# compounds

definition_checksum: 95ad805b1e5ad0435191dd7b70ce4106
format: sdf
definition:
  Mrv0541 02231217502D          

 15 14  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04684

> <SMILES>
NCCCCCCNCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2

> <INCHI_KEY>
InChIKey=MRNZSTMRDWRNNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.02552450540772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
215.236147943

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H29N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(6-aminohexyl)amine

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.146073391

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
215.3788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.945894814248009

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
68.01700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(6-aminohexyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIS(HEXAMETHYLENE)TRIAMINE

$$$$


name: DUX
definition_checksum: 407cb635744cce97baeaba0d43489e25
format: sdf
definition:
DUX
  Mrv0541 02231217502D          

 38 42  0  0  0  0            999 V2000
    1.7406    1.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    0.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4080    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -0.4793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6380   -1.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -1.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874   -2.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -3.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -0.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2885    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    0.8821    0.0000 H   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
  2 14  1  0  0  0  0
  2 36  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 13  1  0  0  0  0
  4 37  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 38  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 30  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  2  0  0  0  0
 24 29  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
 30 31  2  0  0  0  0
 30 35  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04685

> <SMILES>
[H][C@]1(F)C[C@@]([H])(O[C@]1([H])COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1

> <INCHI_KEY>
InChIKey=GJNIPWYJQUGERM-BFLUCZKCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.775618238431846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
472.179835503

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H25FN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-fluoro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.176569334666668

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
472.5075

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455742831057268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.975768161684225

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
129.16420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,4S,5R)-4-fluoro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE

$$$$


definition_checksum: 193fe82f6815d2d45c49e620fbd16907
format: sdf
definition:
  Mrv0541 02231217502D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  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
    1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   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
    0.8250    0.0000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04687

> <SMILES>
COP(O)(=S)OC

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)

> <INCHI_KEY>
InChIKey=WWJJVKAEQGGYHJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.844783762502903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
141.985351292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7O3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethoxy(sulfanylidene)phosphinous acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.6256872069999999

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
142.114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8595944005744904

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
31.607400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl thiophosphate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIMETHYL THIOPHOSPHATE

$$$$


name: ECG
definition_checksum: dbf0e6388cef315b3a4af718ae07a80e
format: sdf
definition:
ECG
  Mrv0541 02231217502D          

 18 19  0  0  0  0            999 V2000
   -0.4132   -0.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    0.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8361    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.1649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3861   -0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.2638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6533    1.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    0.2638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1779   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -1.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    1.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    0.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  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 17  1  6  0  0  0
  8 14  1  0  0  0  0
  9 10  1  6  0  0  0
  9 18  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04688

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@@]([H])(O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1

> <INCHI_KEY>
InChIKey=QIQNNBXHAYSQRY-UYXSQOIJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.050566953930137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
199.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.2131918396666671

> <ALOGPS_LOGS>
0.47

> <JCHEM_MASS>
199.2469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5954100931088

> <JCHEM_PKA_STRONGEST_BASIC>
9.0392885149116

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
51.3384

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ecgonine methyl ester

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ECGONINE METHYL ESTER

$$$$


definition_checksum: 13cc561bd0cd0cb948d6cad53cb4a7cc
format: sdf
definition:
  Mrv0541 02231217502D          

 39 43  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
    0.0000    0.8250    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 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
   -2.8579    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
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433   -1.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1474   -3.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873   -2.4570    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
    1.4289   -1.6500    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 O   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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  2  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  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
  5 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
  4 27  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
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04689

> <SMILES>
CCCC1=C(OCCCOC2=CC3=C(C=C2)N(CC(O)=O)C=C3)C=CC2=C1C=CC(=C2)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)

> <INCHI_KEY>
InChIKey=ZXWVCCFKIRBLDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.29293291647432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
521.220223107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H31NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-{3-[(6-benzoyl-1-propylnaphthalen-2-yl)oxy]propoxy}-1H-indol-1-yl)acetic acid

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
7.171393776666665

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MASS>
521.6029

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9562714062148614

> <JCHEM_PKA_STRONGEST_BASIC>
-4.543296685687977

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
151.27549999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{3-[(6-benzoyl-1-propylnaphthalen-2-yl)oxy]propoxy}indol-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

$$$$


name: EHD
definition_checksum: e49dbb175520893ca731f42da92a73b2
format: sdf
definition:
EHD
  Mrv0541 02231217502D          

 26 30  0  0  0  0            999 V2000
   -1.5381   -1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    0.9105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2756    1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.9288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    0.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    0.9105    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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  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
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04690

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=CC=CC=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

> <INCHI_KEY>
InChIKey=VSJKWCGYPAHWDS-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40292981736791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.2202432380000001

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
348.352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71053349505143

> <JCHEM_PKA_STRONGEST_BASIC>
3.073286676093204

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
94.4925

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camptothecin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Camptothecin

> <SYNONYMS>
(+)-camptothecin; (+)-camptothecine; (s)-(+)-camptothecin; 21,22-Secocamptothecin-21-oic acid lactone; Camptothecine; D-camptothecin

$$$$


definition_checksum: 47b8132b89db0609faa09bf0a1a68494
format: sdf
definition:
  Mrv0541 02231217502D          

 40 41  0  0  1  0            999 V2000
   -0.7145   -2.8875    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 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 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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  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
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0572    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -0.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    5.0013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    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  2  0  0  0  0
  4  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
 10  9  1  1  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
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  1  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  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  6  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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 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
 35 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04692

> <SMILES>
CCOC(=O)\C=C\[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21-,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=NUDVEHBHDBJSMD-AKNJTNLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.07963279648451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
558.305349718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H42N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4R)-4-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]-2-phenylacetamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.4917956210000014

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
558.6664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.44343657046668

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.058448343818778

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5586910544994178

> <JCHEM_POLAR_SURFACE_AREA>
151.92999999999998

> <JCHEM_REFRACTIVITY>
149.01319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4R)-4-[(2S)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]-2-phenylacetamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

$$$$


definition_checksum: b3c05d4c2f84d248fd4abc32bf302118
format: sdf
definition:
  Mrv0541 02231217512D          

 20 23  0  0  1  0            999 V2000
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    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  1  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
  6 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
  5 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04693

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@H]34)[C@@H]1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
InChIKey=CRDKSBHJIGNEOH-IMRIKWHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21117178224004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
274.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.6747382183333337

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
274.3978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.961848341007048

> <JCHEM_PKA_STRONGEST_BASIC>
-7.108662534270049

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
78.3057

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE

$$$$


definition_checksum: 2043baaf6ca55e82eeda6744274dd3d4
format: sdf
definition:
  Mrv0541 02231217512D          

 18 18  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 O   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    2.0625    0.0000 C   0  0  1  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 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
    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  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 F   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
    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 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  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  1  0  0  0
  7  5  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
  9 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04694

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15FO8/c10-3-5(14)6(15)8(4(13)2(12)1-11)18-7(3)9(16)17/h2-8,11-15H,1H2,(H,16,17)/t2-,3-,4-,5+,6-,7+,8+/m1/s1

> <INCHI_KEY>
InChIKey=LYONSLFAVFDWPW-KVCYNOHXSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.596934608368958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
270.075095661

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15FO8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.2479537903333324

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
270.209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.410780666441905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.567334833352106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742181373937964

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
50.9563

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-anhydro-3-deoxy-3-fluoronononic acid

$$$$


name: FPS
definition_checksum: 886f2c7da711c89404e7ad5ad2741160
format: sdf
definition:
FPS
  Mrv0541 02231217512D          

 24 23  0  0  0  0            999 V2000
    3.1017    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.6199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    0.2074    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182   -0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    0.2074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    0.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 17  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  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
 10 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
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  6  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04695

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C/CS[P@@](=O)(O)OP(O)(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-

> <INCHI_KEY>
InChIKey=MYMLCRQRXFRQGP-PVMFERMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58810711690676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.108182342

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28O6P2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
4.111677143333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
398.392

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3914148348480166

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0330619406882517

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
103.22939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanylphosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FARNESYL THIOPYROPHOSPHATE

$$$$


definition_checksum: b1008793505ab6c9f8a3a9645593bb36
format: sdf
definition:
  Mrv0541 02231217512D          

 31 35  0  0  0  0            999 V2000
   -0.4142   -4.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -3.0745    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -3.4200    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 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
    1.4289    0.8250    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  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
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -2.2150    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -0.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.3190    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
  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
  2  8  1  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
 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04696

> <SMILES>
OC1=C(Br)C=C(C=C1)C1(OC(=O)C2=C3C(C=CC=C13)=C(Cl)C=C2)C1=CC(Br)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H

> <INCHI_KEY>
InChIKey=GFGZCXHXQCQRFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.36344026239872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
557.886911905

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H13Br2ClO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.484328140000001

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MASS>
560.619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.377325939789952

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.775265925301185

> <JCHEM_PKA_STRONGEST_BASIC>
-6.679680907249677

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
127.53790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN

$$$$


definition_checksum: 583fce0345c932d006d865e51c62bf86
format: sdf
definition:
  Mrv0541 02231217512D          

 55 58  0  0  1  0            999 V2000
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   -9.2162   -7.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9148   -6.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -5.4008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9148   -4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5648   -4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3898   -3.2573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6273   -2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 32 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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  1  0  0  0
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 45 43  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04697

> <SMILES>
NC(N)=NCCCC[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CC[C@H](CN=C(N)N)CC1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1

> <INCHI_KEY>
InChIKey=PCCHJIAHIWBHDQ-CNXMXSPQSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.5367134620836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
767.480628739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H61N11O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-N-[(2R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-carbamoyl-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-{[(diaminomethylidene)amino]methyl}cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-0.8346442206859795

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
767.961

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.226133360921022

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4965177414659

> <JCHEM_PKA_STRONGEST_BASIC>
11.793107377519915

> <JCHEM_POLAR_SURFACE_AREA>
299.72999999999996

> <JCHEM_REFRACTIVITY>
206.3901

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4s)-N-[(2R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-carbamoyl-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-{[(diaminomethylidene)amino]methyl}cyclohexane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE

$$$$


name: GAJ
definition_checksum: e89fb15728741b50b2642eb2b8a55398
format: sdf
definition:
GAJ
  Mrv0541 02231217512D          

 24 27  0  0  0  0            999 V2000
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   -1.6023    0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -0.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244   -0.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    1.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  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  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04698

> <SMILES>
O=C1C2=CC=CC=C2OC2=C1C=C(C=C2)S(=O)(=O)N=C1NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)

> <INCHI_KEY>
InChIKey=HJWYZPGYPZNDTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.42432251334558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
343.037524491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9N5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5E)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-ylidene]-9-oxo-9H-xanthene-2-sulfonamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.5228403320000004

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
343.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.188850919618737

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3690302895549475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.854806948279677

> <JCHEM_POLAR_SURFACE_AREA>
121.58000000000001

> <JCHEM_REFRACTIVITY>
108.1321

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5E)-1,4-dihydro-1,2,3,4-tetrazol-5-ylidene]-9-oxoxanthene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE-2-SULFONAMIDE

$$$$


definition_checksum: b91e85fa03c905c67d9968b921efe41c
format: sdf
definition:
  Mrv0541 02231217512D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   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  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04699

> <SMILES>
O=C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

> <INCHI_KEY>
InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.230384225920758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxolan-2-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.14955130566666652

> <ALOGPS_LOGS>
0.44

> <JCHEM_MASS>
86.0892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033665932739647

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
20.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-butyrolactone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04699

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Butyrolactone

$$$$


definition_checksum: ba15b7bb06384979a5487703ae7ec586
format: sdf
definition:
  Mrv0541 02231217512D          

 22 21  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 N   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 C   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
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.5099    0.0000 O   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
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   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
    5.4730    3.9849    0.0000 O   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
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04700

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](C[S@](O)=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=DMAPAHUEYHXRFI-WDSKDSINSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.781880073424905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
339.073635225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(S)-sulfino]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-5.0858192582692165

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
339.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.5487777213706106

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2172153763796425

> <JCHEM_PKA_STRONGEST_BASIC>
9.311058347119511

> <JCHEM_POLAR_SURFACE_AREA>
196.11999999999998

> <JCHEM_REFRACTIVITY>
69.8834

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-[(S)-sulfino]ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GLUTATHIONE SULFINATE

$$$$


definition_checksum: 32b3de8af22a323c3fe9f14de4111170
format: sdf
definition:
  Mrv0541 02231217512D          

 21 20  0  0  1  0            999 V2000
   11.1888    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   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
    9.0454    2.7474    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    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
    5.4730    3.9849    0.0000 O   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
   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
   11.9033    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04701

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=QTQDDTSVRVWHMO-BQBZGAKWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24684921852453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
321.099456045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(methylsulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-4.482702889903116

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
321.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.805256977041088

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8152468422474546

> <JCHEM_PKA_STRONGEST_BASIC>
9.311424838355096

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
73.7659

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-(methylsulfanyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-METHYL-GLUTATHIONE

$$$$


name: GST
definition_checksum: 7658c4cf4993389bf795c3eea7850a5a
format: sdf
definition:
GST
  Mrv0541 02231217512D          

 19 18  0  0  0  0            999 V2000
   -3.3820   -0.6107    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.6107    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3655   -1.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -1.0233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    0.2142    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
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  6  0  0  0
  6  9  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
 12 13  1  0  0  0  0
 12 14  1  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
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04702

> <SMILES>
CC(C)=CCC\C(C)=C/CS[P@@](O)(=O)OP(O)(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-

> <INCHI_KEY>
InChIKey=AKIXWSDUEPPMKM-YFHOEESVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.34127413454313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
330.045582086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O6P2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.451962868333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
330.275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3914148348480153

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0330619406882517

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
79.4268

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE

$$$$


definition_checksum: ab4fbc01304f9fb7f1b6a1ea602f9e83
format: sdf
definition:
  Mrv0541 02231217512D          

 29 32  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9808   -3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558   -1.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    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  6  0  0  0
  7  9  1  6  0  0  0
 10  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  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  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04704

> <SMILES>
CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
InChIKey=MCKLJFJEQRYRQT-MGNSQDQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.09984293738356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.349780716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H46O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14S,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.797681805666667

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MASS>
402.6529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2584596169281518

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.29859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20a-hydroxy cholesterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL

$$$$


definition_checksum: 6656e21cde8fc5fd318d0ca1979627f7
format: sdf
definition:
  Mrv0541 02231217512D          

 29 32  0  0  1  0            999 V2000
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628   -2.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    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  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  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  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04705

> <SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=INBGSXNNRGWLJU-ZHHJOTBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11365656931091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.349780716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H46O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.641774345666667

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MASS>
402.6529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307684666132

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0189696786971738

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.45259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxycholesterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3BETA)-CHOLEST-5-ENE-3,25-DIOL

$$$$


definition_checksum: a3a72f5534fc42475ff87d1cd8336588
format: sdf
definition:
  Mrv0541 02231217512D          

 29 32  0  0  1  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6926   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    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  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 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  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04706

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=OYXZMSRRJOYLLO-KGZHIOMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.10845424542943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.349780716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H46O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.960031693666668

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MASS>
402.6529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.05499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7β-hydroxycholesterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL

$$$$


name: HFS
definition_checksum: c11a633b5e63622548219a225748d3db
format: sdf
definition:
HFS
  Mrv0541 02231217512D          

 21 23  0  0  0  0            999 V2000
   -1.4373   -3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -1.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.0671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    1.2501    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 11  2  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
  6 11  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
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04707

> <SMILES>
OC1=C2C=CC=C(C2=CC=N1)S(=O)(=O)N1CCCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)

> <INCHI_KEY>
InChIKey=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.065666240585102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.099062115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.6133566356666664

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
307.368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.086960634207372

> <JCHEM_PKA_STRONGEST_BASIC>
8.036236111029279

> <JCHEM_POLAR_SURFACE_AREA>
82.53

> <JCHEM_REFRACTIVITY>
80.2178

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HYDROXYFASUDIL

$$$$


definition_checksum: 1a9a9c366cc83e32954b59a965cf2cf5
format: sdf
definition:
  Mrv0541 02231217512D          

 46 51  0  0  1  0            999 V2000
   -0.4752   -1.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  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 C   0  0  1  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
    1.3687    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7213    1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    2.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8707    3.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    2.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3623    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    2.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    2.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    3.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0500    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8570    2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432    3.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896    4.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    4.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    4.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.2244    0.0000 O   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  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  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 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
 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
 17 22  1  0  0  0  0
 15 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 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
 27 31  1  0  0  0  0
 11 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 11 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  2  0  0  0  0
  7 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
 45 46  2  0  0  0  0
  5 46  1  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04708

> <SMILES>
NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](CC3=CC=CC=C3)NC(=O)O[C@H]3CCOC3)(CC3=CC=CC=C3)C2=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1

> <INCHI_KEY>
InChIKey=SYNSHNDQFWMLJW-YZGRCXSVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.9839557316172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
623.299536059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H41N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
4.0298849606666645

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MASS>
623.7379

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.56857034122324

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.936808109820408

> <JCHEM_PKA_STRONGEST_BASIC>
1.9474619355541591

> <JCHEM_POLAR_SURFACE_AREA>
139.98000000000002

> <JCHEM_REFRACTIVITY>
173.74169999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04708

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

$$$$


name: HYQ
definition_checksum: 5b552e9df0bdd6a6ecb94c25162a5cf7
format: sdf
definition:
HYQ
  Mrv0541 02231217512D          

 30 34  0  0  0  0            999 V2000
   -1.5168   -0.4813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4562    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    0.8194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    3.1475    1.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  6  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 29  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04709

> <SMILES>
[H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@]1([H])CC[C@@]2([H])CC1)C1=CC=C(C2=CC=CC=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+

> <INCHI_KEY>
InChIKey=DEJXHCDDTLTVNB-FRVJLOGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.667228294709446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
350.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.4393201733333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
350.3679

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.910632505755753

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0089598103928124

> <JCHEM_POLAR_SURFACE_AREA>
83.19999999999999

> <JCHEM_REFRACTIVITY>
94.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04709

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE

$$$$


definition_checksum: 0e8a011161ed2e64d38415e04ab88a92
format: sdf
definition:
  Mrv0541 02231217512D          

 44 45  0  0  1  0            999 V2000
    4.7902   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -2.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248   -0.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8965    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1266    0.5085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4342    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0899    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7948   -0.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4364   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3080    0.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2063   -0.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3346   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6930   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8213   -2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231   -1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8479   -0.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6179   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7462   -1.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2595    0.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0294   -0.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6710    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5427    1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4410   -0.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5693   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0826    0.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8525    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4941    0.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9808   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7156   -0.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5858   -1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7708   -1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3956   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3969   -1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7728    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3612    1.1753    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  2  0  0  0  0
  4  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
 10  9  1  6  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
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  6  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  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  1  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  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  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
 39 41  2  0  0  0  0
 36 41  1  0  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04710

> <SMILES>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C1=NOC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1

> <INCHI_KEY>
InChIKey=LIVSSCDUYUOZEL-GLXPMXKMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
65.64809748737113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
618.337712478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H46N6O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.9726023203333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
618.7216

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430025880094728

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707799918677354

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5354276189070476

> <JCHEM_POLAR_SURFACE_AREA>
197.82999999999998

> <JCHEM_REFRACTIVITY>
161.5812

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

$$$$


definition_checksum: 1c1bc5dfd55ae82925ea1fffda2b8b28
format: sdf
definition:
  Mrv0541 02231217512D          

 22 24  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04712

> <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2=NC(CNC3=CC=CC=C3)=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1

> <INCHI_KEY>
InChIKey=ADKWVGPRAQKVKB-YIYPIFLZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25820299227284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
305.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-1.1875818033333332

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
305.3291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.44496176704304

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.325631580249034

> <JCHEM_PKA_STRONGEST_BASIC>
4.859588487297995

> <JCHEM_POLAR_SURFACE_AREA>
110.77000000000001

> <JCHEM_REFRACTIVITY>
80.0004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,7S,8S)-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE

$$$$


name: IOY
definition_checksum: 970cd025868579df0484050903d6c191
format: sdf
definition:
IOY
  Mrv0541 02231217512D          

 14 14  0  0  0  0            999 V2000
   -1.1757   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -1.7096    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    1.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    0.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9670    0.4734    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 13  1  0  0  0  0
 13  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04713

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=PZNQZSRPDOEBMS-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.87148524453736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.975621989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10INO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(4-iodophenyl)propanoic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.2560571883214765

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
291.0857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2738991793905416

> <JCHEM_PKA_STRONGEST_BASIC>
9.441328738532649

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
58.478800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-IODOPHENYLALANINE

$$$$


name: IPE
definition_checksum: db73ebe60005933415bfe7ad36b66b94
format: sdf
definition:
IPE
  Mrv0541 02231217512D          

 14 13  0  0  0  0            999 V2000
    1.1926    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.1259    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1760    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    0.1259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  7  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  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
 11 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04714

> <SMILES>
CC(=C)CCO[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=NUHSROFQTUXZQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.011958475162835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
246.005825762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(3-methylbut-3-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.19933072100000007

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
246.0921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1999515017028144

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7784542453586973

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
48.2068

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(3-methylbut-3-en-1-yl)oxyphosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISOPENTENYL PYROPHOSPHATE

$$$$


name: IYZ
definition_checksum: 61004a791acadcbb75f113558eb5d077
format: sdf
definition:
IYZ
  Mrv0541 02231217522D          

 23 26  0  0  0  0            999 V2000
    3.4403    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -0.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.4442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    2.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  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
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  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  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04715

> <SMILES>
CC(=O)C1=CC=CC(=C1)C1=CN=C2C=CC(NCC3CC3)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)

> <INCHI_KEY>
InChIKey=IVUBNTNWKIPCPS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.914733287294155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.148061218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethan-1-one

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.6256595560000004

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
306.3617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.980937247327173

> <JCHEM_PKA_STRONGEST_BASIC>
4.296136211975962

> <JCHEM_POLAR_SURFACE_AREA>
59.29

> <JCHEM_REFRACTIVITY>
101.6394

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidazopyridazin 1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IMIDAZOPYRIDAZIN 1

$$$$


name: IZA
definition_checksum: e13125729ce4d61b7a961831cc278ad9
format: sdf
definition:
IZA
  Mrv0541 02231217522D          

 23 26  0  0  0  0            999 V2000
    0.1421    2.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    2.9766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -0.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.9759    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  8  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
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04716

> <SMILES>
CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=CC3=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

> <INCHI_KEY>
InChIKey=VNDWQCSOSCCWIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83392636241031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.127740354

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16FN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-11-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.665267761333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
309.3375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.672910014766462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.281138200192116

> <JCHEM_PKA_STRONGEST_BASIC>
3.911868003000023

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
87.15600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE

$$$$


definition_checksum: aeeda02a40c36616e1f7beaa32813fa0
format: sdf
definition:
  Mrv0541 02231217522D          

 49 52  0  0  1  0            999 V2000
   -2.5535   -4.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -4.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -3.6838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7804   -3.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0353   -2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -2.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3452   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -0.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -3.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8999   -3.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -2.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3414   -2.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.5428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7830   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -0.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -1.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3523   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -2.6047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6953   -2.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -3.1567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4691   -3.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -3.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -2.9018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4020   -3.1567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5735   -3.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -2.6047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7997   -2.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -1.5428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1126   -0.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -2.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3388   -1.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -1.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8972   -0.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0688    0.3261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4557    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    1.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    0.5810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0249    1.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    0.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2511    0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9081   -1.3300    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
  6  7  1  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
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 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
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 10 28  1  6  0  0  0
 29 28  1  6  0  0  0
 29 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  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04717

> <SMILES>
NCCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N

> <INCHI_IDENTIFIER>
InChI=1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1

> <INCHI_KEY>
InChIKey=FJVLHNJZMYGVLT-XXJRHLBLSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
72.46804298661345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
715.396349567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H57N7O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-4-{2-[(3-aminopropyl)amino]ethoxy}-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-8.76659693033333

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MASS>
715.7907

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
7

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092615274946919

> <JCHEM_PKA_STRONGEST_BASIC>
10.483005749343318

> <JCHEM_POLAR_SURFACE_AREA>
374.37000000000006

> <JCHEM_REFRACTIVITY>
164.53360000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-4-{2-[(3-aminopropyl)amino]ethoxy}-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxolan-3-yl]oxy}oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin

$$$$


definition_checksum: cdc4cef8e11a5df06952a7017161ebf8
format: sdf
definition:
  Mrv0541 02231217522D          

 52 56  0  0  1  0            999 V2000
    6.3235   -3.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1331   -4.2590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9177   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -4.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -5.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -5.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5682   -5.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -6.4648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4189   -7.1322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5984   -7.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -7.8859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2695   -8.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -7.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -7.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803   -7.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -6.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2092   -5.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -5.9698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3652   -6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5213   -7.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -7.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   -6.1423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4911   -6.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351   -5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8200   -4.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -5.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1790   -4.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0136   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -2.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -1.0733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8549   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    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  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  6  0  0  0
 12 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  6  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
 41 40  1  6  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
 41 46  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04718

> <SMILES>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNC[C@@H]2CCCNC2)[C@H](N)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1

> <INCHI_KEY>
InChIKey=AHJDGUQMOYBKDU-WUTRCVLTSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
77.8618001043056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
755.427649695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H61N7O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)-4-(2-{[(3R)-piperidin-3-ylmethyl]amino}ethoxy)oxolan-3-yl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-7.883657195333332

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
755.8545

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
7

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.093157180270303

> <JCHEM_PKA_STRONGEST_BASIC>
10.660659987850062

> <JCHEM_POLAR_SURFACE_AREA>
360.37999999999994

> <JCHEM_REFRACTIVITY>
176.59400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
JS5

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin

$$$$


name: K25
definition_checksum: 8887fa982974a31e9f36314def67f8a6
format: sdf
definition:
K25
  Mrv0541 02231217522D          

 16 17  0  0  0  0            999 V2000
    3.5420    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -0.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    0.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.9427    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.7073    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.5323    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    1.7677    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04719

> <SMILES>
CN(C)C1=NC2=C(Br)C(Br)=C(Br)C(Br)=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)

> <INCHI_KEY>
InChIKey=SLPJGDQJLTYWCI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.533684973186602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
472.737347827

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7Br4N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6,7-tetrabromo-N,N-dimethyl-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.1268083639999995

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
476.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.77291897222383

> <JCHEM_PKA_STRONGEST_BASIC>
5.004917840993728

> <JCHEM_POLAR_SURFACE_AREA>
31.92

> <JCHEM_REFRACTIVITY>
79.36160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,7-tetrabromo-N,N-dimethyl-1H-1,3-benzodiazol-2-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE

$$$$


definition_checksum: 6eacdcaddf50c3ab82b145076d355b5e
format: sdf
definition:
  Mrv0541 02231217522D          

 15 16  0  0  0  0            999 V2000
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   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  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
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 Br  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 Br  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
    2.7845   -1.5229    0.0000 Br  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 Br  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04720

> <SMILES>
CSC1=NC2=C(N1)C(Br)=C(Br)C(Br)=C2Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=ZIGJZZDDPXRGTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.126438715728682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
475.682869416

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H4Br4N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.646981643666667

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
479.812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.936621180136736

> <JCHEM_PKA_STRONGEST_BASIC>
3.100712062048596

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
77.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

$$$$


name: K44
definition_checksum: e6810cb18c04a4ab32883a8ab37bc3b6
format: sdf
definition:
K44
  Mrv0541 02231217522D          

 17 19  0  0  0  0            999 V2000
    3.5391   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -0.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497   -1.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.2114    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0072    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -1.5718    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -1.9466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  2  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  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
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04721

> <SMILES>
CN1CCN2C1=NC1=C(Br)C(Br)=C(Br)C(Br)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=QHCZROILDUNGRT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.848156299886995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
484.737347827

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7Br4N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10,11,12-tetrabromo-5-methyl-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.1789594863333335

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
488.799

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.788136847143632

> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002

> <JCHEM_REFRACTIVITY>
82.28930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10,11,12-tetrabromo-5-methyl-2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE

$$$$


name: L17
definition_checksum: 386bff054af3f40a55f33bd3d035b67b
format: sdf
definition:
L17
  Mrv0541 02231217522D          

 34 36  0  0  0  0            999 V2000
    1.6295    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    0.3375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2006    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -2.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -3.3750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3440   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -2.9625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6295   -5.4375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -4.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9163   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -0.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.0750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2019   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -4.7839    0.0000 H   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
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  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 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  1  0  0  0
 22 34  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  4   3   1  11   1  16  -1  32  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04722

> <SMILES>
[H][C@](C)(NC(=O)CC1=[N+]([O-])C(NCC(F)(F)C2=[N+]([O-])C=CC=C2)=CC=C1Cl)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,27H,12-13H2,1H3,(H,28,31)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=ISTCYDGUBPNUDF-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.43036455625179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
496.08805235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20Cl2F2N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.451154449666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
497.322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.215438419352449

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33334992353958

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20529106914581374

> <JCHEM_POLAR_SURFACE_AREA>
92.05000000000001

> <JCHEM_REFRACTIVITY>
124.17889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE

$$$$


definition_checksum: ef6d650a0fc816e5819faac8698b8748
format: sdf
definition:
  Mrv0541 02231217522D          

 16 16  0  0  1  0            999 V2000
    2.8579   -1.6500    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  1  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    3.3000    0.0000 S   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
    0.0000    3.3000    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  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
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04723

> <SMILES>
NC(N)=NC1=CC=CC(=C1)[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=YHBCRXAIIVZWEW-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.35666315217947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
239.072847365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{3-[(diaminomethylidene)amino]phenyl}-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.049299949068812216

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
239.294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.064160439422468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7361075488200055

> <JCHEM_PKA_STRONGEST_BASIC>
11.160496444081742

> <JCHEM_POLAR_SURFACE_AREA>
101.70000000000002

> <JCHEM_REFRACTIVITY>
65.81779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{3-[(diaminomethylidene)amino]phenyl}-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID

$$$$


definition_checksum: 45f4fa51c4e9f9e9df24937fb73d15ff
format: sdf
definition:
  Mrv0541 02231217522D          

 40 44  0  0  1  0            999 V2000
    2.8806   -4.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -4.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -5.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -5.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -5.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3057   -5.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -6.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -6.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -7.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -7.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -8.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -8.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -7.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -2.3186    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
    0.0000   -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 N   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
    0.7433   -2.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3883   -2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -3.8208    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
  3  5  1  0  0  0  0
  5  6  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
  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  2  0  0  0  0
  7 16  1  0  0  0  0
  5 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  2  0  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
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04724

> <SMILES>
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N1CCC(=O)N(CC2=CNC3=CC=CC=C3C2)[C@@H](CC(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17,20,22,29-30,35H,14-16,18-19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1

> <INCHI_KEY>
InChIKey=CMHVLIQQGTVPBK-KYJUHHDHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
60.06322677591499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
538.294391102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H38N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S)-4-(1,4-dihydroquinolin-3-ylmethyl)-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-(naphthalen-2-yl)propanamide

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.829584257333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
538.6798

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.918690962378673

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.718664541202592

> <JCHEM_PKA_STRONGEST_BASIC>
0.48468185759595644

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
158.68480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S)-4-(1,4-dihydroquinolin-3-ylmethyl)-3-(2-methylpropyl)-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE

$$$$


definition_checksum: b5555a4447d38a174b28be8ab7a6678b
format: sdf
definition:
  Mrv0541 02231217522D          

 19 21  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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 N   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   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    2.0625    0.0000 O   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
    2.1434    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 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
    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    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  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  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04726

> <SMILES>
CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

> <INCHI_KEY>
InChIKey=KPDQZGKJTJRBGU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.327097475426683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
256.096025648

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8,10-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.664566578

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
256.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.970145933434437

> <JCHEM_PKA_STRONGEST_BASIC>
0.77388198485297

> <JCHEM_POLAR_SURFACE_AREA>
74.13

> <JCHEM_REFRACTIVITY>
72.08860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lumiflavin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE

$$$$


definition_checksum: 78812e0cfae70db1576677b1d249ef34
format: sdf
definition:
  Mrv0541 02231217522D          

 52 56  0  0  1  0            999 V2000
   -6.3235   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -0.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8946   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4656   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1331   -1.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9177   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308   -2.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5682   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -4.1130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4189   -4.7804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5984   -4.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -5.5341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2695   -6.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749   -5.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -4.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8803   -5.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -4.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2092   -3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -3.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3652   -4.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857   -4.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5213   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417   -5.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6706   -3.7905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4911   -3.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351   -3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146   -2.9506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1790   -2.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.9072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0136   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.0527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8946    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3235    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    0.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0380   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -0.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7525   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1814   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1814    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7525    1.8777    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
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  1  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  5 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04728

> <SMILES>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
InChIKey=DBLVDAUGBTYDFR-SWMBIRFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
74.3793139533981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_EXACT_MASS>
761.354209981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H55N5O18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-9.388836914

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
761.7697

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.61009359797147

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.018619749180331

> <JCHEM_PKA_STRONGEST_BASIC>
9.986713657990359

> <JCHEM_POLAR_SURFACE_AREA>
406.2400000000001

> <JCHEM_REFRACTIVITY>
165.55900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lividomycin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lividomycin A

$$$$


definition_checksum: ec1ccb2e4d22ad8747b26a40bc7a6887
format: sdf
definition:
  Mrv0541 02231217522D          

 31 33  0  0  1  0            999 V2000
   -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 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   -2.4750    0.0000 C   0  0  1  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
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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  1  0  0  0  0  0  0  0  0  0
   -3.9597   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -0.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  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
   -2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    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  1  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
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
  6 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 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  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  1  0  0  0
 19 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04729

> <SMILES>
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
InChIKey=VEGXETMJINRLTH-BOZYPMBZSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.460186634747295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
449.284948627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H39N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-3.9863109476666665

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MASS>
449.5423

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.15929624570665

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.548696465008678

> <JCHEM_PKA_STRONGEST_BASIC>
10.00379955057641

> <JCHEM_POLAR_SURFACE_AREA>
213.72

> <JCHEM_REFRACTIVITY>
108.8273

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentamicin C1A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GENTAMICIN C1A

$$$$


definition_checksum: fe79c5bdea4ee51c23968d0a160c6af5
format: sdf
definition:
  Mrv0541 02231217522D          

 16 15  0  0  1  0            999 V2000
    3.9482    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    2.3475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6589    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911    2.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    2.2455    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.6509    1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633    3.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857    2.6537    0.0000 N   0  3  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  1  0  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
 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04731

> <SMILES>
CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1

> <INCHI_KEY>
InChIKey=CWRILEGKIAOYKP-ZETCQYMHSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.637659798732688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
258.074263415

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H17NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-(acetyloxy)-2-hydroxypropoxy](2-azaniumylethoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.9500670655240135

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
258.1861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.65572004244785

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837558421904

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833387110929

> <JCHEM_POLAR_SURFACE_AREA>
129.93

> <JCHEM_REFRACTIVITY>
64.26540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(acetyloxy)-2-hydroxypropoxy(2-aminioethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

$$$$


name: M1N
definition_checksum: 8564d8dfa2a8273ce1eeb19e933ca3f6
format: sdf
definition:
M1N
  Mrv0541 02231217522D          

 34 36  0  0  0  0            999 V2000
   -1.1504   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    0.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3879   -0.5910    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -0.5910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4996    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    1.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    2.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -0.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -0.0853    0.0000 H   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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  8  1  0  0  0  0
  4 33  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  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
 12 13  1  6  0  0  0
 12 22  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
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  2  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
 27 32  1  0  0  0  0
 28 29  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04732

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@@]([H])(CC1=C2C=CC=CC2=CC=C1)NC(=O)N1CCOCC1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1

> <INCHI_KEY>
InChIKey=MQMHIOPMTAJOHV-RTWAWAEBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.858144681372266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
441.243501615

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H32BN3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-3-methyl-1-[(2R)-2-{[(morpholin-4-yl)carbonyl]amino}-3-(naphthalen-1-yl)propanamido]butyl]boronic acid

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.9059999999999984

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
441.328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.083735389342003

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.766504084151006

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0219554502117187

> <JCHEM_POLAR_SURFACE_AREA>
111.13

> <JCHEM_REFRACTIVITY>
117.3839

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-3-methyl-1-[(2R)-2-[(morpholin-4-yl)carbonylamino]-3-(naphthalen-1-yl)propanamido]butylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEUCINE BORONIC ACID

$$$$


definition_checksum: 882ad639232224ad13362281687c39fd
format: sdf
definition:
  Mrv0541 02231217522D          

 20 19  0  0  1  0            999 V2000
    6.3789   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 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
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04733

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=WOYYTQHMNDWRCW-KVTDHHQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.589524616505145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.011699

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.977150911333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
342.1316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7929659147450314

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1909140965517437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5392164382487437

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
60.1494

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-DI-O-PHOSPHONO-D-MANNITOL

$$$$


definition_checksum: 21a6c64a8dc79117fae6c5cb4df705c9
format: sdf
definition:
  Mrv0541 02231217522D          

  9  8  0  0  0  0            999 V2000
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04734

> <SMILES>
C\C(=C\C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

> <INCHI_KEY>
InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.166206395612196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
130.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methylbut-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.35463615800000003

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
130.0987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.792150443903295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4984426139122826

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.964100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citraconic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Citraconic acid

> <SYNONYMS>
Citraconate; Kyselina mesakonova

$$$$


definition_checksum: 51647b2fe2b679becf39770489964eed
format: sdf
definition:
  Mrv0541 02231217522D          

 48 48  0  0  1  0            999 V2000
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -11.1375    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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04735

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1

> <INCHI_KEY>
InChIKey=FIJGNIAJTZSERN-DQQGJSMTSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
84.14163645906463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
688.512548524

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H72O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(tridecanoyloxy)-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate

> <ALOGPS_LOGP>
7.58

> <JCHEM_LOGP>
8.898552141333331

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
688.9723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206016280394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21085705828492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
186.30920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(tridecanoyloxy)-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MONOGALACTOSYL-DIACYLGLYCEROL

$$$$


definition_checksum: 6a302694070df5d3eb12d4dcf2d5e91a
format: sdf
definition:
  Mrv0541 02231217522D          

 64 66  0  0  1  0            999 V2000
    8.7331    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    3.6361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7317    2.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567    2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9699    3.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9685    2.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7935    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067    2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0317    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4449    3.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0331    4.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2699    3.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6831    4.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6817    2.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553    1.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    0.0650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2539    0.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -1.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157   -0.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6039    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -1.3615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -2.0748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7761   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3311   -1.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -3.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4175    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.7799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3184    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    2.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3729    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.2751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9992    2.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    1.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5710    1.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4907   -0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157   -0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    4.3518    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  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 15  1  6  0  0  0
 15 16  1  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  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  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  1  0  0  0  0
 35 37  2  0  0  0  0
 33 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  1  0  0  0
 38 42  1  6  0  0  0
 41 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 20 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
  2 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04736

> <SMILES>
C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1

> <INCHI_KEY>
InChIKey=UPFMKPIBAIPLHT-RSJSDIDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
87.72265567051005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
921.381487363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H59N7O20

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S)-2-amino-6-[(4R)-4-carboxy-4-[(2S)-2-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}propanamido]propanamido]butanamido]-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-8.808684582968073

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
921.8993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3938111352790927

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9199146619162653

> <JCHEM_PKA_STRONGEST_BASIC>
9.523753040735746

> <JCHEM_POLAR_SURFACE_AREA>
419.35999999999996

> <JCHEM_REFRACTIVITY>
205.48100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tat-BP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04736

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE

$$$$


definition_checksum: 1d25c91e22e38359ba64bdd84482036a
format: sdf
definition:
  Mrv0541 02231217522D          

 10 10  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
    0.7145    2.0625    0.0000 C   0  0  2  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    2.8875    0.0000 N   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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  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>
DB04737

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1

> <INCHI_KEY>
InChIKey=NNICRUQPODTGRU-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.562543452332143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
133.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylacetonitrile

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.9537845113333332

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
133.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.666910761057423

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795695242182852

> <JCHEM_PKA_STRONGEST_BASIC>
-4.200129584931049

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
37.683099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-mandelonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-HYDROXY(PHENYL)ACETONITRILE

$$$$


definition_checksum: b2e17bf736258eecca6416ad8545387a
format: sdf
definition:
  Mrv0541 02231217522D          

 55 56  0  0  1  0            999 V2000
    0.1062   -2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879   -2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -2.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7849   -1.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.3216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7298    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    0.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8100    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    1.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5104    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1307    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8606    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    2.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4809    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -0.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -1.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3501   -2.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -2.6603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2699   -3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -2.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6496   -3.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -3.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -3.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -3.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -3.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003   -1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    0.6139    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
  4  6  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 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 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
 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
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  6  0  0  0
 32 33  1  0  0  0  0
 16 34  1  0  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  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 37 50  1  6  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 10 53  1  1  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04738

> <SMILES>
CC[C@@H]1N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@H](CC[C@@H](C)C[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC1=O)C(O)=O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/t23-,24+,25+,26+,28+,29-,30+,31+,33+,34-/m1/s1

> <INCHI_KEY>
InChIKey=MESJISIEDVKBAM-NSKZDGTMSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
83.4312597259281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
773.457493261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H63N5O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6S,9S,12S,13S,16R)-2-ethyl-12-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
3.359070412666665

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
773.9557

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.064647722183565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4556756441261633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6306350776857425

> <JCHEM_POLAR_SURFACE_AREA>
220.53999999999996

> <JCHEM_REFRACTIVITY>
203.16830000000022

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motuporin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Motuporin

$$$$


definition_checksum: 667ec8695c8776e5808c6428571e06e4
format: sdf
definition:
  Mrv0541 02231217532D          

 36 40  0  0  0  0            999 V2000
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    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
  2  7  1  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
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  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  1  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
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 22 36  2  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04739

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)

> <INCHI_KEY>
InChIKey=JHMBUEWQJDGKGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.63942234146962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
479.243358585

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H29N7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.864251665666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
479.5762

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.253014205863995

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.26536645686416

> <JCHEM_PKA_STRONGEST_BASIC>
8.27219042758234

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
143.88809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE

$$$$


definition_checksum: ae725af7dffe2319b9d4a4a4477bc926
format: sdf
definition:
  Mrv0541 02231217532D          

 30 31  0  0  1  0            999 V2000
    2.6706   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061   -1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -2.4762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6264   -2.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -3.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9788   -2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -2.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -1.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -4.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -5.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -6.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6477   -1.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -3.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -3.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245   -4.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -3.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -4.0706    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  1  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
  8 10  2  0  0  0  0
  7 11  1  1  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 18  3  1  1  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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04740

> <SMILES>
CO[C@](NC(=O)[C@H](C(O)=O)C1=CC=C(O)C=C1)([C@H]1OCC(=C)C(=N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16-,18-/m1/s1

> <INCHI_KEY>
InChIKey=ZTOQXKUYWZBJLG-XNAIMREJSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46381504155836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
422.096144806

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N2O10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(R)-carboxy[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]methoxymethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5536509480000005

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
422.3429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.099512145837184

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4807720691993476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9341722649326445

> <JCHEM_POLAR_SURFACE_AREA>
192.04999999999998

> <JCHEM_REFRACTIVITY>
95.75439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moxalactam (hydrolyzed)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MOXALACTAM (HYDROLYZED)

$$$$


definition_checksum: 47f43956801ba89a61c60c8d46d985ad
format: sdf
definition:
  Mrv0541 02231217532D          

 33 34  0  0  1  0            999 V2000
    1.2564    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.0573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 C   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
    1.2564   -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
    1.6689   -2.2748    0.0000 S   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  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -4.2117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -2.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -3.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1187   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -4.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -5.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -6.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -7.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    1.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6854    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    2.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    2.7073    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  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  2  0  0  0  0
  6 10  1  0  0  0  0
  9 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  2  0  0  0  0
 11 15  1  0  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  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  1  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04741

> <SMILES>
CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1

> <INCHI_KEY>
InChIKey=XKTFQMCPGMTBMD-FYHMSGCOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.00961711406345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
487.196333317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H33N3O3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-(2-{2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)hepta-2,6-dienamide

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.964887877666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MASS>
487.678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.913214384813429

> <JCHEM_PKA_STRONGEST_BASIC>
1.416522788363545

> <JCHEM_POLAR_SURFACE_AREA>
87.33000000000001

> <JCHEM_REFRACTIVITY>
149.96790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myxothiazol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myxothiazol

$$$$


name: NCF
definition_checksum: cb8de08b194dea7f88d1e4d160c54576
format: sdf
definition:
NCF
  Mrv0541 02231217532D          

 23 24  0  0  0  0            999 V2000
   -1.8696    0.4620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    3.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    1.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6321   -0.2525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0446   -0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -0.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -2.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -2.4351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  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  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 22  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 23  1  1  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
 17 18  2  0  0  0  0
 17 21  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04742

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@@]1([H])SCCC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1

> <INCHI_KEY>
InChIKey=QIZKCGBBVPUBJL-ZYHUDNBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.727062649107765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.039498326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.4270764303333328

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
326.391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.936938851686886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5692570408564013

> <JCHEM_PKA_STRONGEST_BASIC>
-1.492295402091417

> <JCHEM_POLAR_SURFACE_AREA>
95.82999999999998

> <JCHEM_REFRACTIVITY>
78.9442

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrocefin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NITROCEFIN

$$$$


definition_checksum: 4933b2f5ce2eb184d48fe1078d41ddb4
format: sdf
definition:
  Mrv0541 02231217532D          

 13 14  0  0  0  0            999 V2000
    1.4289   -2.4750    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
    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 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
    1.4289    0.8250    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
    2.8579    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  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  2  0  0  0  0
  6  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
  2 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04744

> <SMILES>
OC1=CC(=O)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H

> <INCHI_KEY>
InChIKey=WVCHIGAIXREVNS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.376868508276573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
174.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1,2-dihydronaphthalene-1,2-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.4527522616666664

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
174.1528

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.413419143675926

> <JCHEM_PKA_STRONGEST_BASIC>
-6.554570466556236

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
48.057300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxynaphthalene-1,2-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXY-1,4-NAPHTHOQUINONE

$$$$


definition_checksum: 500eaf5951986ce331c45cdc2c3b6193
format: sdf
definition:
  Mrv0541 02231217532D          

 11 12  0  0  0  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
    1.4289    0.0000    0.0000 N   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
    0.7145   -1.2375    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  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  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04745

> <SMILES>
O=C1NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

> <INCHI_KEY>
InChIKey=LISFMEBWQUVKPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.82129022770587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
145.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.5971423416666664

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
145.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.952454233112086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1866847715175437

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
45.2792

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxoquinoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-OXOQUINOLINE

$$$$


definition_checksum: fb62b3d3aa143f0b7001f88c396bf56f
format: sdf
definition:
  Mrv0541 02231217532D          

 20 19  0  0  0  0            999 V2000
    5.6645    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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  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  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  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04746

> <SMILES>
CCCCC\C=C/C=C/CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+

> <INCHI_KEY>
InChIKey=GKJZMAHZJGSBKD-NMMTYZSQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.573282160590324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
280.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E,12Z)-octadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MASS>
280.4455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E,12Z)-octadeca-10,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10E,12Z)-octadeca-10,12-dienoic acid

> <SYNONYMS>
10-TRANS-12-CIS-OCTADECADIENOIC ACID

$$$$


definition_checksum: 92e5afb4f9a74518c1ee795954c38ead
format: sdf
definition:
  Mrv0541 02231217532D          

 20 19  0  0  0  0            999 V2000
   -0.7658    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    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
  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  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  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04747

> <SMILES>
CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+

> <INCHI_KEY>
InChIKey=ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17690453530015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H30O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MASS>
278.4296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.63539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E,13E,15Z)-octadeca-11,13,15-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID

$$$$


definition_checksum: ebbebb7fe9aef0fa48de68e2d223d5c9
format: sdf
definition:
  Mrv0541 02231217532D          

 48 51  0  0  1  0            999 V2000
    0.0418   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -3.8479    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
    2.2216   -2.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -2.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8068   -3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -1.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0050   -0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958   -2.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -1.6742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5811   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   -2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    0.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    1.9213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    3.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789    2.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363    0.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -3.5047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -3.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206   -3.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -6.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -7.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -8.0809    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  6  0  0  0
  7  9  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
 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
  9 17  1  6  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
 21 23  1  0  0  0  0
 20 24  1  1  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  1  0  0  0  0
 29 30  2  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
 32 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
  5 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 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
 40 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04748

> <SMILES>
C(C)(C)CN(C[C@@H](O)[C@@H](NC(=O)[C@H](C(C)C)N1CCN(CC2=CSC(C)=N2)C1=O)CC1=CC=CC=C1)S(=O)(=O)C1=CC=C(C=C1)\C=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1

> <INCHI_KEY>
InChIKey=PJLSJXTZOMOVBI-KKWNBLJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
74.29746739242698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
698.292024614

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H46N6O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl){4-[(1E)-(hydroxyimino)methyl]benzene}sulfonamido]-1-phenylbutan-2-yl]-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.562079731

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
698.896

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.235322252079321

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0522549888562684

> <JCHEM_PKA_STRONGEST_BASIC>
2.8928187022138556

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
185.98339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oximinoarylsulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
OXIMINOARYLSULFONAMIDE

$$$$


definition_checksum: 33405c40ae6db2d2bd17d6beabf012c9
format: sdf
definition:
  Mrv0541 02231217532D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  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
    7.2849    2.5559    0.0000 C   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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04749

> <SMILES>
SCCC(=O)SCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2

> <INCHI_KEY>
InChIKey=LHLHVBHXBHTTIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.35136218583977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
178.012220944

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-sulfanylpropanoyl)sulfanyl]propanal

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.8009137630000002

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
178.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.12088503602148

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.12651487202984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.011461085564074

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
46.0465

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-sulfanylpropanoyl)sulfanyl]propanal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

$$$$


definition_checksum: d63340b295513490107cfa60936659c1
format: sdf
definition:
  Mrv0541 02231217532D          

 30 33  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
    2.8579    3.3000    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   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 C   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
    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 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
    5.0013    1.2375    0.0000 F   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
    5.0013   -0.4125    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
    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 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
   -0.7145   -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 F   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  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 10 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
 16 18  1  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
 14 21  1  0  0  0  0
 21 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  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13 30  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04750

> <SMILES>
OC(=O)C1=CC(C(O)=O)=C(C=C1)C1=C2C=C(F)C(=O)C=C2OC2=CC(O)=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)

> <INCHI_KEY>
InChIKey=BRJCLSQFZSHLRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89464612575687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
412.039459084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H10F2O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.012723871333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
412.2967

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.158923176991234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2802790703413227

> <JCHEM_PKA_STRONGEST_BASIC>
1.8730732027191426

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
111.08809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oregon green 488

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
OREGON GREEN 488 CARBOXYLATE

$$$$


name: P01
definition_checksum: bc1aad8bf03a3a71cbf24351f9982a00
format: sdf
definition:
P01
  Mrv0541 02231217532D          

 28 30  0  0  0  0            999 V2000
   -2.9962   -1.8106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    0.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    1.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0051    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    2.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.1974    0.0000 H   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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04751

> <SMILES>
[H][C@@](CO)(NC1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=PMXCMJLOPOFPBT-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20491391114289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
388.177837159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25ClN6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.1044751040000005

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
388.894

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.799103232311058

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.92221742574575

> <JCHEM_PKA_STRONGEST_BASIC>
4.391332607760689

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
109.1005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purvalanol A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Purvalanol A

$$$$


definition_checksum: 049e4b15170119ec811128fda881f112
format: sdf
definition:
  Mrv0541 02231217532D          

 46 45  0  0  1  0            999 V2000
   -3.9471   13.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   14.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   13.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   14.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   14.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   14.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   13.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   12.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   11.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   12.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   11.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   12.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   12.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   12.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186   13.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   12.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   12.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   12.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7601   11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127   11.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963   10.4079    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755   10.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   10.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    9.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454   12.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980   12.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816   11.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670   13.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   12.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886   13.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9412   12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102   13.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3628   12.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4464   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7774   11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8610   10.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   10.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2826   10.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0352   10.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7042   11.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4568   10.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1258   11.2770    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  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04752

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/b16-14-,18-17-/t35-/m0/s1

> <INCHI_KEY>
InChIKey=ABDVMXLJKAKVKI-DATDAJMQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
81.54575662241476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
672.473005696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H69O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
8.73

> <JCHEM_LOGP>
12.044821767333332

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MASS>
672.9127

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865215

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
190.00699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphatidyl ethanol

$$$$


definition_checksum: 0795611f66f6c82d220aa5900c956158
format: sdf
definition:
  Mrv0541 02231217532D          

 25 28  0  0  1  0            999 V2000
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  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
   -1.9677    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    1.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2776    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    2.1360    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    2.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    2.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   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  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
    2.0701   -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
  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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  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
  8 14  1  0  0  0  0
 15 14  1  6  0  0  0
  3 15  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  1  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
 16 20  1  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
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04753

> <SMILES>
OC[C@H]1O[C@H]([C@@H]2O[C@H](CP(O)(O)=O)O[C@H]12)C1=CNC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

> <INCHI_KEY>
InChIKey=ZOEDLCUBOBTIHG-USQSKNHBSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.9635060356364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
373.067501015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N3O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-2.377073676426363

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
373.2552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.149060737121559

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7292702460984013

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34072350014567954

> <JCHEM_POLAR_SURFACE_AREA>
162.7

> <JCHEM_REFRACTIVITY>
81.86189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

$$$$


definition_checksum: 66e037995c1ec1d24103b21f64a3b74b
format: sdf
definition:
  Mrv0541 02231217532D          

 26 29  0  0  1  0            999 V2000
    5.5251   -1.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -2.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -1.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8337    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0637    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8878    1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    1.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1978    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    1.7741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    2.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247    1.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    2.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    0.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.6471    0.0000 C   0  0  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  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
 12  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  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
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 26 25  1  1  0  0  0
 12 26  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04754

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](CP(O)(O)=O)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
InChIKey=HYAPEMYRVFIHDJ-QWEIRQIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.77716153481389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
389.073649025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N5O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-3.302811910235577

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
389.2579

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.784754670809329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6694960682189697

> <JCHEM_PKA_STRONGEST_BASIC>
2.640097469248522

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999997

> <JCHEM_REFRACTIVITY>
81.79150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

$$$$


name: P2C
definition_checksum: cc44fcfe44abac5869df382137650c54
format: sdf
definition:
P2C
  Mrv0541 02231217532D          

 21 22  0  0  0  0            999 V2000
    0.1779    2.5801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    2.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    2.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    0.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    0.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -1.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.1051    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04756

> <SMILES>
OOOC1=C(Cl)C=C(NC2=CC=CC=C2C(O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)

> <INCHI_KEY>
InChIKey=SNAMTVTZDPUVRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.520254946955312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
328.985777817

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9Cl2NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3,5-dichloro-4-(hydroxyperoxy)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.345417723

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
330.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.785142650546144

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.871034347882469

> <JCHEM_PKA_STRONGEST_BASIC>
-2.241753159229405

> <JCHEM_POLAR_SURFACE_AREA>
88.02

> <JCHEM_REFRACTIVITY>
76.09129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,5-dichloro-4-(hydroxyperoxy)phenyl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHOXY}ETHOXY)PHENYLAMINO]BENZOIC ACID

$$$$


definition_checksum: 59f0f6caa6d60394c78350f0d09879ad
format: sdf
definition:
  Mrv0541 02231217532D          

 25 28  0  0  1  0            999 V2000
    5.5251   -1.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -2.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -1.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    0.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8337    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0637    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8878    1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    1.0596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8878    0.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    0.6471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1978    1.0596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    1.8846    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  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  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
 12  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 12 21  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04757

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](O[C@@H]12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1

> <INCHI_KEY>
InChIKey=GKAPYWCOOQBBHV-KXSYMAMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
31.933731503794853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
375.057998961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N5O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-2.977768568946168

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
375.2313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.320322191016629

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7963666353268439

> <JCHEM_PKA_STRONGEST_BASIC>
2.5908122063615218

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999997

> <JCHEM_REFRACTIVITY>
77.5089

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE

$$$$


definition_checksum: ef9c5b833b0f5040e236fd5f4b54d2a2
format: sdf
definition:
  Mrv0541 02231217532D          

 39 41  0  0  1  0            999 V2000
    4.4449    5.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    6.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    4.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    2.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074    0.8485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6824    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199    0.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824   -0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -1.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5074   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119   -3.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975   -4.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   -5.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449   -1.2949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1574   -0.5804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -0.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719   -0.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    4.4209    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
  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
 10 11  2  0  0  0  0
 10 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
 15 17  2  0  0  0  0
 12 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  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  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
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 26 31  1  0  0  0  0
 21 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
  4 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04758

> <SMILES>
CCS(=O)(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1

> <INCHI_KEY>
InChIKey=FJGWLOKDOKYXMU-FCHUYYIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.154992442378884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
555.226387891

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H33N7O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(1H-indol-3-yl)propanamido]pentanediamide

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.022540843021526

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
555.649

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.236268674283924

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654869781219926

> <JCHEM_PKA_STRONGEST_BASIC>
11.404221325647601

> <JCHEM_POLAR_SURFACE_AREA>
213.11999999999998

> <JCHEM_REFRACTIVITY>
157.034

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(1H-indol-3-yl)propanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)

$$$$


name: PB3
definition_checksum: 758f17d42bbd906022874c161355d262
format: sdf
definition:
PB3
  Mrv0541 02231217532D          

 28 30  0  0  0  0            999 V2000
    0.0312    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -4.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -4.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -4.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -1.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -4.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -0.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 26  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04759

> <SMILES>
CC1=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC=CC(C)=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)

> <INCHI_KEY>
InChIKey=GTBUZLPQANSGGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.8144178805122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.174275968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
3.445857840666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
374.4357

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.099404550734121

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.338096407787141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7813047407411444

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
109.2361

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)

$$$$


name: PB4
definition_checksum: cfcb55d0241ee083d7408a2fadc21c5f
format: sdf
definition:
PB4
  Mrv0541 02231217532D          

 30 32  0  0  0  0            999 V2000
   -0.5473    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -4.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    4.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -4.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473   -0.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    4.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    4.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    1.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -0.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -5.4461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    4.4539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 22  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 26  2  0  0  0  0
 16 29  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04760

> <SMILES>
CC1=C(F)C=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC(C)=C(F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)

> <INCHI_KEY>
InChIKey=PYFRREJCFXFNRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01414319470102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
410.155432314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20F2N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.7312617133333337

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
410.4166

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.104737544319448

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.143750140544306

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7813054681469507

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
109.66889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)

$$$$


name: PB5
definition_checksum: d6c95b268b0da32972ceed2e1c4e990f
format: sdf
definition:
PB5
  Mrv0541 02231217532D          

 26 28  0  0  0  0            999 V2000
   -0.2582    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    0.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996   -4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -4.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -1.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    1.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    4.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    4.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 18  1  0  0  0  0
  8 25  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04761

> <SMILES>
O=C(NCC1=CC=CN=C1)C1=CC(=NC=N1)C(=O)NCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

> <INCHI_KEY>
InChIKey=NHPBWKYFMTXWAA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04076402816763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
348.133473786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.01632979199999976

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
348.3586

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.031334502562732

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.027673277279966

> <JCHEM_PKA_STRONGEST_BASIC>
5.117142113636185

> <JCHEM_POLAR_SURFACE_AREA>
109.75999999999999

> <JCHEM_REFRACTIVITY>
94.83989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]

$$$$


definition_checksum: c65ffb642e10af71d69e8800cb675043
format: sdf
definition:
  Mrv0541 02231217542D          

 25 25  0  0  1  0            999 V2000
    0.0000   -3.3000    0.0000 C   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 N   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
    0.0000    0.0000    0.0000 C   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
   -0.7145    1.2375    0.0000 P   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
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    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  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  2  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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   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 O   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
    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  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  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04762

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@H](CCC(O)=O)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=JMRKOGDJNHPMHS-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.687269647911144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
378.082816728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanedioic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-4.763644282455021

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
378.2717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9145272628539738

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9767390567010104

> <JCHEM_PKA_STRONGEST_BASIC>
10.124799747203989

> <JCHEM_POLAR_SURFACE_AREA>
186.51

> <JCHEM_REFRACTIVITY>
82.77919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE

$$$$


definition_checksum: 5bfc2c6b4c2993298e8aadce654afc7d
format: sdf
definition:
  Mrv0541 02231217542D          

 21 22  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
    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
    2.1434   -3.7125    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
    1.4289   -4.1250    0.0000 N   0  3  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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -8.6625    0.0000 O   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
    0.0000   -4.1250    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
  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
  4  6  2  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
 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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 21  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04763

> <SMILES>
CC1=CC(C)=[N+](CCC2=CC=C(C=C2)S(N)(=O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1

> <INCHI_KEY>
InChIKey=UXBCHTZINZNVRG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14042127614293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.132373616

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H21N2O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.7241665554717445

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MASS>
305.415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.30445808842148

> <JCHEM_POLAR_SURFACE_AREA>
64.03999999999999

> <JCHEM_REFRACTIVITY>
86.3052

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM

$$$$


name: PM2
definition_checksum: 1acd0ef4b210d1d88b1506f7c5841a9f
format: sdf
definition:
PM2
  Mrv0541 02231217542D          

 30 33  0  0  0  0            999 V2000
   -0.4285   -2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -4.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -4.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -5.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -0.3975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    0.8400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    3.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    4.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    4.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    5.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    5.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    5.7900    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 13  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  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
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04764

> <SMILES>
NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC(CCC2=CC=CC=C2)=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2

> <INCHI_KEY>
InChIKey=CCLHROFBSWWOQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.424305370287726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
399.231062565

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.9868861433333325

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MASS>
399.528

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.484912592231868

> <JCHEM_POLAR_SURFACE_AREA>
59.220000000000006

> <JCHEM_REFRACTIVITY>
122.3701

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE

$$$$


definition_checksum: ee395180244e8db87a28e84eb072a83e
format: sdf
definition:
  Mrv0541 02231217542D          

 26 26  0  0  1  0            999 V2000
   -0.4599   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    2.3779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    2.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    2.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -0.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4606   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -1.7834    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 12 25  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04765

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@@](C)(CCC(O)=O)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=CNIVMJHNGQZEAY-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.50161186364792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
392.098466792

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpentanedioic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-4.286044481862285

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
392.2983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9182140185796035

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0041949898953915

> <JCHEM_PKA_STRONGEST_BASIC>
10.202158128707307

> <JCHEM_POLAR_SURFACE_AREA>
186.51

> <JCHEM_REFRACTIVITY>
87.49249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE

$$$$


definition_checksum: 018e618194fd12e3b4ac5cf8e5374e16
format: sdf
definition:
  Mrv0541 02231217542D          

 32 32  0  0  1  0            999 V2000
   -0.3615    0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    1.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    0.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0476    0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7197   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -0.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -0.1019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6701   -0.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897   -0.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843   -1.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3092   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3258    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    1.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.6552    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
  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
 10 11  2  0  0  0  0
 10 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
 12 17  1  1  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  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
  7 31  1  0  0  0  0
 31 32  2  0  0  0  0
  4 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04767

> <SMILES>
CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1

> <INCHI_KEY>
InChIKey=AIIJKVORRBMJHS-RRQGHBQHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.2760879085274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
487.192310571

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H33N5O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-N-[(1S)-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}-3-(methylsulfanyl)propyl]-3-hydroxy-2-(propane-1-sulfonamido)butanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.97545517270581

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
487.637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.144146233992455

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.588604732180855

> <JCHEM_PKA_STRONGEST_BASIC>
11.374825252125545

> <JCHEM_POLAR_SURFACE_AREA>
174.46999999999997

> <JCHEM_REFRACTIVITY>
136.29109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-N-[(1S)-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}-3-(methylsulfanyl)propyl]-3-hydroxy-2-(propane-1-sulfonamido)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID

$$$$


definition_checksum: de138ef9743790605d5772de71b33e13
format: sdf
definition:
  Mrv0541 02231217542D          

 27 28  0  0  1  0            999 V2000
   -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 N   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 N   0  3  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    1.5395    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
    2.1434   -0.4125    0.0000 C   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   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 11 23  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 27  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04768

> <SMILES>
CC1=NC=C(C[N+]2=CC=CC(CCO[P@](O)(=O)OP(O)(O)=O)=C2C)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1

> <INCHI_KEY>
InChIKey=ZHKSTKOYQKNDSJ-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42412677532028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
419.08854707

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H21N4O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridin-1-ium

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-6.728347482994765

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
419.2867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1980000960845008

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7783871427316553

> <JCHEM_PKA_STRONGEST_BASIC>
5.540391825718556

> <JCHEM_POLAR_SURFACE_AREA>
168.97000000000003

> <JCHEM_REFRACTIVITY>
99.1294

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrithiamine Pyrophosphate

$$$$


name: QYT
definition_checksum: aaf6c82cf09b042c7478134bcd1cb05c
format: sdf
definition:
QYT
  Mrv0541 02231217542D          

 18 20  0  0  0  0            999 V2000
   -0.0878    1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -0.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -1.3982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -2.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -1.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    1.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    0.3242    0.0000 C   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
  2  3  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 18  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04769

> <SMILES>
O=C1NC(=O)\C(S1)=C\C1=CC2=C(C=C1)N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-

> <INCHI_KEY>
InChIKey=SQWZFLMPDUSYGV-POHAHGRESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.84959626867049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.025897173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.175791529

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
257.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.902617548961312

> <JCHEM_PKA_STRONGEST_BASIC>
1.6302922609385633

> <JCHEM_POLAR_SURFACE_AREA>
71.95

> <JCHEM_REFRACTIVITY>
67.6134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE

$$$$


name: R6C
definition_checksum: bed6213d9f71a566fd857ca30861a37b
format: sdf
definition:
R6C
  Mrv0541 02231217542D          

 27 29  0  0  0  0            999 V2000
    2.6086   -2.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.5487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1797   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -0.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    0.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    1.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    3.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    3.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.1326    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  6  1  6  0  0  0
  3 27  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  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
 21 26  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04770

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(OCC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=HGADNQLEUZSUEJ-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64423422374483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
355.200825069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[6-(benzyloxy)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.2623336776666667

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
355.4341

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.38956027261565

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.00017340708213

> <JCHEM_PKA_STRONGEST_BASIC>
3.3523038180359843

> <JCHEM_POLAR_SURFACE_AREA>
85.09

> <JCHEM_REFRACTIVITY>
102.41370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[6-(benzyloxy)-9-isopropylpurin-2-yl]amino}butan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PURIN-2-YLAMINO)-BUTAN-1-OL

$$$$


definition_checksum: 5ad2ceff09b253681437cc3b746b2599
format: sdf
definition:
  Mrv0541 02231217542D          

 35 36  0  0  1  0            999 V2000
   -7.4876   -6.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161   -5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292   -5.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -5.8920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0899   -6.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745   -6.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6950   -6.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461   -7.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   -8.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045   -9.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891   -9.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0022   -8.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8307   -8.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5606  -10.1818    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.3453  -10.4367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.9476  -10.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -6.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -4.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -4.4945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4941   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -4.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -3.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -4.9070    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
  2  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
  7  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 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
 20 24  1  0  0  0  0
 24 25  1  1  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  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
 33 35  1  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04771

> <SMILES>
CC(C)C[C@H](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=FIZYZWLGMGGGBJ-OALUTQOASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
52.00705444305373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
489.269967265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H35N7O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-[(4-nitrophenyl)formamido]pentanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.8339186219999991

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
489.5679

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.237568689371216

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893712019567069

> <JCHEM_PKA_STRONGEST_BASIC>
11.28465903861894

> <JCHEM_POLAR_SURFACE_AREA>
188.73000000000002

> <JCHEM_REFRACTIVITY>
131.19689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-[(4-nitrophenyl)formamido]pentanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE

$$$$


definition_checksum: d8578030431553d82bfe96630248dc97
format: sdf
definition:
  Mrv0541 02231217542D          

 34 35  0  0  1  0            999 V2000
   -8.2021   -6.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0306   -6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6437   -5.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460   -5.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -6.3045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8044   -7.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5890   -7.3664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3341   -8.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8440   -6.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3736   -7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5452   -8.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321   -8.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1036   -9.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8882  -10.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5013   -9.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3298   -8.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8482   -6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -6.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -5.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2287   -4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -4.9070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2086   -5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -6.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -4.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -5.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -4.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -5.3195    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
  2  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
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 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
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04772

> <SMILES>
CC(C)C[C@H](NS(=O)(=O)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=DSVCYWOHJLRGMK-PMACEKPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.93453656562269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
494.267524424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H38N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-(phenylmethane)sulfonamidopentanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.08009656774993248

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
494.651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.164906244445394

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.184681869830131

> <JCHEM_PKA_STRONGEST_BASIC>
11.289129427510515

> <JCHEM_POLAR_SURFACE_AREA>
159.98000000000002

> <JCHEM_REFRACTIVITY>
131.53909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-phenylmethanesulfonamidopentanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE

$$$$


definition_checksum: 9c5ff1b4ce5107de8d083d9df0cdc23e
format: sdf
definition:
  Mrv0541 02231217542D          

 19 18  0  0  1  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  1  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
    6.9020    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  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    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
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9033    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  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
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04773

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1

> <INCHI_KEY>
InChIKey=CWLWBMWELZSMPG-IWSPIJDZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.630032308187758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
276.120902994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.16792425133333364

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
276.283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.407216648532593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9121924248903532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834379323016

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
63.40790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE

$$$$


definition_checksum: 6373875286546e318c7232d39c96988a
format: sdf
definition:
  Mrv0541 02231217542D          

 68 69  0  0  1  0            999 V2000
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    4.9540    2.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5669    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9632    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 59 67  1  6  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04774

> <SMILES>
CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(C)\C[C@H](CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1

> <INCHI_KEY>
InChIKey=LOYDTENNTZZQJM-DIUYYEMASA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
107.69539297934284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
957.617741875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C54H87NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methylformamide

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
7.542038328000002

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MASS>
958.2675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.069822871345266

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.56837492985709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3530664858846975

> <JCHEM_POLAR_SURFACE_AREA>
154.59

> <JCHEM_REFRACTIVITY>
271.12630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methylformamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reidispongiolide A

$$$$


definition_checksum: 365f81afbf1f929f4a804ecc5cc7aa96
format: sdf
definition:
  Mrv0541 02231217542D          

 63 64  0  0  1  0            999 V2000
   -2.6179   -5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -5.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -5.7992    0.0000 C   0  0  1  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
   -2.2216   -6.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -5.5703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2400   -4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -6.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -6.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -6.2568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5342   -5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -6.8288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7324   -7.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9213   -5.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -7.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1103   -6.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -6.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -5.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -7.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   -7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845   -7.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -8.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -9.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2900  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771  -10.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643  -10.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0735  -11.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808  -11.9771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6864  -11.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827  -12.7780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6771  -13.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900  -13.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0919  -13.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992  -14.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1011  -14.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085  -15.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048  -13.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029  -12.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085  -12.0915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5158  -12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066  -11.2907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9121  -10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -9.9178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3177  -10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -9.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -8.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -7.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3269   -8.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140  -11.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195  -10.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845  -13.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864  -14.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808   -9.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -9.5746    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  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  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  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
 26 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  2  0  0  0  0
 32 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
 31 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  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  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 19 56  1  0  0  0  0
 56 57  1  6  0  0  0
 49 58  1  6  0  0  0
 58 59  1  0  0  0  0
 40 60  1  6  0  0  0
 60 61  1  0  0  0  0
 29 62  1  1  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04775

> <SMILES>
CC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C/C=C(C)/C[C@H](CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-21,23-24,29,33-38,40-42,44-47,50-51H,16,22,25-28,30-31H2,1-15H3/b19-17-,23-20+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,50-,51-/m0/s1

> <INCHI_KEY>
InChIKey=GATPHXXEPJBDKA-DCQWOVGRSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
101.48676072253579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
888.596278152

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C51H84O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
8.635227070666666

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MASS>
889.2055

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.392386015244863

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.569096389338753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3526897617682843

> <JCHEM_POLAR_SURFACE_AREA>
134.28000000000003

> <JCHEM_REFRACTIVITY>
252.99599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reidispongiolide C

$$$$


name: RMC
definition_checksum: 2a46cd29e4806b6164d7cce407495be5
format: sdf
definition:
RMC
  Mrv0541 02231217542D          

 28 30  0  0  0  0            999 V2000
    2.3566   -2.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -1.7542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9277   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -0.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.7717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2132    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9277    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -2.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3 28  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04776

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(=N1)N(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=YPYWONAECUVKHY-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13396738951238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.232459548

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-({6-[benzyl(methyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)butan-1-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.528048802000001

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
368.4759

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.434031547969767

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.33007376941746

> <JCHEM_PKA_STRONGEST_BASIC>
5.401056624043042

> <JCHEM_POLAR_SURFACE_AREA>
79.1

> <JCHEM_REFRACTIVITY>
110.37910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({6-[benzyl(methyl)amino]-9-isopropylpurin-2-yl}amino)butan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)-9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL

$$$$


definition_checksum: 61848109759e65ad091e8066102ff3e9
format: sdf
definition:
  Mrv0541 02231217542D          

 12 13  0  0  1  0            999 V2000
    0.0000    6.7276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3151    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    6.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3007    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 10 12  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04777

> <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)[C@@H]1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=YKIUTLHCSNCTDZ-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.380421497389174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
165.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(4-nitrophenyl)oxirane

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.6772488683333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
165.1461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2129402001703005

> <JCHEM_POLAR_SURFACE_AREA>
58.35

> <JCHEM_REFRACTIVITY>
42.65100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-4-nitrostyrene oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-4-Nitrostyrene oxide

$$$$


definition_checksum: 89961e09c68ddd6e307b387ea0bc01a2
format: sdf
definition:
  Mrv0541 02231217542D          

 24 25  0  0  1  0            999 V2000
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    0.0000 C   0  0  1  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
    1.8414   -0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.0789    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
  4  3  1  6  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
  4 10  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
  2 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04778

> <SMILES>
C[C@@H](N[C@@H](NCC(O)O)NC1=CC=C(CN)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1

> <INCHI_KEY>
InChIKey=LPSXGZAUAOMRNU-FZKQIMNGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.580665440874675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
330.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(R)-{[4-(aminomethyl)phenyl]amino}({[(1R)-1-phenylethyl]amino})methyl]amino}ethane-1,1-diol

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.6425509020000002

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
330.4246

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.698510992161827

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194924903847339

> <JCHEM_PKA_STRONGEST_BASIC>
9.617371988086873

> <JCHEM_POLAR_SURFACE_AREA>
102.57

> <JCHEM_REFRACTIVITY>
96.76650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(R)-{[4-(aminomethyl)phenyl]amino}({[(1R)-1-phenylethyl]amino})methyl]amino}ethane-1,1-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SC45647

$$$$


name: SEH
definition_checksum: 46208f72ab3ddbca38ecb6e9f943818d
format: sdf
definition:
SEH
  Mrv0541 02231217542D          

 17 17  0  0  0  0            999 V2000
   -0.2171   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    0.3113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -2.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -2.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    1.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    1.5488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    1.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244    2.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04779

> <SMILES>
CCS\C(CC1=CC=CC=C1)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-

> <INCHI_KEY>
InChIKey=VZFUNHITNWTQFU-KHPPLWFESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.795558800587987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.028599289

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(Z)-[1-(ethylsulfanyl)-2-phenylethylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.047548850860993

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
275.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3521709271940523

> <JCHEM_PKA_STRONGEST_BASIC>
0.2037596523474472

> <JCHEM_POLAR_SURFACE_AREA>
75.96

> <JCHEM_REFRACTIVITY>
67.04170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-[1-(ethylsulfanyl)-2-phenylethylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

$$$$


definition_checksum: e26e188a95dce02a99c4117cc58365ee
format: sdf
definition:
  Mrv0541 02231217542D          

 62 62  0  0  1  0            999 V2000
  -10.7460   12.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3211   12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5777   13.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8962   12.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1528   12.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713   12.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279   12.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464   12.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   12.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   12.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   12.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   12.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   12.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   12.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   11.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   12.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   11.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   12.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   11.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   12.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   11.6620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660   10.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   12.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   12.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529   11.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   11.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1582   12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387   14.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8572   14.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192   15.3103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2377   15.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   16.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626   15.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7246   16.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   15.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0875   15.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690   15.0957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   14.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340   15.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4505   14.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   14.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9636   13.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778   11.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7158   10.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   11.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2027   11.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9461   11.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6276   11.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3710   11.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525   11.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7959   11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4774   11.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208   11.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023   10.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6457   11.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3272   10.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0706   11.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7521   10.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4956   11.0539    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  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  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  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
 33 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 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
 31 44  1  0  0  0  0
 44 45  1  1  0  0  0
 28 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04780

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1

> <INCHI_KEY>
InChIKey=QTTLKKFUOJQIRB-JOLIRYOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
112.7961374555687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
907.641848135

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H93NO12S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(2R)-2-hydroxytetracosanamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
10.092886815089553

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
908.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.008843427014513

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8473977473969372

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981132300553168

> <JCHEM_POLAR_SURFACE_AREA>
212.30999999999997

> <JCHEM_REFRACTIVITY>
246.48100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfatide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfatide

$$$$


definition_checksum: c80a16827505f058798ba0cc57a7dc46
format: sdf
definition:
  Mrv0541 02231217542D          

  8  7  0  0  0  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  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 C   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
  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
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04781

> <SMILES>
OCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)

> <INCHI_KEY>
InChIKey=PHOJOSOUIAQEDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.181396826694243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxypentanoic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.07035115399999997

> <ALOGPS_LOGS>
0.31

> <JCHEM_MASS>
118.1311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.91852576987235

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.594243850553478

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9596369806312381

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.4013

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyvaleric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04781

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-hydroxyvaleric acid

$$$$


definition_checksum: eada8a6ac91c3da1f1880f330abfa66b
format: sdf
definition:
  Mrv0541 02231217542D          

 12 13  0  0  1  0            999 V2000
    0.0000    6.7276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3151    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    6.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3007    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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04782

> <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)[C@H]1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1

> <INCHI_KEY>
InChIKey=YKIUTLHCSNCTDZ-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.373784071002351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
165.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(4-nitrophenyl)oxirane

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.6772488683333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
165.1461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2129402001703005

> <JCHEM_POLAR_SURFACE_AREA>
58.35

> <JCHEM_REFRACTIVITY>
42.65100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-4-nitrostyrene oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-4-Nitrostyrene oxide

$$$$


definition_checksum: d2beefc5bb604e1a4550ff15657e6d32
format: sdf
definition:
  Mrv0541 02231217552D          

 68 69  0  0  1  0            999 V2000
    0.2682    6.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    5.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    5.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3538    5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    6.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    6.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    5.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    5.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    5.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    4.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    4.1555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9822    3.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0562    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    3.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.2752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8301    1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5222    1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.5543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2968   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9505    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    2.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2267    2.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3316    1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    3.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1506    3.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    4.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    5.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    4.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    4.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    4.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    3.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2556    2.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    1.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    3.5342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6011    3.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.7535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9639    2.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8012    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723    1.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5057    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818    1.3680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1246    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9340    0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4768    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2863    0.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5529    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   -0.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484    2.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.3082    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
  5  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
 10 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
 14 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  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  2  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  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 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  2  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  6  0  0  0
 26 42  1  1  0  0  0
 42 43  1  0  0  0  0
 18 44  1  1  0  0  0
 44 45  1  0  0  0  0
 13 46  1  1  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 59 67  1  6  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04783

> <SMILES>
CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(C)/C[C@H](CC2=CC(=O)O[C@H]([C@H]2O)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@@H](O)C[C@@H](OC)\C=C\[C@@H]1C)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17-/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1

> <INCHI_KEY>
InChIKey=MINVLQAHLUCDIO-GLLDUQGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
107.45079692268537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
959.597006433

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C53H85NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,4R,5R,9S,10S,11S)-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
5.979915677333334

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MASS>
960.2403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.830874547015505

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48670066850627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.882015039406271

> <JCHEM_POLAR_SURFACE_AREA>
185.82

> <JCHEM_REFRACTIVITY>
267.58260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,4R,5R,9S,10S,11S)-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04783

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sphinxolide B

$$$$


definition_checksum: 3bdbdfb88403724882618e0890891ae0
format: sdf
definition:
  Mrv0541 02231217552D          

  9  9  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
    0.7145    2.0625    0.0000 C   0  0  1  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  1  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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04784

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1

> <INCHI_KEY>
InChIKey=WAPNOHKVXSQRPX-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.70238624472817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-phenylethan-1-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.6224710733333327

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
122.1644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.807494219723608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8830020282928936

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.292699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphenyl carbinol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylphenyl carbinol

$$$$


definition_checksum: f5acbd31776c215c664c0f177b06b1cc
format: sdf
definition:
  Mrv0541 02231217552D          

 43 47  0  0  1  0            999 V2000
   -7.1673    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    1.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838    1.4367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7419    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    1.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2139    1.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    2.2803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7501    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    3.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7568    4.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    3.4069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4559    3.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    2.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    1.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0889   -2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -1.3600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2444   -0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.5574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8297    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6290   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.5105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0414   -1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -2.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.9357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3779    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.3307    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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  6  0  0  0
  7  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  0  0  0  0
 12 13  1  6  0  0  0
 12 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
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  6  0  0  0
 34 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
 19 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04785

> <SMILES>
CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(O)=C(C(=O)\C=C\C(\C)=C\[C@@H](C)[C@@H]2O[C@]3(C)O[C@@H](C=C[C@]33CO3)[C@@H]2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35,39H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+/t17-,18+,19+,20+,21+,23+,24+,26+,28+,31+,32+/m1/s1

> <INCHI_KEY>
InChIKey=UEFVDAXLJNYMAZ-ONVRBHABSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
63.68759072609303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
600.304681016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H44N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-4-[(2E,4E,6R)-6-[(1S,2S,5S,6S,7S)-1,6-dimethyl-8,9-dioxaspiro[bicyclo[3.3.1]nonane-2,2'-oxiran]-3-en-7-yl]-4-methylhepta-2,4-dienoyl]-5-hydroxy-1-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-N-methylpropanamide

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
3.540275842999999

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
600.6998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2311371384764085

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.246581267445799

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26364843763379187

> <JCHEM_POLAR_SURFACE_AREA>
147.16000000000003

> <JCHEM_REFRACTIVITY>
169.6426

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptolydigin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Streptolydigin

$$$$


name: T98
definition_checksum: 89881f1d0c8a530ad8c588631e48e763
format: sdf
definition:
T98
  Mrv0541 02231217552D          

 21 23  0  0  0  0            999 V2000
   -2.0708    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.5063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -0.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    0.7757    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 12  1  0  0  0  0
  2 21  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  2  0  0  0  0
  5 13  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  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 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04787

> <SMILES>
CN1C(=CC=C1C1=CC=C2NC(=S)OC(C)(C)C2=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)

> <INCHI_KEY>
InChIKey=PYVFWTPEBMRKSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32711254665651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
297.093582807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.8153798739999996

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
297.375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.79069582545023

> <JCHEM_PKA_STRONGEST_BASIC>
-2.066053929183009

> <JCHEM_POLAR_SURFACE_AREA>
49.98

> <JCHEM_REFRACTIVITY>
88.4154

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanaproget

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tanaproget

$$$$


