# compounds

definition_checksum: deea8c154ada2c0884a278ff970d735b
format: sdf
definition:
  Mrv0541 02231215472D          

 32 34  0  0  1  0            999 V2000
   -6.4235    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    0.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -0.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -0.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -0.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5963   -0.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2867   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6828   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.6394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3157   -1.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -1.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0714   -2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5473    0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854    1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  1  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01864

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=S)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=XOFLBQFBSOEHOG-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62977293250881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
538.967815849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O13P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(sulfanylidene)phosphonous acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-2.8126190595520018

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
539.246

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9667923694842502

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9068175119669237

> <JCHEM_PKA_STRONGEST_BASIC>
1.4585695871786133

> <JCHEM_POLAR_SURFACE_AREA>
277.73999999999995

> <JCHEM_REFRACTIVITY>
105.2307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(sulfanylidene)phosphonous acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-Guanosine-Diphosphate-Monothiophosphate

$$$$


name: AYM
definition_checksum: 9cbb8432dcc9eb30532479ab77c9e042
format: sdf
definition:
AYM
  Mrv0541 02231215472D          

 24 26  0  0  0  0            999 V2000
   -2.9036    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -0.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -0.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -0.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01865

> <SMILES>
CN(CC1=CC2=C(C=CC=C2)N1C)C(=O)\C=C\C1=CN=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+

> <INCHI_KEY>
InChIKey=AKFPMLBVLWZSQX-CSKARUKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.343044007054445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
320.163711282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.291267226333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
320.3883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.451536116993051

> <JCHEM_POLAR_SURFACE_AREA>
64.15

> <JCHEM_REFRACTIVITY>
98.0058

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01865

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide

$$$$


name: 256
definition_checksum: 63d8c342a1bba696362009781279a008
format: sdf
definition:
256
  Mrv0541 02231215472D          

 15 15  0  0  0  0            999 V2000
    1.2781    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -0.3535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5798    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.1785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    0.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  7 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01866

> <SMILES>
[H][C@](C(O)=O)(C1=CC=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=USNMCXDGQQVYSW-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.727873498007753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
216.009244056

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-phenyl-2-sulfoacetic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
0.9106067973333334

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
216.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.419486467632953

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2709195546662526

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
47.345400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-phenyl(sulfo)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU79256

$$$$


definition_checksum: 8ec3d3228b0615d6220aa6cade25034b
format: sdf
definition:
  Mrv0541 02231215472D          

 21 20  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
M  CHG  3  15   1  17  -1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01868

> <SMILES>
C[C@@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)P([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N3O6P/c1-7(21(19)20)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8,21H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/p-1/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=KXPXHSULSFESIR-JGVFFNPUSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.410638315204228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
322.116796931

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C11H21N3O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-azaniumylacetamido)-6-{[(1S)-1-phosphinatoethyl]carbamoyl}hexanoate

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-3.99745151860479

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
322.2747

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6877061266778304

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8655312064182703

> <JCHEM_PKA_STRONGEST_BASIC>
8.139575832844328

> <JCHEM_POLAR_SURFACE_AREA>
166.1

> <JCHEM_REFRACTIVITY>
94.50069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-aminioacetamido)-6-{[(1S)-1-phosphinatoethyl]carbamoyl}hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01868

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate

$$$$


definition_checksum: 336505b718baff5ea5e8bdfcdc636257
format: sdf
definition:
  Mrv0541 02231215472D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01870

> <SMILES>
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=MUOMBPNNVXJUGT-UKFBFLRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.35876926861895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
212.017700252

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-disulfanyloxane-3,4-diol

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.0101437450000004

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
212.287

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.559797940497175

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.588249317806104

> <JCHEM_PKA_STRONGEST_BASIC>
-2.959030895938965

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
48.35379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dithio-α-D-mannose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Dithio-Alpha-D-Mannose

$$$$


name: T10
definition_checksum: 9f2dfd2227a1530c47f7865792fc6ea6
format: sdf
definition:
T10
  Mrv0541 02231215472D          

 36 38  0  0  0  0            999 V2000
   -1.4592   -2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -0.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2518    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    0.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7205    0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    0.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -2.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -0.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  1  0  0  0
  5 35  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  1  0  0  0
 16 36  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01871

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=OACUXIVGLLCILS-ZEQRLZLVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.923571899148556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
460.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.872410756333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
460.5216

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.514888187179018

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.535778151169328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.312479884379991

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
127.96600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

$$$$


definition_checksum: aab1014dea909bf6056d59e3c888d1c4
format: sdf
definition:
  Mrv0541 02231215472D          

 19 19  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 12 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01872

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=WHCJUIFHMJFEFZ-FMDGEEDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.087868567615317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
301.046751773

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-4.975595378844573

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
301.271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.463895971778369

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8856217495980232

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7460630309758606

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetylgalactosamine-4-Sulfate

$$$$


definition_checksum: 2f2a480c8778a4895d0b26437a4c417f
format: sdf
definition:
  Mrv0541 02231215472D          

 10 11  0  0  1  0            999 V2000
    0.0771    0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7382   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.9281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6074   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -2.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01874

> <SMILES>
CN1[C@H]2CC[C@@H]1CC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+

> <INCHI_KEY>
InChIKey=QQXLDOJGLXJCSE-KNVOCYPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.347645197569463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
139.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.6984643986666668

> <ALOGPS_LOGS>
0.59

> <JCHEM_MASS>
139.1949

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.021842379431376

> <JCHEM_PKA_STRONGEST_BASIC>
8.88081978563471

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
39.344899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tropinone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01874

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tropinone

$$$$


definition_checksum: e1051546f90bd94ffa8c5c0e74831b98
format: sdf
definition:
  Mrv0541 02231215472D          

 11 12  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  6 10  4  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01875

> <SMILES>
O=C1Nc2nnnc2C(=O)N1

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.525362257724964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.020849333

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H2N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.1850962746666664

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
152.091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.71760280374156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0498700842825954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.189749420369493

> <JCHEM_POLAR_SURFACE_AREA>
104.39000000000001

> <JCHEM_REFRACTIVITY>
43.8747

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-azaxanthine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Azaxanthine

$$$$


definition_checksum: 985eaea1549cbdd8f10f0a739316083e
format: sdf
definition:
  Mrv0541 02231215472D          

 26 29  0  0  0  0            999 V2000
   -3.0047    3.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    2.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  7 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 17 22  4  0  0  0  0
 22 23  4  0  0  0  0
 15 23  4  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01876

> <SMILES>
NC(=N)c1ccc2nc(nc2c1)C(=O)c1nc2ccc(cc2n1)C(N)=N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.831416401462164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
344.113407046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12N8O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)carbonyl]-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.7402474359999998

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
344.3302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.038149465747157

> <JCHEM_POLAR_SURFACE_AREA>
168.37

> <JCHEM_REFRACTIVITY>
115.3553

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)carbonyl]-1,3-benzodiazole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-2-Benzimidazolyl)Methanone

$$$$


definition_checksum: ccaac6cc49b06fd1b315a1b3165ba503
format: sdf
definition:
  Mrv0541 02231215472D          

 23 24  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.9995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -6.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -6.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -4.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -4.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
  6 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01877

> <SMILES>
CON[C@H]1C[C@@H](N(C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1

> <INCHI_KEY>
InChIKey=OJLWCTMBGWSVFC-JOYOIKCWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54595880395129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
345.099456045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxybenzene)sulfonyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.613409962666666

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
345.371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.76011588719061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.711617621333316

> <JCHEM_PKA_STRONGEST_BASIC>
3.919902956927157

> <JCHEM_POLAR_SURFACE_AREA>
117.2

> <JCHEM_REFRACTIVITY>
91.14529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide

$$$$


definition_checksum: 156182799480bd67a6ff92d4048c1789
format: sdf
definition:
  Mrv0541 02231215472D          

 14 15  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01878

> <SMILES>
O=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
InChIKey=RWCCWEUUXYIKHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.18544445699962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
182.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylmethanone

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.4325988533333334

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
182.2179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4550150838738

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.63350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzophenone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzophenone

> <SYNONYMS>
Benzoylbenzene; Diphenyl ketone

$$$$


definition_checksum: 42e1bf036e50b40ee2d9085edd13b7aa
format: sdf
definition:
  Mrv0541 02231215472D          

 46 50  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 15 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 37 46  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01879

> <SMILES>
CN([C@H](CC(O)=O)C(O)=O)C(=O)C1=CC(OS(=O)(=O)C2=CC=C3C=CC=CC3=C2)=CC=C1NS(=O)(=O)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m1/s1

> <INCHI_KEY>
InChIKey=JOAALZBSMWLOPQ-GDLZYMKVSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
66.64958902354428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
662.102886442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H26N2O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.359618567666667

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MASS>
662.686

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.360061150853342

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.377262210662172

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5033809961530848

> <JCHEM_POLAR_SURFACE_AREA>
184.45

> <JCHEM_REFRACTIVITY>
166.15869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01879

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid

$$$$


name: DHC
definition_checksum: 2054d3df2a75115b7bc0fccfa8972387
format: sdf
definition:
DHC
  Mrv0541 02231215472D          

 13 13  0  0  0  0            999 V2000
    3.0952    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    1.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -2.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -2.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01880

> <SMILES>
OC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

> <INCHI_KEY>
InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.335364136589845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.276437669500657

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6438401388538604

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283746523508147

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.021699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caffeic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01880

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dihydroxycinnamic Acid

$$$$


definition_checksum: eeae148b1cc4cd09a7eb959c009946fc
format: sdf
definition:
  Mrv0541 02231215482D          

  9  8  0  0  1  0            999 V2000
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01881

> <SMILES>
C[C@H](O)C[C@@](C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=OMXLSJPESIOAGG-NTSWFWBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.40093097271388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
134.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-methylpentane-1,2,4-triol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.0819025906666666

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
134.1736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.238549159604936

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.977442069873941

> <JCHEM_PKA_STRONGEST_BASIC>
-2.550668703616865

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
34.4385

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-2-methylpentane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methylpentane-1,2,4-Triol

$$$$


name: M2C
definition_checksum: 6319a7afb1c7118db3c5dd75ebb62374
format: sdf
definition:
M2C
  Mrv0541 02231215482D          

 16 16  0  0  0  0            999 V2000
    0.0518    0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.4296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0682   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.0171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -1.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01882

> <SMILES>
[H][C@](N)(CCSC)C(O)(O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1

> <INCHI_KEY>
InChIKey=JPZQHIBHGCCNKS-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.86774344531331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.093248456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)-1-(pyridin-2-yl)butane-1,1-diol

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.19875768737622174

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MASS>
228.311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.076780440769992

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.237104940260403

> <JCHEM_PKA_STRONGEST_BASIC>
8.389613093801824

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
60.93980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)-1-(pyridin-2-yl)butane-1,1-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol

$$$$


name: SD2
definition_checksum: 13980f37aaaa6fb77c4a829d0900563e
format: sdf
definition:
SD2
  Mrv0541 02231215482D          

 35 36  0  0  0  0            999 V2000
   -5.2422    0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    1.0964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3843   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -0.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    1.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1547    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -0.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6405   -1.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -2.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -3.0191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205   -0.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    0.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    1.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -0.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 33  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 25  1  0  0  0  0
 19 35  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01883

> <SMILES>
[H][C@@](CCSC)(NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)CS)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=LNLWXWOYQHAKTD-ULQDDVLXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.32769533309688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
482.16576147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30N4O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylacetamido)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
-0.13642489666666763

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
482.617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.778053093237325

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.174695311383678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.425166498300434

> <JCHEM_POLAR_SURFACE_AREA>
141.82999999999998

> <JCHEM_REFRACTIVITY>
125.565

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylacetamido)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01883

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Sulfanylacetyl)Tyrosylprolylmethioninamide

$$$$


name: A3M
definition_checksum: 76b94f2528d5b32b96370360d548c7c5
format: sdf
definition:
A3M
  Mrv0541 02231215482D          

 13 13  0  0  0  0            999 V2000
    0.9744    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -0.5994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7398   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -0.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 13  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01884

> <SMILES>
[H][C@](N)(C(C)C)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1

> <INCHI_KEY>
InChIKey=IHBAVXVTGLANPI-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7760812142278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.141913208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.3549908909999999

> <ALOGPS_LOGS>
0.16

> <JCHEM_MASS>
170.252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.507123239286798

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
48.649499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One

$$$$


definition_checksum: 749efde73661e29ff1e1d71e15476c60
format: sdf
definition:
  Mrv0541 02231215482D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01885

> <SMILES>
OC[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5+/m1/s1

> <INCHI_KEY>
InChIKey=PHOQVHQSTUBQQK-MBMOQRBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.581543232867482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
178.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.745273186

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
178.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.052238160862654

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618472493037629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98908460439549

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
34.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-galctopyranosyl-1-on

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Galctopyranosyl-1-On

$$$$


definition_checksum: c76a2880a02eb7919a33fe934032cbb2
format: sdf
definition:
  Mrv0541 02231215482D          

 45 49  0  0  1  0            999 V2000
    2.0577   -6.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -5.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -5.2219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4219   -4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -4.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4309   -5.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -5.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -3.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -4.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -3.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8641   -2.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -3.5968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2143   -4.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -2.9732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2143   -2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   -3.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5646   -3.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -5.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646   -1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -2.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -2.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9977   -1.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2377   -0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3232   -2.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 45  1  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01887

> <SMILES>
OC[C@H]1C[C@H](CO1)NC(=O)[C@@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27-,28-,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
InChIKey=HLBCBFBFJWGTFR-BPFPTIRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66040382980196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
620.273380888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H40N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(3R,5R)-5-(hydroxymethyl)oxolan-3-yl]hexanediamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.943881540333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
620.6894

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.742279399417146

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.159886003639308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9412022590914386

> <JCHEM_POLAR_SURFACE_AREA>
166.81

> <JCHEM_REFRACTIVITY>
163.4313

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor BEA369

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor BEA369

$$$$


definition_checksum: 27055433fbdb4caafda4886f086a750c
format: sdf
definition:
  Mrv0541 02231215482D          

 33 36  0  0  0  0            999 V2000
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -3.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -3.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01888

> <SMILES>
CC(C)C1=C2N=C(N[C@H]3CC[C@H](N)CC3)C=C(NC3=CC=C(C=C3)S(=O)(=O)N(C)C)N2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-

> <INCHI_KEY>
InChIKey=MDIWBYRNTPTYQI-QAQDUYKDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.03769876098742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
471.241644025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H33N7O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl-4-{[3-(propan-2-yl)-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8534873220000003

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
471.619

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.422554116376386

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.550739819867392

> <JCHEM_PKA_STRONGEST_BASIC>
10.45136934133809

> <JCHEM_POLAR_SURFACE_AREA>
117.64999999999998

> <JCHEM_REFRACTIVITY>
142.5037

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-isopropyl-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-(Trans-4-Aminocyclohexylamino)-3-Isopropylpyrazolo[1,5-a]Pyrimidin-7-Ylamino]-N,N-Dimethylbenzenesulfonamide

$$$$


name: ATE
definition_checksum: 9e1a671f04b02696663c32775c88e13c
format: sdf
definition:
ATE
  Mrv0541 02231215482D          

 25 28  0  0  0  0            999 V2000
    3.2286    0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.3291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1362   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5407    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5119   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.1065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3002   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2714    1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    0.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0151    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -0.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1123   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    1.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  6  0  0  0
  7 13  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  6  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  6  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01889

> <SMILES>
[H][C@@]12CC=C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@]([H])(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=KRVXMNNRSSQZJP-PHFHYRSDSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66968249474358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
274.229665582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10R,11S,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-ol

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.072646241333334

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
274.4409

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29639632111979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356956249142204

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
84.23230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
androstenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
16,17-Androstene-3-Ol

$$$$


definition_checksum: 231d42c49e309747d17092a72eb81207
format: sdf
definition:
  Mrv0541 02231215482D          

 60 63  0  0  1  0            999 V2000
   23.5805   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1680    0.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3430    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9305   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1055   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6930    0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6930   -1.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8680   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4555   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6305   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2180   -2.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3930   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9805   -1.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9805   -3.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3930   -3.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555   -3.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7430   -2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7430   -3.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1555   -4.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9180   -3.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5055   -3.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5055   -4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6805   -4.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1055   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9305   -1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3430   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1680   -2.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5805   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1680   -3.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4055   -3.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8180   -2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8180   -3.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4055   -4.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6430   -3.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.0555   -3.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0555   -4.7090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.6430   -5.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8805   -4.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2930   -5.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5805    1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2449    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8580    2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5725    1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3571    2.1549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5286    2.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3132    3.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9263    2.6648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7109    2.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3240    2.3677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1087    2.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1525    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3679    1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7548    1.8578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5833    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9702    1.6029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7986    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0140    0.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8425   -0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4009    1.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1460    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40  2  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 47 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 40 59  1  0  0  0  0
 43 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01890

> <SMILES>
C[C@H](CCC(=O)N(CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23+,24+,25+,26+,27+,28+,29-,30-,31-,33-,34-,35+,36+,37+,38+,41+,42-/m1/s1

> <INCHI_KEY>
InChIKey=OJSUWTDDXLCUFR-YVKIRAPASA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
94.25060586572734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
861.519818745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H75N3O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-N-{3-[(4R)-4-[(1S,2S,5S,7S,10R,11S,14S,15R,16R)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-{3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamido]propyl}pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanamide

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-4.777483354666664

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
862.056

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.221676186457403

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70189721084371

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5179021185664814

> <JCHEM_POLAR_SURFACE_AREA>
321.27000000000004

> <JCHEM_REFRACTIVITY>
216.58500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxy-bigchap

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxy-Bigchap

$$$$


name: INT
definition_checksum: de518e80f1cf89d62f95d7d9e4b92e85
format: sdf
definition:
INT
  Mrv0541 02231215482D          

 36 37  0  0  0  0            999 V2000
   -2.7790    0.2153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7790    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.1972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3500    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    0.2153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    0.2153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5079    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -0.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  0  0  0
  1 34  1  6  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  6  0  0  0
 12 35  1  6  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 36  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01891

> <SMILES>
[H][C@@](CO)(CC1=CC=CC=C1)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=QLOIOASGERKBSU-NYVOZVTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58183206587493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
455.242021181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H33N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.734408598

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
455.5466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573235245872056

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.459724285019245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.758515415905314

> <JCHEM_POLAR_SURFACE_AREA>
116.76

> <JCHEM_REFRACTIVITY>
124.5193

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tl-3-093

$$$$


definition_checksum: 65fa5e1a3f13d7b2a17016fe213735e8
format: sdf
definition:
  Mrv0541 02231215482D          

 34 37  0  0  1  0            999 V2000
   -3.3157    2.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    2.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8426    1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    0.9000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2867    1.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    0.9000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    1.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    1.5901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7358    2.3045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0714    3.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    1.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745    1.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883    0.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    0.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854   -0.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5473    0.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9063    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4583   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2653   -0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5202    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9682    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1612    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01893

> <SMILES>
O[C@H]1[C@H](CO[P@](O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14+,17+/m0/s1

> <INCHI_KEY>
InChIKey=MRHGMAGSDAQUFH-HVOFVXBASA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89386311512341

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
517.076364941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N5O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-[6-(benzylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-3.232843526942365

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
517.3237

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.593829012119172

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771842668629266

> <JCHEM_PKA_STRONGEST_BASIC>
4.850554599418442

> <JCHEM_POLAR_SURFACE_AREA>
218.60999999999999

> <JCHEM_REFRACTIVITY>
115.04740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N6-Benzyl Adenosine-5'-Diphosphate

$$$$


definition_checksum: cd43df10d8f65036e9fea363722c70ad
format: sdf
definition:
  Mrv0541 02231215482D          

 21 21  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01894

> <SMILES>
CC(=O)N[C@H]1[C@H](O)C[C@](O)(O[C@@H]1[C@@H](O)[C@@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m1/s1

> <INCHI_KEY>
InChIKey=SQVRNKJHWKZAKO-LLYCPFJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.08558842185637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
309.105981211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,6S)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5639375190000004

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
309.2699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107002534745776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9967961479730394

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37947152477492263

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
63.781400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-sialic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-N-Acetyl-Alpha-D-Neuraminic Acid

$$$$


definition_checksum: 9b5162e0e8ac602cc8579ad64e0cdd63
format: sdf
definition:
  Mrv0541 02231215482D          

 31 33  0  0  1  0            999 V2000
   -6.4907    3.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    2.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6341    2.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    3.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01895

> <SMILES>
N[C@@H](CC(O)=O)C(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6-,9-,10+,13+/m0/s1

> <INCHI_KEY>
InChIKey=QPBSGQWTJLPZNF-OQIRQZMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
40.013854584092634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
462.09002737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N6O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-4-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-6.078701185732644

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
462.3086

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.358299912240244

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7672023814892208

> <JCHEM_PKA_STRONGEST_BASIC>
7.486294612036903

> <JCHEM_POLAR_SURFACE_AREA>
255.45999999999995

> <JCHEM_REFRACTIVITY>
97.10900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-4-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01895

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aspartyl-Adenosine-5'-Monophosphate

$$$$


definition_checksum: 8aa85d0973faa84d87c9850e9a08cd3a
format: sdf
definition:
  Mrv0541 02231215482D          

 10 10  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01896

> <SMILES>
NC1=CC=CC(=C1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2

> <INCHI_KEY>
InChIKey=JMZFEHDNIAQMNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.426594988388539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
137.064808971

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8BNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminophenyl)boronic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.8565999999999998

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
136.944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.083731195887195

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.787966083315016

> <JCHEM_PKA_STRONGEST_BASIC>
3.1215054718426485

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
35.3039

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminophenylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
M-Aminophenylboronic Acid

$$$$


definition_checksum: eefa9931ab40ea0a222ecf7d1f370071
format: sdf
definition:
  Mrv0541 02231215482D          

 34 39  0  0  0  0            999 V2000
    0.1489   -0.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -1.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -1.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -0.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    2.4122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4624    2.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    3.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721    4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322    5.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    3.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    3.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    3.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    2.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    3.7470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01897

> <SMILES>
O=C1NNC(=O)C2=CC(=CC=C12)[N+]1=NC(\C=C\C2=CC=CC=C2)=NN1C1=NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+

> <INCHI_KEY>
InChIKey=BEIGFKLRGRRJJA-JLHYYAGUSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.476639857626004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
466.108618481

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C24H16N7O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-3H-1,2$l^{5},3,4-tetrazol-2-ylium

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.283925808528253

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
466.495

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.644276168644463

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.006553797234105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5353291127260492

> <JCHEM_POLAR_SURFACE_AREA>
105.67999999999999

> <JCHEM_REFRACTIVITY>
151.03329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-1,2$l^{5},3,4-tetrazol-2-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2f-Benzothiazolyl)-5-Styryl-3-(4f-Phthalhydrazidyl)Tetrazolium Chloride

$$$$


definition_checksum: 074bb085316c0aa01f025b6a32f11809
format: sdf
definition:
  Mrv0541 02231215482D          

 11 10  0  0  1  0            999 V2000
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01898

> <SMILES>
C[C@@H](CC(O)=O)[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m0/s1

> <INCHI_KEY>
InChIKey=FHJNAFIJPFGZRI-WVZVXSGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.980393551757668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
161.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.880448095742066

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
161.1558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.389048516567919

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0174648875913266

> <JCHEM_PKA_STRONGEST_BASIC>
9.600715234643976

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
35.7593

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-amino-3-methylpentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2s,3r-2-Amino-3-Methylpentanedioic Acid

$$$$


definition_checksum: 39a5ea59c8417e1906475c625c8129b7
format: sdf
definition:
  Mrv0541 02231215482D          

 15 15  0  0  1  0            999 V2000
    1.5783    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01899

> <SMILES>
N[C@@H](CC1=C[NH+]=CN1P(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1

> <INCHI_KEY>
InChIKey=VOHVXLVXSYAFOA-YFKPBYRVSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.803779119019637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
236.043631989

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H11N3O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S)-2-amino-2-carboxyethyl]-1-phosphono-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-6.013042908874861

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
236.1424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.627817007170382

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5591221590572424

> <JCHEM_PKA_STRONGEST_BASIC>
8.984893186641667

> <JCHEM_POLAR_SURFACE_AREA>
139.92000000000002

> <JCHEM_REFRACTIVITY>
49.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nd1-phosphonohistidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nd1-Phosphonohistidine

$$$$


definition_checksum: b6f64607936ef167ac2d11548c9db6ab
format: sdf
definition:
  Mrv0541 02231215482D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01900

> <SMILES>
CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.974244489174936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
92.062600256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylbenzene

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.486667205333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
92.1384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.0992

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Toluene

$$$$


definition_checksum: e58468b5ab396b9318656d42b375edaf
format: sdf
definition:
  Mrv0541 02231215482D          

 55 56  0  0  1  0            999 V2000
    0.9879   -2.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.8376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -1.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0319    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0938    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1978    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    1.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    2.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    1.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    2.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7484   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -2.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -2.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -3.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5432   -1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -1.8313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -2.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -2.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    0.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0979    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    0.0773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.9140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0103    2.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    2.8702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    3.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.1840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    2.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1341    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    0.0017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
 26 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
 44 50  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01901

> <SMILES>
OS(=O)(=O)OC[C@@H]1O[C@](COS(O)(=O)=O)(O[C@H]2O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5+,6+,7-,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=WEPNHBQBLCNOBB-FZJVNAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
73.06801154271774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
981.770727994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O35S8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-4.088948819666666

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
982.802

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
-3.043797098617551

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.418786192343034

> <JCHEM_POLAR_SURFACE_AREA>
536.4900000000001

> <JCHEM_REFRACTIVITY>
148.70850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose octasulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sucrose Octasulfate

$$$$


definition_checksum: cb837cbe0cfd493aeefbc26c48c42bc8
format: sdf
definition:
  Mrv0541 02231215492D          

  9  9  0  0  0  0            999 V2000
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01902

> <SMILES>
CCN1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3

> <INCHI_KEY>
InChIKey=GHAZCVNUKKZTLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.709616979035719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
127.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.41298754066666654

> <ALOGPS_LOGS>
0.68

> <JCHEM_MASS>
127.1412

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.726073701637684

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
31.9267

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethylsuccinimide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Ethyl-Pyrrolidine-2,5-Dione

$$$$


definition_checksum: 8232eafe6ec4110b9567f27ab21573c2
format: sdf
definition:
  Mrv0541 02231215492D          

 21 22  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01903

> <SMILES>
O[C@@H]1C[C@@H](O[C@H]1COP(O)(O)=O)N1C=C(Br)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=LHLHVDBXXZVYJT-DSYKOEDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.952164869978617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
385.951464529

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12BrN2O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.8126765109999996

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
387.078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.25145476887087

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.232757416298858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403443486600283

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
69.53710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-(5-bromo-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01903

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromo-2'-Deoxyuridine-5'-Monophosphate

$$$$


definition_checksum: d8f0a5f2eb17693fb34876800e880830
format: sdf
definition:
  Mrv0541 02231215492D          

 10  9  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01904

> <SMILES>
OC[C@H](O)[C@@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

> <INCHI_KEY>
InChIKey=HEBKCHPVOIAQTA-SCDXWVJYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.42176832306752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
152.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3r,4S)-pentane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.099683906666666

> <ALOGPS_LOGS>
0.64

> <JCHEM_MASS>
152.1458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.742189661908146

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.760078510562963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742034412471314

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
32.4411

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-xylitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Xylitol

$$$$


name: 123
definition_checksum: dee74b2c7a230146e946e3d83c6ec78a
format: sdf
definition:
123
  Mrv0541 02231215492D          

 21 23  0  0  0  0            999 V2000
    2.1602    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    0.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    1.6857    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0533   -0.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    0.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -1.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01905

> <SMILES>
COC1=CC=C(O)C(=C1)C1=NC2=C(N1)C=CC(=C2)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)/p+1

> <INCHI_KEY>
InChIKey=ZFCKHJJALHETHG-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.731087829529173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
283.119500744

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H15N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(2-hydroxy-5-methoxyphenyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.2901334438829677

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
283.3052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.630553397127365

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.079832296441397

> <JCHEM_PKA_STRONGEST_BASIC>
10.593620441150804

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000001

> <JCHEM_REFRACTIVITY>
100.9867

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[2-(2-hydroxy-5-methoxyphenyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Hydroxy-5-Methoxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine

$$$$


name: A45
definition_checksum: f166f62020b8c3473fbcccaf05bcf9ed
format: sdf
definition:
A45
  Mrv0541 02231215492D          

 20 22  0  0  0  0            999 V2000
    3.5214    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    1.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    1.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01906

> <SMILES>
NC1=NC2=NN(N=C2C(O)=N1)C1=CC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)

> <INCHI_KEY>
InChIKey=KNLLRZNGRRRPEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.658560917518436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
272.065788152

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}benzoic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
1.1637

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
272.2196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.29314307368797

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.898847488234917

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5282481139931114

> <JCHEM_POLAR_SURFACE_AREA>
140.04000000000002

> <JCHEM_REFRACTIVITY>
81.80789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-Benzoic Acid

$$$$


definition_checksum: 8f473a19f54faeb4d58f2353c9c41cee
format: sdf
definition:
  Mrv0541 02231215492D          

 45 48  0  0  1  0            999 V2000
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    3.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.8533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -5.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2051   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 30 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01908

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)P(O)(O)=O)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27+/m1/s1

> <INCHI_KEY>
InChIKey=MWEWSHNGVWABKG-SXOMAYOGSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
65.52159308355301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
637.218916277

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H36N3O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenoxy}acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.629400000000001

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MASS>
637.6167

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.518524630292216

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6111287317043064

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4302946098993732

> <JCHEM_POLAR_SURFACE_AREA>
182.57

> <JCHEM_REFRACTIVITY>
164.35149999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU85493

$$$$


definition_checksum: 5aac112ac622e3632d21b51e83509a7b
format: sdf
definition:
  Mrv0541 02231215492D          

 66 72  0  0  1  0            999 V2000
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    0.7035   -1.3391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0445   -1.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3644   -2.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1846   -0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    0.2632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4076   -0.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9283    0.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    0.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5592    0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    0.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2419   -0.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01909

> <SMILES>
OC[C@H]1O[C@H]2O[C@@H]3[C@H](CO)O[C@@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O[C@@H]6[C@H](CO)O[C@@H](O[C@@H]7[C@H](CO)O[C@@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
InChIKey=HFHDHCJBZVLPGP-KREQUGERSA-N

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
90.35599204328264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
972.31694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H60O30

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-10.625013874

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
972.8436

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.93902132267493

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559622382619425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
474.9000000000001

> <JCHEM_REFRACTIVITY>
194.47980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Cyclodextrin (Cyclohexa-Amylose)

$$$$


definition_checksum: 9a79fbaf1ff54357305fa03876fc94da
format: sdf
definition:
  Mrv0541 02231215492D          

 27 29  0  0  1  0            999 V2000
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 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01910

> <SMILES>
N[C@H](CC[C@@H](N)C(O)=O)C[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11-,14-/m1/s1

> <INCHI_KEY>
InChIKey=LMXOHSDXUQEUSF-CMDGEXLLSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63154923662805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
381.176066881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N7O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R)-2,5-diamino-6-[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-5.138679707504106

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
381.387

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.48129078946981

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9480808652263852

> <JCHEM_PKA_STRONGEST_BASIC>
10.180208209426675

> <JCHEM_POLAR_SURFACE_AREA>
208.65

> <JCHEM_REFRACTIVITY>
92.6784

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosyl-ornithine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01910

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosyl-Ornithine

$$$$


definition_checksum: f02a92c126b120f2784a632a92aeb9fe
format: sdf
definition:
  Mrv0541 02231215492D          

 43 47  0  0  0  0            999 V2000
   -0.2726   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -2.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -5.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -6.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
  6 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 34 40  2  0  0  0  0
 16 40  1  0  0  0  0
 40 41  1  0  0  0  0
 14 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01911

> <SMILES>
CCC1=C(C)C2=CC3=C(CC)C(C)=C(C=C4N=C(C=C5N\C(=C/C1=N2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-

> <INCHI_KEY>
InChIKey=YNWHQWMCLCANDI-YIYRCNGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.55916873720489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
580.304955788

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H40N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
7.2534603082257805

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
580.7165

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.167672218114583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7063687523052367

> <JCHEM_PKA_STRONGEST_BASIC>
5.025825054101628

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
168.61970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01911

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methylmesoporphyrin

$$$$


definition_checksum: a855b5b2d1a49eab01f61b5c6b77318e
format: sdf
definition:
  Mrv0541 02231215492D          

 19 23  0  0  0  0            999 V2000
   -0.2858    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    1.9223    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  6 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
  4 17  4  0  0  0  0
 17 18  4  0  0  0  0
  1 18  4  0  0  0  0
 16 19  4  0  0  0  0
  5 19  1  0  0  0  0
 12 19  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01912

> <SMILES>
c1ccn2[Pt]3n4ccccc4-c4cccc(-c2c1)n34

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3.Pt/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;/h1-11H;/q-1;+1/b14-12+;

> <INCHI_KEY>
InChIKey=SHCZSDBLJSVYIT-UNGNXWFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.76516886594401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
428.060071816

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11N3Pt

> <JCHEM_GHOSE_FILTER>
1

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.9326999999999996

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
428.352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
14.79

> <JCHEM_REFRACTIVITY>
74.9779

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2':6',2''-Terpyridine Platinum(Ii)

$$$$


definition_checksum: f73f6021442e3d7cad1cf4970d8c45f7
format: sdf
definition:
  Mrv0541 02231215492D          

 27 26  0  0  1  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9487    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01913

> <SMILES>
CC(C)CCCCCCCCCCCC[C@@H](C)CCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H56/c1-25(2)21-17-13-10-8-6-7-9-11-15-19-23-27(5)24-20-16-12-14-18-22-26(3)4/h25-27H,6-24H2,1-5H3/t27-/m1/s1

> <INCHI_KEY>
InChIKey=ZADHKSJXSZBQFB-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
55.81605769958895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
380.438201792

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H56

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R)-2,10,23-trimethyltetracosane

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
11.994431151666667

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MASS>
380.7335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
125.87199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipid fragment

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01913

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lipid Fragment

$$$$


definition_checksum: b52b090cb59220f45f5ef03385d9267b
format: sdf
definition:
  Mrv0541 02231215492D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01914

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=GZCGUPFRVQAUEE-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.27618055732347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.5683605629999993

> <ALOGPS_LOGS>
0.16

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.026745136455522

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.800943217723058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219876255926

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
37.3456

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glucose in linear form

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Glucose in Linear Form

$$$$


definition_checksum: 366f09738854fa01c18937ac38097de0
format: sdf
definition:
  Mrv0541 02231215492D          

  8  7  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01915

> <SMILES>
N[C@@H](CSO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=FXIRVRPOOYSARH-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.407978630322958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
137.014663785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(hydroxysulfanyl)propanoic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-3.1719369864331757

> <ALOGPS_LOGS>
0.40

> <JCHEM_MASS>
137.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.95665497590982

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8658558524872375

> <JCHEM_PKA_STRONGEST_BASIC>
8.688024607915173

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
30.0005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-hydroxycysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Hydroxycysteine

$$$$


definition_checksum: 3ec3d9fb14dd0a7e54e931901e390f43
format: sdf
definition:
  Mrv0541 02231215492D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01917

> <SMILES>
NCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2

> <INCHI_KEY>
InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.07024167652903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
88.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,4-diamine

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.845120264

> <ALOGPS_LOGS>
0.43

> <JCHEM_MASS>
88.1515

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.505115467408618

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
27.3786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
putrescine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Putrescine

$$$$


definition_checksum: 9e87077fb0ff90010dea594b729713ad
format: sdf
definition:
  Mrv0541 02231215492D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Te  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01918

> <SMILES>
C[Te]CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2Te/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

> <INCHI_KEY>
InChIKey=OKJWQADPGUWQAJ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.159773112920902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.935177157

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C3H5O2Te

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methyltellanyl)acetate

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.29469999999999996

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
200.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7985599303857462

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.167500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methyltellanyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[Methyltelluro]Acetate

$$$$


definition_checksum: 6c6ef025642ec99cea37df94afade8fa
format: sdf
definition:
  Mrv0541 02231215492D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01919

> <SMILES>
CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

> <INCHI_KEY>
InChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.321567480039405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanal

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.2077112103333332

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MASS>
86.1323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593955584289567

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944302342827888

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.5472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01919

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pentanal

$$$$


definition_checksum: 0dd85615c35442907662cabe52f08e42
format: sdf
definition:
  Mrv0541 02231215492D          

 21 22  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  6  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01920

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC=CC=C2[N+]([O-])=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=KUWPCJHYPSUOFW-SVNGYHJRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.085520780584176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
301.079766461

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.6584034096666662

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
301.2494

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196051353260835

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200035171321648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923528308155

> <JCHEM_POLAR_SURFACE_AREA>
145.2

> <JCHEM_REFRACTIVITY>
67.508

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose

$$$$


definition_checksum: 0d97fc3da049f23ba6a535f194160470
format: sdf
definition:
  Mrv0541 02231215492D          

 11 11  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01921

> <SMILES>
O\N=C1/NC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1

> <INCHI_KEY>
InChIKey=JDBSITHMKSTORG-FLRLBIABSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.374973881318926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
162.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,3S,4S,5R)-2-(hydroxyimino)piperidine-3,4,5-triol

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-2.7235190620000003

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MASS>
162.1439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.899573888876294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.73523676814617

> <JCHEM_PKA_STRONGEST_BASIC>
1.4819427524074036

> <JCHEM_POLAR_SURFACE_AREA>
105.31000000000002

> <JCHEM_REFRACTIVITY>
34.587799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,3S,4S,5R)-2-(hydroxyimino)piperidine-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xylose-Derived Lactam Oxime

$$$$


definition_checksum: 01cafed914f488c5aad9b5d6f9ff1671
format: sdf
definition:
  Mrv0541 02231215492D          

 35 37  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01922

> <SMILES>
OC[C@H]1N\C(=N/O)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5+,6-,7+,8-,9-,10-,11+,12+,13-,14+,15-,17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=AHRWQUNEPBVNOT-JUQSOTOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
48.51630857170636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
516.180268364

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32N2O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-6.895525295333333

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MASS>
516.4511

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.899579421064047

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32829112431481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
283.84

> <JCHEM_REFRACTIVITY>
105.37690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01922

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam

$$$$


definition_checksum: 876b3c45d09d76525609bbcd92bba621
format: sdf
definition:
  Mrv0541 02231215492D          

 13 12  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01923

> <SMILES>
C[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=YPXGTKHZRCDZTL-UOWFLXDJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00986976510235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
216.039889282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R)-2,3,4-trihydroxypentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.1763399713333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MASS>
216.1263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.518056782101324

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4922462692087004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0484843058274063

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
41.7703

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R)-2,3,4-trihydroxypentyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01923

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Xylulose 5-Phosphate

$$$$


definition_checksum: 4a46e3bd402926341898946ac25ca4c1
format: sdf
definition:
  Mrv0541 02231215492D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01924

> <SMILES>
ONC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)

> <INCHI_KEY>
InChIKey=VDEUYMSGMPQMIK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.330714380304267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxybenzamide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.820704383

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
137.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.594964089546416

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.65089522522492

> <JCHEM_PKA_STRONGEST_BASIC>
-5.138278079937229

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
36.900999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzhydroxamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzhydroxamic Acid

$$$$


name: BP3
definition_checksum: aa37f4b214a472ae1421f738804b9ee9
format: sdf
definition:
BP3
  Mrv0541 02231215502D          

 15 16  0  0  0  0            999 V2000
   -0.3924   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    0.5965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01925

> <SMILES>
OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H

> <INCHI_KEY>
InChIKey=SNGROCQMAKYWRE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.63715603456298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
220.029107239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9ClO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chlorophenyl)benzene-1,2-diol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.6173852109999998

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
220.652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456015260707762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.032542662222369

> <JCHEM_PKA_STRONGEST_BASIC>
-6.30538954441785

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
59.96080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-chlorophenyl)benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01925

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Chloro-Biphenyl-2,3-Diol

$$$$


definition_checksum: fb92b447e3b8012370ac6f8f0f4e9918
format: sdf
definition:
  Mrv0541 02231215502D          

 54 59  0  0  1  0            999 V2000
   -7.9405    5.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1189    5.4085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4841    6.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    6.9745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5418    7.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2496    7.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    7.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4154    8.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    9.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    9.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    8.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    7.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902    6.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    5.8520    0.0000 Fe  0  0  1  0  0  0  0  0  0  0  0  0
   -1.9395    5.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    4.8031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1377    4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    4.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    4.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134    4.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    4.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    4.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    3.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    4.4494    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1437    3.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2801    3.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7114    3.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786    4.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    5.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1289    5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    6.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    6.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774    5.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947    6.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768    7.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    7.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    5.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    5.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9506    3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6188    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047    4.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    5.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    7.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918    6.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  2 51  1  0  0  0  0
 28 52  1  6  0  0  0
 14 52  1  0  0  0  0
 12 53  1  0  0  0  0
  7 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01926

> <SMILES>
C[C@H]1C[C@H](O)N[C@@H]2CCCCN(O[Fe@@]34O[C@@H](\C=C\CCCCCCC(O)=O)[N@](CCCC[C@H](NC(=O)[C@H]5COC(=N5)C5=CC=CC=C5O3)C(=O)O1)O4)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6+;/t24-,26+,27-,28+,30-,31-;/m0./s1

> <INCHI_KEY>
InChIKey=FHVPNAZTTVYYAS-JSXYRWHJSA-M

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
78.09579886706808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
801.288364254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H51FeN5O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E)-9-[(1R,12R,15S,18S,20S,22R,30S,31S)-20-hydroxy-18-methyl-13,16,37-trioxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.1^{1,31}.1^{9,12}.1^{22,27}.0^{3,8}]octatriaconta-3,5,7,9(38)-tetraen-30-yl]non-8-enoic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.3316533912946236

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
801.661

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.351303417386859

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.883045794787882

> <JCHEM_PKA_STRONGEST_BASIC>
7.079847918325465

> <JCHEM_POLAR_SURFACE_AREA>
207.01999999999995

> <JCHEM_REFRACTIVITY>
186.42589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxymycobactin S

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxymycobactin S

$$$$


name: DQN
definition_checksum: 3a4912d9cccc9259259312691b8ed22f
format: sdf
definition:
DQN
  Mrv0541 02231215502D          

 12 12  0  0  0  0            999 V2000
    0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01927

> <SMILES>
CC1=C(C)C(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3

> <INCHI_KEY>
InChIKey=WAMKWBHYPYBEJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.930385678209582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
164.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetramethylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.6063157686666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
164.2011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.425296374816284

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
48.4572

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
duroquinone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Duroquinone

$$$$


name: HUP
definition_checksum: ba76b0981c7955129b34aac55ea82e08
format: sdf
definition:
HUP
  Mrv0541 02231215502D          

 19 21  0  0  0  0            999 V2000
    1.0512   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -2.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -1.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541    0.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0390    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838    1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7572    1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  1  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01928

> <SMILES>
[H][C@@]12CC3=C(C=CC(=O)N3)[C@@](N)(CC(C)=C1)\C2=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ZRJBHWIHUMBLCN-YQEJDHNASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.874401840829073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.141913208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.6177157886666669

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
242.3162

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.107823071185413

> <JCHEM_PKA_STRONGEST_BASIC>
9.093326822285933

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
75.79499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Huperaine A

$$$$


name: CLZ
definition_checksum: 31ff91cf203df3080bd036441094a7a5
format: sdf
definition:
CLZ
  Mrv0541 02231215502D          

 16 17  0  0  0  0            999 V2000
   -1.0186   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    1.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -1.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    1.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.4266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -1.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01929

> <SMILES>
NC1=C(C2=C(N)N=C(N)N=C2C=C1)[Cl](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClN5O2/c10-3-1-2-4-5(6(3)9(15)16)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)

> <INCHI_KEY>
InChIKey=AOIWFGJNGXKHGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.343639556701323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
241.036652232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chlorylquinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
1.1883411746666668

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
241.634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.61936557017685

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.162692458714506

> <JCHEM_PKA_STRONGEST_BASIC>
4.981003937880726

> <JCHEM_POLAR_SURFACE_AREA>
137.98

> <JCHEM_REFRACTIVITY>
60.85180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chlorylquinazoline-2,4,6-triamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloryl-2,4,6-Quinazolinetriamine

$$$$


definition_checksum: 839760f13774d67361f05196a509e353
format: sdf
definition:
  Mrv0541 02231215502D          

 10  9  0  0  1  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01930

> <SMILES>
CC(C)(CO)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1

> <INCHI_KEY>
InChIKey=OTOIIPJYVQJATP-BYPYZUCNSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.977705997171341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
147.06573384

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C6H11O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-3,3-dimethylbutanoate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.48710460333333305

> <ALOGPS_LOGS>
0.46

> <JCHEM_MASS>
147.1491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.75748740826327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.963302291289117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7868824038873443

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
44.8453

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-pantoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dihydroxy-3,3-Dimethyl-Butyrate

$$$$


name: DK1
definition_checksum: 67a567b5526f1d372bc17ff97dbe3848
format: sdf
definition:
DK1
  Mrv0541 02231215502D          

 16 17  0  0  0  0            999 V2000
   -2.4264    0.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.8860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.5890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01931

> <SMILES>
OC(=O)C1=NC2=CC(Cl)=CC(Cl)=C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=BGKFPRIGXAVYNX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6914188719283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.964648445

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H5Cl2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.0788577359999993

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
258.058

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.425089836318154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.818082217747947

> <JCHEM_PKA_STRONGEST_BASIC>
0.5864724242802628

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
58.45400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dcka, 5,7-Dichlorokynurenic Acid

$$$$


definition_checksum: 7e9ed483b6af3870e3e244c75b4bbb7b
format: sdf
definition:
  Mrv0541 02231215502D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  2  6  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01932

> <SMILES>
Cc1ccnc1

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.854629339725886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
80.050024197

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpyrrole

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.9401204756666668

> <ALOGPS_LOGS>
0.53

> <JCHEM_MASS>
80.1078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.012403014730979

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
24.599299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylpyrrole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methylpyrrole

$$$$


definition_checksum: 485d4da250a78f66bc15e2294ee45f23
format: sdf
definition:
  Mrv0541 02231215502D          

 36 43  0  0  1  0            999 V2000
    5.1511    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    2.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    1.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0163    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    0.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6680    0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    0.4010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2350    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1999    1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663   -0.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825   -1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -3.3610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0525   -3.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -3.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -3.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
  5 29  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01933

> <SMILES>
CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3[C@H](O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18+,25-,27+,28-/m1/s1

> <INCHI_KEY>
InChIKey=PBCZSGKMGDDXIJ-XMCQDBRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.2804118208352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
482.19540534

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H26N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6S,18S)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-16-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.420483557396172

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
482.5304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.350996242662475

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.900152453019313

> <JCHEM_PKA_STRONGEST_BASIC>
9.524155219892371

> <JCHEM_POLAR_SURFACE_AREA>
89.68

> <JCHEM_REFRACTIVITY>
133.40200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxystaurosporine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01933

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Hydroxystaurosporine

$$$$


definition_checksum: 57c17756c6729651ae5ce09e9d341bf4
format: sdf
definition:
  Mrv0541 02231215502D          

 59 61  0  0  1  0            999 V2000
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2920   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4367   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.8657   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 32 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
 41 57  1  6  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01934

> <SMILES>
CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC=C(O)C(=C2)C2=CC(C[C@H](NC(=O)[C@@H](C)NC1=O)C(O)=O)=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26-,31+,32-,37+/m1/s1

> <INCHI_KEY>
InChIKey=YFSXYWAZCKMYJN-IRWFPOEQSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
88.1734930040774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
824.432006792

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H60N6O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,11R,14S)-14-{2-[(2R)-2-[(2R)-2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.0241629203333344

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
824.9594

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.677063920800661

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535352999210764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
255.00999999999996

> <JCHEM_REFRACTIVITY>
216.7778

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,11R,14S)-14-{2-[(2R)-2-[(2R)-2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-N-(10-Methylundecanoyl)-D-Seryl-L-Alanyl-N~1~-[(7s,10s,13s)-13-Carboxy-3,18-Dihydroxy-10-Methyl-8,11-Dioxo-9,12-Diazatricyclo[13.3.1.1~2,6~]Icosa-1(19),2(20),3,5,15,17-Hexaen-7-Yl]-N~1~-Methylglycinamide

$$$$


name: RRT
definition_checksum: 2eb8ef45de13c10582e559b0a97da351
format: sdf
definition:
RRT
  Mrv0541 02231215502D          

 18 18  0  0  0  0            999 V2000
    0.5113   -1.0211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    0.2164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9176    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    0.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  6  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01935

> <SMILES>
[H][C@](CS)(CC1=CC=CC=C1)NC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=REPVVNYZORKKPQ-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.66842840319098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.077264041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl}acetic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5638774999999996

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
253.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.040148222970005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.112389816259238

> <JCHEM_PKA_STRONGEST_BASIC>
-5.383332072581178

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
67.21940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid

$$$$


definition_checksum: f68f93bcf3777c7c2cb081b06df1d735
format: sdf
definition:
  Mrv0541 02231215502D          

 10 10  0  0  1  0            999 V2000
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01936

> <SMILES>
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m1/s1

> <INCHI_KEY>
InChIKey=HMFHBZSHGGEWLO-MBMOQRBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.680551387500547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.85

> <JCHEM_MASS>
150.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.899514700313038

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30569577774193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811390578102284

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.960899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01936

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ribose

$$$$


definition_checksum: 9a3c16d91bbe4232d88a98f6cd78732b
format: sdf
definition:
  Mrv0541 02231215502D          

 24 26  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    1.1213    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    1.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01937

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2OP(O)(O)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=WTIFIAZWCCBCGE-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.326298449534647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
363.057998961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S)-2-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.7219660460304946

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
363.2206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.71694471540646

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6309952715940996

> <JCHEM_PKA_STRONGEST_BASIC>
1.7028732363873698

> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999997

> <JCHEM_REFRACTIVITY>
75.49399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01937

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-2'-Monophosphate

$$$$


name: HBN
definition_checksum: d5f18bea8e8ed3a1b101288c51ef5ff3
format: sdf
definition:
HBN
  Mrv0541 02231215502D          

 22 24  0  0  0  0            999 V2000
   -1.7400    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -1.4536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -0.6286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4034   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -0.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -1.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  6  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01938

> <SMILES>
[H][C@@](N)(CC1=CN=CN1)C(=O)NC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=DKDILZBBFKZMRO-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.460165665892735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
280.132411154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-(naphthalen-2-yl)propanamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.0742233419999998

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
280.3244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.402219810587418

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.745213771563051

> <JCHEM_PKA_STRONGEST_BASIC>
8.01162261983542

> <JCHEM_POLAR_SURFACE_AREA>
83.8

> <JCHEM_REFRACTIVITY>
82.7865

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(3H-imidazol-4-yl)-N-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Histidine Beta Naphthylamide

$$$$


name: ABI
definition_checksum: 05105dae41182e3bcbecb8d3a2ed79ed
format: sdf
definition:
ABI
  Mrv0541 02231215502D          

 12 13  0  0  0  0            999 V2000
    0.3102    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    1.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    0.0076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.0723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01939

> <SMILES>
NC(=[NH2+])C1=CC2=C(C=C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1

> <INCHI_KEY>
InChIKey=UHGFPMUGEQINGV-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.751650755233342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
161.082721308

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C8H9N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(1H-1,3-benzodiazol-6-yl)methylidene]azanium

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.19050144982506098

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
161.1839

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.76875337879388

> <JCHEM_PKA_STRONGEST_BASIC>
10.917419654537735

> <JCHEM_POLAR_SURFACE_AREA>
80.28999999999999

> <JCHEM_REFRACTIVITY>
57.440999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino(3H-1,3-benzodiazol-5-yl)methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Amidino-Benzimidazole

$$$$


definition_checksum: bb97f741f355cc7c33599ad650907a9d
format: sdf
definition:
  Mrv0541 02231215502D          

 35 38  0  0  1  0            999 V2000
   -0.6941   -1.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -5.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -6.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6652   -6.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -7.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -7.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -7.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -7.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -6.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7969   -5.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878   -7.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -5.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778   -5.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -5.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -4.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -4.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1449   -4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0219   -3.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9128   -4.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0358   -5.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8038   -5.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4488   -5.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3258   -4.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5579   -3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349   -3.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01940

> <SMILES>
OC1=CC=C(C=C1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24+/m0/s1

> <INCHI_KEY>
InChIKey=SQLYTJZXRRDERK-LADGPHEKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91946732871561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
474.179086574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H26N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.1822786106077166

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
474.5051

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.609088028398586

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.975414809945697

> <JCHEM_PKA_STRONGEST_BASIC>
9.648949535118653

> <JCHEM_POLAR_SURFACE_AREA>
124.96

> <JCHEM_REFRACTIVITY>
130.29049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol Analog 2

$$$$


definition_checksum: b4c6dcee725153e4c354bf071cd9c1af
format: sdf
definition:
  Mrv0541 02231215502D          

 27 30  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -3.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01941

> <SMILES>
CC1=CC2=C(C=C1C1(CC1)C1=CC=C(C=N1)C(O)=O)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)

> <INCHI_KEY>
InChIKey=SLXTWXQUEZSSTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11982622529071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
363.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
5.816521129660029

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MASS>
363.4926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.928820403071759

> <JCHEM_PKA_STRONGEST_BASIC>
2.5287561315155673

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
118.80919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydronaphthalen-2-Yl)Cyclopropyl]Pyridine-3-Carboxylic Acid

$$$$


definition_checksum: 67a1f1352fead0db74a5e6e5f6739837
format: sdf
definition:
  Mrv0541 02231215502D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01942

> <SMILES>
OC=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

> <INCHI_KEY>
InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.3740579149165244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
46.005479308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.2720444223333333

> <ALOGPS_LOGS>
1.02

> <JCHEM_MASS>
46.0254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2691179843154865

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
8.1532

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01942

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Formic Acid

> <SYNONYMS>
Aminic acid; Formylic acid; Hydrogen carboxylic acid

$$$$


name: BIT
definition_checksum: 9ff60cee2aebc122585bbf699b06c94e
format: sdf
definition:
BIT
  Mrv0541 02231215502D          

 22 25  0  0  0  0            999 V2000
    0.3399    2.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    0.9128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3745    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  6  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01944

> <SMILES>
CC1=CC=C2N=C3N(CC[C@@]3(O)C(=O)C2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1

> <INCHI_KEY>
InChIKey=LZAXPYOBKSJSEX-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.726667238416297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
292.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS)-3a-hydroxy-6-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.8795248213333338

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
292.3318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.537417038192183

> <JCHEM_PKA_STRONGEST_BASIC>
2.7314534945637896

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
87.24510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-blebbistatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01944

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-blebbistatin

$$$$


definition_checksum: e5b204fad5a910b0a523f50d1b31b0a3
format: sdf
definition:
  Mrv0541 02231215502D          

 22 23  0  0  1  0            999 V2000
    0.5420    0.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9788   -2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -3.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0184   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -4.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -5.0437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7196   -5.8283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2295   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -4.2117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5663   -5.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1143   -3.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  CHG  4   6  -1   9   1  16  -1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01945

> <SMILES>
NC(=O)C1=C([O-])N(C[NH2+]1)[C@@H]1O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h3,5-6,9,11,13-14,16H,1-2H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=NTDZCJUPKJXMLU-BZKDHIKHSA-L

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.267686306263432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
339.046765573

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C9H14N3O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamoyl-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-2,3-dihydro-1H-imidazol-1-ium-4-olate

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-3.353882983349956

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
339.1959

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251345345625333

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.257862624082958

> <JCHEM_PKA_STRONGEST_BASIC>
0.08113065506709083

> <JCHEM_POLAR_SURFACE_AREA>
208.10999999999999

> <JCHEM_REFRACTIVITY>
97.63089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-carbamoyl-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-1,2-dihydroimidazol-1-ium-4-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01945

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate

$$$$


name: BI8
definition_checksum: 9929ad337954546d7e37c24874fbc46a
format: sdf
definition:
BI8
  Mrv0541 02231215502D          

 30 34  0  0  0  0            999 V2000
    0.9385   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    2.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    2.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01946

> <SMILES>
CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)

> <INCHI_KEY>
InChIKey=UQHKJRCFSLMWIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9395455497618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
398.174275968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H22N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
1.6893204933484862

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
398.4571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.6138182001743

> <JCHEM_PKA_STRONGEST_BASIC>
10.406616775604393

> <JCHEM_POLAR_SURFACE_AREA>
82.05000000000001

> <JCHEM_REFRACTIVITY>
117.03719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(3-aminopropyl)indol-3-yl]-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[1-(3-Aminopropyl)-1h-Indol-3-Yl]-4-(1-Methyl-1h-Indol-3-Yl)-1h-Pyrrole-2,5-Dione

$$$$


name: 262
definition_checksum: 8a3ebb21448130472400c6008834ff78
format: sdf
definition:
262
  Mrv0541 02231215502D          

 13 13  0  0  0  0            999 V2000
    1.5657    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.0672    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    1.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01947

> <SMILES>
OP(O)(=O)OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=BYNSFVCWJXZPOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.333977022216665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
202.003109846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-formylphenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.7283176933333334

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
202.1012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.7203914033288985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.754495324461658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.300539619649049

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
45.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-formylphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01947

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78262

$$$$


definition_checksum: 439167bda3a2003ecba251a37b0791df
format: sdf
definition:
  Mrv0541 02231215512D          

 33 37  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01948

> <SMILES>
FC1=CC=C(C(F)=C1)C1=CC(=CC2=C1CCC(=O)N2C1=C(Cl)C=CC=C1Cl)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2

> <INCHI_KEY>
InChIKey=VXIYTVJEIXMAQF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29699889644928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
486.10772516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H22Cl2F2N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.284426869666666

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MASS>
487.368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.584743995341746

> <JCHEM_PKA_STRONGEST_BASIC>
10.043655775690386

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
127.67899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-3,4-dihydroquinolin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01948

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One

$$$$


definition_checksum: e751c78bec2a16e1cd7182601e59facd
format: sdf
definition:
  Mrv0541 02231215512D          

 10  9  0  0  1  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01949

> <SMILES>
CNC(=O)[C@@H](N)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=BPKJNEIOHOEWLO-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.487237707056998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
144.126263144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N,3,3-trimethylbutanamide

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.10351820866666686

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MASS>
144.2147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.28001431151293

> <JCHEM_PKA_STRONGEST_BASIC>
8.235640338124016

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
40.609899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N,3,3-trimethylbutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01949

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-N,3,3-Trimethylbutanamide

$$$$


name: TMU
definition_checksum: 542d1aab368fc1f75e40ad74987ff10f
format: sdf
definition:
TMU
  Mrv0541 02231215512D          

 21 22  0  0  0  0            999 V2000
   -1.6360    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    1.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    0.5022    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    1.1696    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0978   -0.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797   -1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   8   1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01950

> <SMILES>
COC1=CC=C(CNC(=O)NC2=NC=C(S2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)

> <INCHI_KEY>
InChIKey=YAEMHJKFIIIULI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.900673403052195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.057925582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.1169115133333336

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
308.313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.450363986580037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.171684085898656

> <JCHEM_POLAR_SURFACE_AREA>
109.07000000000001

> <JCHEM_REFRACTIVITY>
76.7365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-Methoxybenzyl)-N'-(5-Nitro-1,3-Thiazol-2-Yl)Urea

$$$$


name: GPI
definition_checksum: ec31aeda8fc721eab43e42b05b741e64
format: sdf
definition:
GPI
  Mrv0541 02231215512D          

 27 28  0  0  0  0            999 V2000
   -0.3541    0.2193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1077   -0.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    1.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  1  0  0  0
  1 27  1  6  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01951

> <SMILES>
[H][C@]1(CCCN1C(=O)C(=O)C(C)(C)CC)C(=O)OCCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=OQAHHWOPVDDWHD-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.479466421602226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
360.204907394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.4320502423333337

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
360.4473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.934436009839176

> <JCHEM_POLAR_SURFACE_AREA>
76.57000000000001

> <JCHEM_REFRACTIVITY>
97.86039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gpi-1046

$$$$


definition_checksum: 35f54e8542862623a626977c8021ba76
format: sdf
definition:
  Mrv0541 02231215512D          

 12 14  0  0  0  0            999 V2000
    0.7478   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  6 10  4  0  0  0  0
 10 11  4  0  0  0  0
  3 11  4  0  0  0  0
 11 12  4  0  0  0  0
  1 12  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01952

> <SMILES>
c1cn2cnc3ncnc3c2n1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.660570377044921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
158.046670153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
imidazo[2,1-f]purine

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.6050074116666668

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
158.1402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.650713774587197

> <JCHEM_POLAR_SURFACE_AREA>
55.97

> <JCHEM_REFRACTIVITY>
43.732699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,N6-ethenoadenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01952

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,N6-Ethenoadenine

$$$$


name: L12
definition_checksum: d1db949bf3147f03876eb6230d3c2c9f
format: sdf
definition:
L12
  Mrv0541 02231215512D          

 17 19  0  0  0  0            999 V2000
    0.1345    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -2.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    1.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01953

> <SMILES>
C(CC1=CC=NC=C1)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2

> <INCHI_KEY>
InChIKey=UUEYCHLWAOBOHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.205250100222646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(pyridin-4-yl)ethyl]-1H-indole

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.390698074

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
222.2851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.278549459301434

> <JCHEM_PKA_STRONGEST_BASIC>
5.671492756174717

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
69.32580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(pyridin-4-yl)ethyl]-1H-indole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor of P38 Kinase

$$$$


name: ROL
definition_checksum: 417d16c6421f574b8104ff7d7bcd1be5
format: sdf
definition:
ROL
  Mrv0541 02231215512D          

 21 23  0  0  0  0            999 V2000
    0.3291   -1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -2.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9966   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -3.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -3.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -1.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  7  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01954

> <SMILES>
[H][C@]1(CNC(=O)C1)C1=CC(OC2CCCC2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=HJORMJIFDVBMOB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.01653953153803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.958526836

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
275.3428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.282769822155451

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3210946772052803

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
76.16410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-rolipram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01954

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(Cyclopentyloxy)-4-Methoxyphenyl]-2-Pyrrolidinone

$$$$


definition_checksum: d541f3131aa76f26d9dcfc6992427001
format: sdf
definition:
  Mrv0541 02231215512D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01955

> <SMILES>
OCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

> <INCHI_KEY>
InChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.157657123518641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,4-diol

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.6313566706666667

> <ALOGPS_LOGS>
0.87

> <JCHEM_MASS>
90.121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.277884304369756

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.669728393297191

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3741902806683832

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
24.063599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-butanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Butanediol

$$$$


definition_checksum: b414e9973d44519a304f85665525b625
format: sdf
definition:
  Mrv0541 02231215512D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01956

> <SMILES>
NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

> <INCHI_KEY>
InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.824350988998518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
125.014663785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-2.6146873946423876

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MASS>
125.147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4937847370487942

> <JCHEM_PKA_STRONGEST_BASIC>
9.343935759428495

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
24.605100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
taurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01956

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminoethanesulfonic Acid

$$$$


definition_checksum: 7ef1c57b51e83805ed792f7e90ff87b9
format: sdf
definition:
  Mrv0541 02231215512D          

  8  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01957

> <SMILES>
OC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H

> <INCHI_KEY>
InChIKey=HORNXRXVQWOLPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.00442842939685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
128.002892489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chlorophenol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.2737251706666664

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
128.556

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.794964016336937

> <JCHEM_PKA_STRONGEST_BASIC>
-6.299167895760955

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chlorophenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Chlorophenol

$$$$


name: TQ5
definition_checksum: a9f9b5492f26d1c84d13cd22df20b4ab
format: sdf
definition:
TQ5
  Mrv0541 02231215512D          

 23 25  0  0  0  0            999 V2000
   -1.6764   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -1.2869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -2.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -2.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.0494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01958

> <SMILES>
CC(C)(C)C1=CC=C(SC2=CC=CC3=C2C(N)=NC(N)=N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)

> <INCHI_KEY>
InChIKey=MNYDVPDMLAJJPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.955642329314465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.14086735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.774259916666668

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
324.443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.66944098478119

> <JCHEM_PKA_STRONGEST_BASIC>
6.584842049511387

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
99.81080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01958

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine

$$$$


name: 7DE
definition_checksum: e887c907ece19d92a8c6b1e55269eb30
format: sdf
definition:
7DE
  Mrv0541 02231215512D          

 21 22  0  0  0  0            999 V2000
   -2.4551    3.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    2.9360    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1696    2.5235    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7407    2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01959

> <SMILES>
CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=MSYGAHOHLUJIKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.69498625946504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.106255983

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.690264922333334

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
289.2866

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9864337657568014

> <JCHEM_POLAR_SURFACE_AREA>
89.94000000000001

> <JCHEM_REFRACTIVITY>
78.25949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

$$$$


definition_checksum: a26f05fe34a395aa065a340c90c714e4
format: sdf
definition:
  Mrv0541 02231215512D          

 29 31  0  0  1  0            999 V2000
   -1.8029   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -3.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -3.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -3.3616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5898   -2.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -3.0840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0580   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -2.6715    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0744   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -2.6715    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -3.9045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8704   -4.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -4.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1148   -4.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -1.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01960

> <SMILES>
CN1CN([C@@H]2O[C@@H](CO[P@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=QQODJOAVWUWVHJ-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22188713030654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
459.055629499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N5O11P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-3.5291381528816044

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
459.243

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1482379410526597

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7664914637695084

> <JCHEM_PKA_STRONGEST_BASIC>
4.266517492749005

> <JCHEM_POLAR_SURFACE_AREA>
236.94

> <JCHEM_REFRACTIVITY>
101.1339

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7n-Methyl-8-Hydroguanosine-5'-Diphosphate

$$$$


definition_checksum: 35eb2c0654a649ddf5fadbe5f7c7ed9f
format: sdf
definition:
  Mrv0541 02231215512D          

 21 22  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    0.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01961

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO)[C@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=UOOOPKANIPLQPU-VXUIKNBNSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.774327181540627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
323.051850951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N3O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.4353178441828356

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
323.1965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.906317046290445

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8908626116498155

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6253164165645319

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01961

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-3'-Monophosphate

$$$$


definition_checksum: 1a5f90389ae87a2f2875622ca1fafb96
format: sdf
definition:
  Mrv0541 02231215512D          

 17 17  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01962

> <SMILES>
N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=DCWXELXMIBXGTH-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.704776478761705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
261.040223633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.5143896732647013

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
261.1684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.211879436724744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.378403704180167

> <JCHEM_PKA_STRONGEST_BASIC>
9.464764081747811

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
57.9701

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonotyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01962

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphonotyrosine

$$$$


definition_checksum: 4be769ad26efd27d694d8caa4bbc8b46
format: sdf
definition:
  Mrv0541 02231215512D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01963

> <SMILES>
OB(O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2

> <INCHI_KEY>
InChIKey=VPRUMANMDWQMNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.90582277920108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
150.085210062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11BO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-phenylethyl)boronic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.9917999999999998

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
149.983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
40.2055

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylethane Boronic Acid

$$$$


name: AL2
definition_checksum: f5cc1be7933fefacf151271b11d7cd6d
format: sdf
definition:
AL2
  Mrv0541 02231215512D          

 25 27  0  0  0  0            999 V2000
   -2.1647   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -2.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -1.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2482    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -1.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.1231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.7019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -0.0345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.1231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -0.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 18  1  0  0  0  0
  4  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  1  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01964

> <SMILES>
[H][C@]1(O)CN(C2=CC=C(OC)C=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=ZWTSOJQGEWPWGO-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82317230797066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
390.00139826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2O6S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.3662729253333336

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MASS>
390.455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.223095026049052

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.142770892536586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.624549827772296

> <JCHEM_POLAR_SURFACE_AREA>
127

> <JCHEM_REFRACTIVITY>
86.35069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL5424

$$$$


definition_checksum: 2fa625f751e1822a2b2e57682400bdd7
format: sdf
definition:
  Mrv0541 02231215512D          

 28 29  0  0  1  0            999 V2000
    1.4243   -4.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -4.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0042   -4.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -3.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1437   -3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -3.5870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -3.1745    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.8823   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -3.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -3.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -2.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  4 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01965

> <SMILES>
O[C@@H]1C[C@@H](O[C@H]1CO[P@@](O)(=O)N[P@](O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=XZLLMTSKYYYJLH-GKROBHDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.18051387047504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
466.989597149

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N3O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-3.2109276719999995

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
467.1569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.240117977326264

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5819943102936498

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403219443967837

> <JCHEM_POLAR_SURFACE_AREA>
241.48999999999998

> <JCHEM_REFRACTIVITY>
85.62339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}amino(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01965

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyuridine 5'-Alpha,Beta-Imido-Triphosphate

$$$$


definition_checksum: 09abfbe4a0aebf797a27a36049fd105f
format: sdf
definition:
  Mrv0541 02231215512D          

 51 50  0  0  1  0            999 V2000
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   10.7980    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   35.2460   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5960   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    9.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065    8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921    8.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01966

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1

> <INCHI_KEY>
InChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
94.69982679943311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
747.577805117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H82NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
12.229190019136755

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MASS>
748.0654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
209.40789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2S)-2,3-bis(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Di-Stearoyl-3-Sn-Phosphatidylethanolamine

$$$$


name: WAC
definition_checksum: c76d5632cf7a78f65ff16c0712bcf913
format: sdf
definition:
WAC
  Mrv0541 02231215512D          

 29 32  0  0  0  0            999 V2000
   -2.5396   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.9790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5661    1.6621    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3890    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    0.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  1  6  0  0  0
 12 13  1  0  0  0  0
 13 28  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01967

> <SMILES>
[H][C@@]12CCCC[N@]1CC(=O)C1=C2N(CCCNS(=O)(=O)C(C)C)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
InChIKey=LICJTIDRHJECTD-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86973607402736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
403.192962499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9808142683333334

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
403.538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.4539956011377

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.914942880047594

> <JCHEM_PKA_STRONGEST_BASIC>
3.759763981326355

> <JCHEM_POLAR_SURFACE_AREA>
71.41

> <JCHEM_REFRACTIVITY>
111.39229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(2S)-9-oxo-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-17-yl]propyl}propane-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[(7ar,12as,12bs)-7-Oxo-1,3,4,6,7,7a,12a,12b-Octahydroindolo[2,3-a]Quinolizin-12(2h)-Yl]Propyl}Propane-2-Sulfonamide

$$$$


definition_checksum: 375872ebfe4b8e84b01a05e67a850afd
format: sdf
definition:
  Mrv0541 02231215512D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01968

> <SMILES>
N\C=C\S

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1+

> <INCHI_KEY>
InChIKey=JLZMZFJVTNYDOT-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.731061152441415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
75.014269855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-2-aminoethene-1-thiol

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.27438754633333323

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
75.133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.68769198297871

> <JCHEM_PKA_STRONGEST_BASIC>
5.703721231059542

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
21.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-thioethenamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Thioethenamine

$$$$


definition_checksum: c03565810668035f92a04b8a42429b40
format: sdf
definition:
  Mrv0541 02231215512D          

 55 57  0  0  1  0            999 V2000
    2.2593    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    0.7353    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0956   -0.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    0.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.8177    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1546    0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    1.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    1.3530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5894    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    1.7054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6522    2.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9437    3.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    2.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2126    2.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    2.3931    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    3.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    2.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293    1.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4450    2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    2.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1780    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730    0.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5552   -0.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7645    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5602    0.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6732    2.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    1.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215    0.6118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4005   -0.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1851    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9221    1.2707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5557    0.1630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8144    1.6371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01969

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16+,17-,18-,22+/m0/s1

> <INCHI_KEY>
InChIKey=XDIQTPZOIIYCTR-DBXDFDKESA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
74.00806465861938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
877.113157634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H37F3N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-5.80020564064877

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
877.569

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176160219

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627214528

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047021310334

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
178.18470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluoroacetonyl Coenzyme A

$$$$


definition_checksum: 325b35f1110f533f40d27579cd3b0dc2
format: sdf
definition:
  Mrv0541 02231215522D          

 25 24  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01970

> <SMILES>
CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14-,16+,17+/m1/s1

> <INCHI_KEY>
InChIKey=REPLXGVUTGZQCG-JHNDHUHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.770365009390545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
365.241352479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H35NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)-N-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.1165321516666677

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
365.4623

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.513913200142255

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.646303883592623

> <JCHEM_PKA_STRONGEST_BASIC>
0.22009122604396103

> <JCHEM_POLAR_SURFACE_AREA>
141.69000000000003

> <JCHEM_REFRACTIVITY>
92.92680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxyethyl)-N-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide

$$$$


definition_checksum: a0d8a4d8bd42e9f6953b17ee68b8b941
format: sdf
definition:
  Mrv0541 05041208332D          

 10 10  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  2  0  0  0  0
  3  9  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01971

> <SMILES>
OC(=O)\C=C\C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

> <INCHI_KEY>
InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.095244817068643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-1.0052561452921183

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MASS>
138.124

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.886392712824712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8470756665411963

> <JCHEM_PKA_STRONGEST_BASIC>
6.133189754894421

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
35.5676

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-urocanic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
trans-urocanic acid

> <SYNONYMS>
(E)-3-(1H-imidazol-4-yl)-2-propenoic acid

$$$$


definition_checksum: 9838b22591d9193006082ede8367ab67
format: sdf
definition:
  Mrv0541 02231215522D          

 24 26  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -3.4463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01972

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=RQFCJASXJCIDSX-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.651556728198187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
363.057998961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.9361745949500904

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
363.2206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250478402365642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.054667227693082

> <JCHEM_PKA_STRONGEST_BASIC>
1.72641092880937

> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999997

> <JCHEM_REFRACTIVITY>
75.49399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Monophosphate

$$$$


definition_checksum: 57aedf18d3bf1ff713ab9f3d3a0413f4
format: sdf
definition:
  Mrv0541 02231215522D          

 17 17  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01973

> <SMILES>
N[C@@H](COS(=O)(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=GCZVEKLTOLTWLM-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.472306625359366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.051443221

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(phenylmethane)sulfonyloxy]propanoic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.0749520112491426

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
259.279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.530760902076846

> <JCHEM_PKA_STRONGEST_BASIC>
8.566275153632553

> <JCHEM_POLAR_SURFACE_AREA>
106.69

> <JCHEM_REFRACTIVITY>
59.529900000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(phenylmethanesulfonyloxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Benzylsulfonyl-Serine

$$$$


definition_checksum: f0edfc9d91dda671ccf44f6f2b452a00
format: sdf
definition:
  Mrv0541 02231215522D          

 17 17  0  0  1  0            999 V2000
   -0.7066    1.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -0.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3118    0.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256   -1.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01974

> <SMILES>
N[C@@H](CS[C@@H]1NOC(=C1)[C@@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=BKLXHXYNMPKLBR-ZXEDONINSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.815864392083146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
263.057591231

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(3S)-5-[(R)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-4.08

> <JCHEM_LOGP>
-6.301715485834949

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
263.271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7612407100447278

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0228859320514019

> <JCHEM_PKA_STRONGEST_BASIC>
9.158787689595062

> <JCHEM_POLAR_SURFACE_AREA>
147.89999999999998

> <JCHEM_REFRACTIVITY>
70.272

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[(3S)-5-[(R)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid

$$$$


definition_checksum: 4b2a107bee634910f0e8b86183d3ba1e
format: sdf
definition:
  Mrv0541 02231215522D          

 36 39  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9685    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3410    3.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4436    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6880    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 13 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01975

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7+,9-,10+,11+,12-,15+,16-/m0/s1

> <INCHI_KEY>
InChIKey=ZPZRETFSCSWNDT-VXLWFBCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.6731098207537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
557.092408935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N5O13P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]methyl})phosphinic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-8.492279455149255

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
557.3429

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.558102353235625

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8127359973400803

> <JCHEM_PKA_STRONGEST_BASIC>
4.988611148984969

> <JCHEM_POLAR_SURFACE_AREA>
282.28999999999996

> <JCHEM_REFRACTIVITY>
113.47699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}methyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01975

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AMPCPR

$$$$


definition_checksum: f5777ece4c7da4915d4207d398ef5410
format: sdf
definition:
  Mrv0541 02231215522D          

 15 17  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01976

> <SMILES>
NC1=CC=CC2=C1C=C1C=CC=CC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2

> <INCHI_KEY>
InChIKey=YUENFNPLGJCNRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.006409079974752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
anthracen-1-amine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.1232733753333335

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
193.2438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.073935247524587

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
63.658800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoanthracene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminoanthracene

$$$$


name: 675
definition_checksum: 383f2d878239adca991fb13dc73fb4e9
format: sdf
definition:
675
  Mrv0541 02231215522D          

 22 24  0  0  0  0            999 V2000
   -3.0662   -2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -1.1605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01977

> <SMILES>
NC(=N)C1=CC=C2C=C(C=CC2=C1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)

> <INCHI_KEY>
InChIKey=AECPTICWHONWNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28406062340534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
289.121512117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.6652691987868904

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
289.3312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.136923449111066

> <JCHEM_PKA_STRONGEST_BASIC>
11.222470176809479

> <JCHEM_POLAR_SURFACE_AREA>
78.97

> <JCHEM_REFRACTIVITY>
99.7142

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(N-Phenylcarbamyl)-2-Naphthalenecarboxamidine

$$$$


definition_checksum: 4bd950d6e6b7695966ddc09078c0d121
format: sdf
definition:
  Mrv0541 02231215522D          

 13 14  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01978

> <SMILES>
CN1C=[N+](C)C2=C1N=C(N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H,1-2H3,(H2-,8,9,10,13)/p+1

> <INCHI_KEY>
InChIKey=NAIGKGQHPIGYBB-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.012233560370053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
180.088534967

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H10N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-hydroxy-7,9-dimethyl-9H-purin-7-ium

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.836893485805079

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
180.1872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.503516637459931

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.819381312050838

> <JCHEM_PKA_STRONGEST_BASIC>
1.16330719265445

> <JCHEM_POLAR_SURFACE_AREA>
80.84

> <JCHEM_REFRACTIVITY>
48.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dimethylguanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,9-Dimethylguanine

$$$$


definition_checksum: fe23cc0623a2a6c833dd66cd36a602dc
format: sdf
definition:
  Mrv0541 02231215522D          

 13 13  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01979

> <SMILES>
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1

> <INCHI_KEY>
InChIKey=HOVAGTYPODGVJG-VEIUFWFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.1841142941057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
194.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MASS>
194.1825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl α-D-mannoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl alpha-D-mannoside

$$$$


name: IPO
definition_checksum: 2dfdb03305284c9b5a50bdd49ea1895b
format: sdf
definition:
IPO
  Mrv0541 02231215522D          

 15 15  0  0  0  0            999 V2000
   -0.7000    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.0938    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.1437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7289   -0.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01980

> <SMILES>
[H][C@@](N)(CC1=CC=C(I)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=AJEPKWPHKPETBM-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.221251031542597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
305.986521026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11IN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.9473275744249511

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
306.1003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.80079872445372

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.799604389834094

> <JCHEM_PKA_STRONGEST_BASIC>
7.564541804643567

> <JCHEM_POLAR_SURFACE_AREA>
75.35000000000001

> <JCHEM_REFRACTIVITY>
62.06560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01980

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Iodo-D-Phenylalanine Hydroxamic Acid

$$$$


definition_checksum: 569c36b0021006356aa074dffc43078d
format: sdf
definition:
  Mrv0541 02231215522D          

 15 16  0  0  1  0            999 V2000
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5165    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.8667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01981

> <SMILES>
O[C@H]1[C@@H]2CO[C@H]1[C@@H](OS(O)(=O)=O)[C@H](O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8S/c7-3-2-1-12-4(3)5(6(8)13-2)14-15(9,10)11/h2-8H,1H2,(H,9,10,11)/t2-,3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=BBGPRYFPTZDJIZ-HGVZOGFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.690432355689133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
242.009637986

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3R,4R,5R,8S)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-3.611261595122635

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MASS>
242.204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.30174156314575

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0583602150010174

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6546582371995147

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
42.4051

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,4R,5R,8S)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01981

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6-Anhydro-D-Galactose-2-Sulfate

$$$$


definition_checksum: 7ddc100276281ea0dba49658384af645
format: sdf
definition:
  Mrv0541 02231215522D          

 13 13  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01982

> <SMILES>
O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m1/s1

> <INCHI_KEY>
InChIKey=AEMOLEFTQBMNLQ-YBSDWZGDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.107844523919024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
194.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
194.1394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Mannuronic Acid

$$$$


definition_checksum: 5c995aa1188dd7faf86c50bb32f0ca02
format: sdf
definition:
  Mrv0541 02231215522D          

 13 12  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01983

> <SMILES>
N[C@@H](CCCC[B-](O)(O)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1

> <INCHI_KEY>
InChIKey=BLVGFZFOWWBCCZ-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.64016738045988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
192.104328061

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C6H15BNO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5S)-5-amino-5-carboxypentyl]trihydroxyboranuide

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-4.96256356243727

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
191.998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.32731639573274

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9046267256242775

> <JCHEM_PKA_STRONGEST_BASIC>
9.526608282553976

> <JCHEM_POLAR_SURFACE_AREA>
124.01000000000002

> <JCHEM_REFRACTIVITY>
40.8796

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5S)-5-amino-5-carboxypentyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2(S)-Amino-6-Boronohexanoic Acid

$$$$


