  0
   11.4039    2.9954    0.0000 O   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.1749    2.6315    0.0000 C   0  0
    1.2517    3.8078    0.0000 C   0  0
    1.8114    5.1995    0.0000 C   0  0
    3.2965    5.4106    0.0000 C   0  0
    3.7442    6.5239    0.0000 F   0  0
    4.2218    4.2301    0.0000 C   0  0
    3.6621    2.8384    0.0000 C   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 18  1  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 30 25  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548940

> <NCC_ISM>
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13

> <NCC_STRUCTURE_ID>
CPD001453708

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C24H26FNO4

> <NCC_STRUCTURE_REAL_AMW>
411.4747

> <NCC_PARENT_AMW>
411.4747

> <NCC_PARENT_EMW>
411.1845

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392019

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
E08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170157

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
6

> <NCC_WATER_SOLUBILITY>
1.3E-2

> <NCC_ALOGP>
3.69

> <NCC_STRUCTURE_SYNONYMS>
CPD001453708
fluvastatin
93957-54-1

> <NCC_SSSR>
3

> <NCC_TPSA>
82.69

> <NCC_ALOGS>
-4.97

> <PUBCHEM_CID>
446155

$$$$

  SciTegic01311115422D

 12 10  0  0  0  0            999 V2000
    3.9000    1.9500    0.0000 C   0  0
    3.9000    0.7500    0.0000 C   0  0
    2.6000    0.0000    0.0000 C   0  0
    1.3000    0.7500    0.0000 N   0  3
    0.2606    0.1503    0.0000 C   0  0
    0.2609    1.3502    0.0000 C   0  0
    1.3000    1.9500    0.0000 C   0  0
    5.2000    0.0000    0.0000 O   0  0
    6.5000    0.7500    0.0000 C   0  0
    7.5394    0.1503    0.0000 O   0  0
    6.5000    1.9500    0.0000 N   0  0
   10.2999    1.1254    0.0000 Cl  0  5
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
M  CHG  2   4   1  12  -1
M  END
> <NCC_SAMPLE_ID>
SAM002548931

> <NCC_ISM>
CC(C[N+](C)(C)C)OC(=O)N.[Cl-]

> <NCC_STRUCTURE_ID>
CPD000058680

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C7H17N2O2.Cl-

> <NCC_STRUCTURE_REAL_AMW>
196.6782

> <NCC_PARENT_AMW>
161.2252

> <NCC_PARENT_EMW>
161.1290

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392072

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
F08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170158

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
2.5E0

> <NCC_ALOGP>
-2.79

> <NCC_STRUCTURE_SYNONYMS>
CPD000058680
Urecholine

> <NCC_SSSR>
0

> <NCC_TPSA>
52.32

> <NCC_ALOGS>
-2.81

> <PUBCHEM_CID>
11548

$$$$

  SciTegic01311115422D

 29 31  0  0  1  0            999 V2000
   -1.7116   -4.3964    0.0000 C   0  0
   -2.0206   -3.2368    0.0000 O   0  0
   -3.4695   -2.8455    0.0000 N   0  0
   -3.8560   -1.3953    0.0000 C   0  0
   -2.7908   -0.3380    0.0000 C   0  0
   -3.0974    0.8222    0.0000 O   0  0
   -1.3423   -0.7310    0.0000 N   0  0
   -0.2817    0.3219    0.0000 C   0  0  1  0  0  0
    1.2474    0.3219    0.0000 C   0  0  1  0  0  0
    2.5149   -0.4426    0.0000 S   0  0
    3.8026    0.3219    0.0000 C   0  0
    3.8026    1.8309    0.0000 C   0  0
    2.5149    2.5552    0.0000 C   0  0
    1.2474    1.8309    0.0000 N   0  0
   -0.2817    1.8309    0.0000 C   0  0
   -1.1302    2.6794    0.0000 O   0  0
    2.5080    4.0565    0.0000 C   0  0
    3.5440    4.6620    0.0000 O   0  0
    1.4658    4.6513    0.0000 O   0  0
    5.0953    2.5932    0.0000 C   0  0
    6.4025    1.8557    0.0000 O   0  0
    7.6952    2.6182    0.0000 C   0  0
    8.7403    2.0285    0.0000 O   0  0
    7.6836    3.8181    0.0000 N   0  0
   -5.3045   -1.0023    0.0000 C   0  0
   -6.4539   -1.9460    0.0000 O   0  0
   -7.7077   -1.1226    0.0000 C   0  0
   -7.3120    0.3243    0.0000 C   0  0
   -5.8137    0.3950    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14  9  1  0
 14 15  1  0
 15  8  1  0
 15 16  2  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
M  END
> <NCC_SAMPLE_ID>
SAM002589901

> <NCC_ISM>
CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)c3occc3

> <NCC_STRUCTURE_ID>
CPD001496804

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C16H16N4O8S

> <NCC_STRUCTURE_REAL_AMW>
424.3871

> <NCC_PARENT_AMW>
424.3871

> <NCC_PARENT_EMW>
424.0688

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392054

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
G08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170159

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
3

> <NCC_NUM_HACCEPTORS>
9

> <NCC_ALOGP>
-0.40

> <NCC_STRUCTURE_SYNONYMS>
CPD001496804
Cefuroxime

> <NCC_TPSA>
199.05

> <PUBCHEM_CID>
41375

$$$$

  SciTegic01311115422D

 15 14  0  0  0  0            999 V2000
   -1.0761   -5.0822    0.0000 Cl  0  0
   -0.0372   -4.4818    0.0000 C   0  0
   -0.0368   -2.9810    0.0000 C   0  0
    1.2626   -2.2300    0.0000 N   0  0
    2.5609   -2.9829    0.0000 C   0  0
    2.5589   -4.4838    0.0000 C   0  0
    3.5970   -5.0858    0.0000 Cl  0  0
    1.2990   -0.7500    0.0000 P   0  0
    2.3233   -0.1247    0.0000 O   0  0
    1.2990    0.7500    0.0000 N   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 O   0  0
    6.3572   -1.8683    0.0000 O   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  8  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548983

> <NCC_ISM>
ClCCN(CCCl)P1(=O)NCCCO1.O

> <NCC_STRUCTURE_ID>
CPD000718805

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C7H15Cl2N2O2P.H2O

> <NCC_STRUCTURE_REAL_AMW>
279.1043

> <NCC_PARENT_AMW>
261.0890

> <NCC_PARENT_EMW>
260.0248

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
198977647

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
H08

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170160

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
1

> <NCC_NUM_HACCEPTORS>
4

> <NCC_NUM_ROTATABLEBONDS>
2

> <NCC_WATER_SOLUBILITY>
3.3E-1

> <NCC_ALOGP>
0.76

> <NCC_STRUCTURE_SYNONYMS>
CPD000718805
Cytoxan
6055-19-2

> <NCC_SSSR>
1

> <NCC_TPSA>
41.57

> <NCC_ALOGS>
-1.23

> <PUBCHEM_CID>
22420

$$$$

  SciTegic01311115422D

 27 30  0  0  1  0            999 V2000
    5.4418   -8.3431    0.0000 C   0  0
    5.0663   -7.2034    0.0000 N   0  0
    6.0655   -6.0846    0.0000 C   0  0
    5.5962   -4.6599    0.0000 C   0  0
    4.1277   -4.3539    0.0000 N   0  0
    3.1285   -5.4728    0.0000 C   0  0
    3.5978   -6.8975    0.0000 C   0  0
    3.6552   -2.9294    0.0000 C   0  0
    4.4530   -2.0330    0.0000 O   0  0
    2.1855   -2.6254    0.0000 O   0  0
    1.7138   -1.2033    0.0000 C   0  0  2  0  0  0
    2.5889    0.0182    0.0000 N   0  0
    1.7138    1.2033    0.0000 C   0  0
    2.0825    2.3453    0.0000 O   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 N   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 N   0  0
    0.2917   -0.7475    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
    4.9234    1.2700    0.0000 C   0  0
    6.4199    1.1671    0.0000 C   0  0
    7.0791   -0.1803    0.0000 C   0  0
    8.2762   -0.2625    0.0000 Cl  0  0
    6.2418   -1.4248    0.0000 C   0  0
    4.7453   -1.3220    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 20 15  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 21  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548982

> <NCC_ISM>
CN1CCN(CC1)C(=O)O[C@@H]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4

> <NCC_STRUCTURE_ID>
CPD000550478

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C17H17ClN6O3

> <NCC_STRUCTURE_REAL_AMW>
388.8144

> <NCC_PARENT_AMW>
388.8144

> <NCC_PARENT_EMW>
388.1050

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
140614176

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
A09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170161

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
0

> <NCC_NUM_HACCEPTORS>
9

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
6.7E-4

> <NCC_STRUCTURE_SYNONYMS>
CPD000550478
Eszopiclone

> <NCC_SSSR>
4

> <NCC_TPSA>
91.76

> <PUBCHEM_CID>
969472

$$$$

  SciTegic01311115422D

 27 29  0  0  0  0            999 V2000
   -4.9497    0.8990    0.0000 N   0  0
   -3.9106    1.4992    0.0000 S   0  0
   -3.9112    2.6992    0.0000 O   0  0
   -4.9500    2.0989    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    3.8942   -1.4964    0.0000 C   0  0
    5.1929   -0.7441    0.0000 C   0  0
    6.4946   -1.4896    0.0000 C   0  0
    7.7910   -0.7351    0.0000 C   0  0
    7.7858    0.7649    0.0000 C   0  0
    6.4842    1.5104    0.0000 C   0  0
    5.1877    0.7559    0.0000 C   0  0
    2.5929    0.7486    0.0000 N   0  0
    1.2964    1.4973    0.0000 S   0  0
    0.2433    2.0726    0.0000 O   0  0
    2.3495    2.0727    0.0000 O   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9106   -1.4992    0.0000 C   0  0
   -3.9112   -2.6992    0.0000 F   0  0
   -4.9497   -0.8990    0.0000 F   0  0
   -4.9500   -2.0989    0.0000 F   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19  7  1  0
 19 20  2  0
 19 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002264598

> <NCC_ISM>
NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F

> <NCC_STRUCTURE_ID>
CPD000058802

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C15H14F3N3O4S2

> <NCC_STRUCTURE_REAL_AMW>
421.4100

> <NCC_PARENT_AMW>
421.4100

> <NCC_PARENT_EMW>
421.0377

> <NCC_SAMPLE_SUPPLIER>
LightBiologicals

> <NCC_SUPPLIER_STRUCTURE_ID>
B-8008

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
B09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170162

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
4

> <NCC_NUM_HACCEPTORS>
7

> <NCC_NUM_ROTATABLEBONDS>
3

> <NCC_WATER_SOLUBILITY>
8.8E-6

> <NCC_ALOGP>
1.84

> <NCC_STRUCTURE_SYNONYMS>
CPD000058802
Bendrofluazide

> <NCC_SSSR>
3

> <NCC_TPSA>
118.36

> <NCC_ALOGS>
-3.30

> <PUBCHEM_CID>
2315

$$$$

  SciTegic01311115422D

 35 38  0  0  0  0            999 V2000
    8.2720    0.3756    0.0000 O   0  0
    7.0761    0.2776    0.0000 C   0  0
    6.4347   -1.0784    0.0000 C   0  0
    4.9397   -1.2009    0.0000 C   0  0
    4.0896    0.0290    0.0000 C   0  0
    4.7275    1.3885    0.0000 C   0  0
    6.2225    1.5111    0.0000 C   0  0
    2.5889    0.0182    0.0000 C   0  0
    1.7138    1.2033    0.0000 S   0  0
    0.2917    0.7475    0.0000 C   0  0
   -1.0028    1.5132    0.0000 C   0  0
   -2.3155    0.7475    0.0000 C   0  0
   -3.3560    1.3452    0.0000 O   0  0
   -2.3155   -0.7475    0.0000 C   0  0
   -1.0028   -1.5132    0.0000 C   0  0
    0.2917   -0.7475    0.0000 C   0  0
    1.7138   -1.2033    0.0000 C   0  0
    2.1855   -2.6254    0.0000 C   0  0
    1.3877   -3.5218    0.0000 O   0  0
    3.6552   -2.9294    0.0000 C   0  0
    4.1295   -4.3524    0.0000 C   0  0
    5.5991   -4.6533    0.0000 C   0  0
    6.5944   -3.5310    0.0000 C   0  0
    8.0653   -3.8290    0.0000 O   0  0
    9.0596   -2.7047    0.0000 C   0  0
   10.5305   -3.0027    0.0000 C   0  0
   11.5247   -1.8785    0.0000 N   0  0
   12.9953   -2.1741    0.0000 C   0  0
   13.9867   -1.0484    0.0000 C   0  0
   13.5076    0.3730    0.0000 C   0  0
   12.0370    0.6687    0.0000 C   0  0
   11.0456   -0.4570    0.0000 C   0  0
    6.1201   -2.1080    0.0000 C   0  0
    4.6506   -1.8071    0.0000 C   0  0
   16.4867   -1.5700    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 10  1  0
 16 17  1  0
 17  8  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 27  1  0
 23 33  1  0
 33 34  2  0
 34 20  1  0
M  END
> <NCC_SAMPLE_ID>
SAM002548975

> <NCC_ISM>
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4.Cl

> <NCC_STRUCTURE_ID>
CPD000058508

> <NCC_PLATE>
NGP 201-03

> <NCC_STRUCTURE_REAL_MF>
C28H27NO4S.HCl

> <NCC_STRUCTURE_REAL_AMW>
510.0492

> <NCC_PARENT_AMW>
473.5883

> <NCC_PARENT_EMW>
473.1660

> <NCC_SAMPLE_SUPPLIER>
Enamine

> <NCC_SUPPLIER_STRUCTURE_ID>
241392048

> <NCC_ALIQUOT_PLATE_BARCODE>
NCP001999

> <NCC_ALIQUOT_WELL_ID>
C09

> <NCC_ALIQUOT_SOLVENT>
DMSO

> <NCC_ALIQUOT_CONC>
10.0

> <NCC_ALIQUOT_CONC_UNIT>
mM

> <NCC_ALIQUOT_VOLUME>
50.0

> <NCC_ALIQUOT_VOLUME_UNIT>
uL

> <PUBCHEM_SID>
104170163

> <NCC_ALIQUOT_DATE>
10-DEC-2010

> <NCC_NUM_HDONORS>
2

> <NCC_NUM_HACCEPTORS>
5

> <NCC_NUM_ROTATABLEBONDS>
4

> <NCC_WATER_SOLUBILITY>
7.3E-6

> <NCC_ALOGP>
5.44

> <NCC_STRUCTURE_SYNONYMS>
CPD000058508
Evista
82640-04-8

> <NCC_SSSR>
5

> <NCC_TPSA>
70.00

> <NCC_ALOGS>
-5.93

> <PUBCHEM_CID>
54900

$$$$

  SciTegic01311115422D

 19 20  0  0  1  0            999 V2000
    2.3383   -1.3500    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 N   0  0
    0.0000    3.0008    0.0000 C   0  0  1  0  0  0
    1.2121    3.8625    0.0000 C   0  0
    0.7463    5.2884    0.0000 C   0  0  2  0  0  0
    1.6276    6.5001    0.0000 N   0  0
    3.1202    6.3434    0.0000 N   0  3
    4.3137    6.2182    0.0000 N   0  5
   -0.7537    5.2860    0.0000 C   0  0  1  0  0  0
   -1.6337    6.4985    0.0000 C   0  0
   -1.1458    7.5949    0.0000 O   0  0
   -1.2149    3.8587    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -2.3383    1.3500    0.0000 O   0  0
   -1.2990   -0.7500    0.0000 N   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000   -2.7000    0.0000 O   0  0