# compounds

definition_checksum: 84f8849705d380571d5f636336694afa
format: sdf
definition:
  Mrv0541 02231217252D          

 23 24  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  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   -0.4125    0.0000 C   0  0  1  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
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04096

> <SMILES>
OC[C@@H]1N[C@H](O)[C@@H](O)[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/C12H23NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-21H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11+,12+/m0/s1

> <INCHI_KEY>
InChIKey=ABKILQNIPWRUHO-IHLXQJDHSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.886574858745508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
341.132195961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H23NO10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}piperidine-2,3,4-triol

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-5.020802770333333

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
341.3117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.512564388565604

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.981749860206397

> <JCHEM_PKA_STRONGEST_BASIC>
7.03331616594534

> <JCHEM_POLAR_SURFACE_AREA>
192.32999999999998

> <JCHEM_REFRACTIVITY>
70.0176

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}piperidine-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Amino-5-Deoxy-Cellobiono-1,5-Lactam

$$$$


definition_checksum: e00bfab9d4bcddd3f8d599ef29cc59f2
format: sdf
definition:
  Mrv0541 02231217252D          

 36 38  0  0  1  0            999 V2000
   -3.3396   -3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -4.7792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9106   -5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -6.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1962   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5348   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8443   -6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -6.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9839   -7.4212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3194   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -7.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5638   -7.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -6.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -7.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6251   -7.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -6.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0540   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -5.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0540   -4.7792    0.0000 F   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  1  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  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  6  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 18 23  1  1  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04097

> <SMILES>
OC[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=OAPPZHVTNHJVAL-LJMZODOWSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03786643492583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
568.050683927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23FN2O16P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-4.105516304666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
568.2928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563242406230816

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732598849480052

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9865463647051342

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
104.7637

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04097

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose

$$$$


definition_checksum: f272edc23cb8cad3e15bb3e88de6b9a5
format: sdf
definition:
  Mrv0541 02231217252D          

 40 43  0  0  1  0            999 V2000
   -1.9235   -3.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -3.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -3.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -6.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458   -6.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -4.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -3.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -6.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -6.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6392   -5.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3537   -6.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2920   -6.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8968   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7126   -7.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1251   -6.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8237   -5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0353   -5.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9124   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5574   -4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3254   -4.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4344   -3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0794   -2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9565   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1885   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0656   -1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5435   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6665   -3.1784    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  2  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
  4 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
 14 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
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  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  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
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 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
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04098

> <SMILES>
OC(=O)C1=CC=CC(O)=C1C(=O)C1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CCCNC[C@@H]1NC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22+/m0/s1

> <INCHI_KEY>
InChIKey=XYUFCXJZFZPEJD-PGRDOPGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.45874079930983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
550.158745062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H26N2O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2,6-dihydroxy-4-({[(3S,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.3908398926862056

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
550.5134

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.475229340166567

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.975795398073315

> <JCHEM_PKA_STRONGEST_BASIC>
9.739433871462127

> <JCHEM_POLAR_SURFACE_AREA>
202.71999999999997

> <JCHEM_REFRACTIVITY>
141.50849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2,6-dihydroxy-4-({[(3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04098

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol

$$$$


definition_checksum: 3d3f1586d59519b0d474bea1d9f90ff7
format: sdf
definition:
  Mrv0541 02231217252D          

 44 48  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9685    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1081    2.5796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4436    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    2.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6880    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    3.3803    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6766    4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4971    4.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9820    3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8260    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314    2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519    2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    1.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  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
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 27 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  CHG  1  32   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04099

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)[N+]2=CC=CC(=C2)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15+,16+,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=SENPVEZBRZQVST-AAIUHBJKSA-O

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.32246319810208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
665.100962248

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H27N6O15P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4R,5S)-5-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-9.903882765378548

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
665.4178

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7415559190418497

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.806037990060684

> <JCHEM_PKA_STRONGEST_BASIC>
4.999192236037052

> <JCHEM_POLAR_SURFACE_AREA>
312.46999999999997

> <JCHEM_REFRACTIVITY>
140.17470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4R,5S)-5-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deamido-Nad+

$$$$


definition_checksum: d55fe5c318a99c658091b0c440e485e7
format: sdf
definition:
  Mrv0541 02231217252D          

 21 24  0  0  0  0            999 V2000
    2.7183    0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.9186    0.0000 Re  0  3  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.9186    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5339   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -0.9186    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.5964   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  3  0  0  0  0
  8  3  1  1  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
 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  3  1  1  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 21  1  0  0  0  0
 12 21  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04100

> <SMILES>
[O]#C[Re+]1(C#[O])(C#[O])N2C=CC=C3C=CC4=CC=CN1C4=C23

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q-2;;;;+3

> <INCHI_KEY>
InChIKey=MJGBWBLYZOUDIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.497969388887242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
451.009242919

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H8N2O3Re

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium

> <ALOGPS_LOGP>
1.86

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
450.443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
112.82169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I)

$$$$


name: CK3
definition_checksum: 44cbf1818678c9ed5f533ab6c71f7f11
format: sdf
definition:
CK3
  Mrv0541 02231217252D          

 17 18  0  0  0  0            999 V2000
   -1.0882    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    1.1383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -0.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -1.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -0.6363    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
  3  7  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  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04101

> <SMILES>
CC1=NC(C)=C(S1)C1=CC=NC(N\C=N/O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)

> <INCHI_KEY>
InChIKey=OVKZTPFHUYGZBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.364697356068163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.068430689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.8700223776666665

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
249.292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.436851188028767

> <JCHEM_PKA_STRONGEST_BASIC>
2.6405812109657174

> <JCHEM_POLAR_SURFACE_AREA>
83.29

> <JCHEM_REFRACTIVITY>
65.6514

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxymethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04101

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)Pyrimidin-2-Yl]-N'-Hydroxyimidoformamide

$$$$


definition_checksum: 5829bb5390b190678512cba5b6e10c57
format: sdf
definition:
  Mrv0541 02231217252D          

 19 21  0  0  1  0            999 V2000
   -1.8505    0.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  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
   -0.6955    3.4867    0.0000 O   0  0  0  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  1  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  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
 10 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04102

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5+,7-,10+/m0/s1

> <INCHI_KEY>
InChIKey=CQKMBZHLOYVGHW-CBPNBUAGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.538468621068734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.112738344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-4-amino-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-2.197845668333333

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
266.2566

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.71370113916236

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.375615625951369

> <JCHEM_PKA_STRONGEST_BASIC>
8.351675528323431

> <JCHEM_POLAR_SURFACE_AREA>
145.33

> <JCHEM_REFRACTIVITY>
64.8531

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-adenosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-Adenosine

$$$$


definition_checksum: 45a1b6e2e5b454a9212840e96120884d
format: sdf
definition:
  Mrv0541 02231217252D          

  9  9  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
    1.4289    0.8250    0.0000 N   0  3  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04103

> <SMILES>
C[N+]1=C(N)C=CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1

> <INCHI_KEY>
InChIKey=UPHQQDZIRIHPHU-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.268130171062573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
126.066736893

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H8N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1-methyl-2-oxo-2,3-dihydropyrimidin-1-ium

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-4.301929061805079

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
126.1365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.520816361889803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820666774069685

> <JCHEM_POLAR_SURFACE_AREA>
58.13

> <JCHEM_REFRACTIVITY>
33.6452

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcytosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methylcytosine

$$$$


definition_checksum: 4fd1977acbe3ecd0d27f04f149aba826
format: sdf
definition:
  Mrv0541 02231217252D          

 11 12  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   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
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  2 11  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04104

> <SMILES>
CN1C=NC(N)=C2N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3

> <INCHI_KEY>
InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.4766852580298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.070145249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-3H-purin-6-amine

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.3073366643333334

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
149.1533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.30023185725119

> <JCHEM_PKA_STRONGEST_BASIC>
3.0308081279002455

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
41.495999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyladenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04104

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methyladenine

$$$$


definition_checksum: 7539cf8fee7ba27c9f912a176e288199
format: sdf
definition:
  Mrv0541 02231217252D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   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
    5.8559    2.5559    0.0000 C   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 N   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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04105

> <SMILES>
CCCCCCCNC=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)

> <INCHI_KEY>
InChIKey=YAUHDTOEJHVKJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.987857641728617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
143.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-heptylformamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.8022940393333335

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
143.2267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.879316005207023

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3750741707419353

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
42.5487

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-heptylformamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Heptylformamide

$$$$


definition_checksum: 1f3844f8ec84d6428d030cb47775ad92
format: sdf
definition:
  Mrv0541 02231217252D          

 19 18  0  0  1  0            999 V2000
    4.3876    0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    1.5936    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611    0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    2.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    2.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0102    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775    1.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    2.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273    3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    1.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9503    2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7118    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674    2.6441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4005    1.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619    0.8245    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
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04106

> <SMILES>
CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=YAKWPXVTIGTRJH-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.11562321314338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.075084952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19ClN3O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl [(1S)-1-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}ethyl]phosphonate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.2813361289999992

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
315.691

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.064619217012673

> <JCHEM_PKA_STRONGEST_BASIC>
-5.374898733535609

> <JCHEM_POLAR_SURFACE_AREA>
97.29999999999998

> <JCHEM_REFRACTIVITY>
71.4238

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl (1S)-1-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}ethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04106

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fotemustine

> <SYNONYMS>
Fotemustina; Fotemustinum

$$$$


definition_checksum: 34416db511c6dc33385a37c291a5e670
format: sdf
definition:
  Mrv0541 02231217252D          

 39 43  0  0  0  0            999 V2000
    1.0310   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  2  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  2  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04107

> <SMILES>
CCOC(=O)CO\N=C(\C1=CC=CC=N1)C1(CC1)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-

> <INCHI_KEY>
InChIKey=RNOYCNIZOAIUSV-LSWMGQQCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.65606137766957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
525.248837893

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H31N7O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.2376319780000005

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
525.6015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.15826888577202

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156606705091

> <JCHEM_POLAR_SURFACE_AREA>
140.5

> <JCHEM_REFRACTIVITY>
159.4465

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester

$$$$


name: AO1
definition_checksum: 55689d1303750dc9f4db592feebc10f0
format: sdf
definition:
AO1
  Mrv0541 02231217252D          

 27 28  0  0  0  0            999 V2000
   -5.0064   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.4218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -0.0093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7196   -0.4218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0052   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.0093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1383   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -1.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    0.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  1  0  0  0
  6 25  1  1  0  0  0
  7  8  1  0  0  0  0
  7 23  1  6  0  0  0
  7 26  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  6  0  0  0
 10 27  1  6  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04108

> <SMILES>
[H][C@](N)(CCSCC)[C@]([H])(O)C(=O)N[C@@]([H])(C)C1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=AIIOXZPEXXZCML-KKXDTOCCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96465533012814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.171498776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.242670462666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
346.487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.965688040865043

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58619959458504

> <JCHEM_PKA_STRONGEST_BASIC>
8.753150350521663

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
100.5468

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide

$$$$


name: SBZ
definition_checksum: 1549537e7f2447194b234f146c58b5be
format: sdf
definition:
SBZ
  Mrv0541 02231217252D          

 16 17  0  0  0  0            999 V2000
   -1.4616    1.2489    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.9158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4479   -2.7557    0.0000 N   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
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  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
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  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  1  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04109

> <SMILES>
NC(=[NH2+])C1=CC=C(COB2OCCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1

> <INCHI_KEY>
InChIKey=XCLFQXCQQHVLJQ-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.278690452659276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
221.10974779

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H14BN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
2.268

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
221.041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.473136967106754

> <JCHEM_POLAR_SURFACE_AREA>
79.3

> <JCHEM_REFRACTIVITY>
66.2568

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine

$$$$


definition_checksum: 91f118a9bf6e0665e8adae3b0c59e1a0
format: sdf
definition:
  Mrv0541 02231217252D          

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M  CHG  2   9   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04110

> <SMILES>
CC1=CC=C(O)C(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3

> <INCHI_KEY>
InChIKey=SYDNSSSQVSOXTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.221758011951971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
153.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-nitrophenol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.1230860729999996

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
153.1354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7953609412860425

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6416532585953805

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
40.404799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nitro-P-cresol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Nitro-P-Cresol

$$$$


definition_checksum: 7b773675e45fbaeda9b0275c2eb601ee
format: sdf
definition:
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04111

> <SMILES>
CN[C@H](CC(C)C)C(=O)N[C@H]1[C@@H](O)C2=CC(Cl)=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=CC(=C3)[C@@H](NC(=O)[C@@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H](NC(=O)[C@@H](NC1=O)[C@@H](O[C@@H]1C[C@@](C)(N)C(=O)[C@H](C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35+,42+,44+,46+,47+,48-,49-,50-,51-,52+,53-,54+,55-,65-,66+/m0/s1

> <INCHI_KEY>
InChIKey=WKNFBFHAYANQHF-QITLWLKTSA-N

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
139.66918252127496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
1445.414549723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C66H73Cl2N9O24

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,18S,19S,22R,25R,28R,40S)-2-{[(2S,4R,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-22-(carbamoylmethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
-3.3293300787557154

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
1447.238

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.90593133576373

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.987617524302359

> <JCHEM_PKA_STRONGEST_BASIC>
8.808409055109871

> <JCHEM_POLAR_SURFACE_AREA>
527.3299999999999

> <JCHEM_REFRACTIVITY>
345.9169000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
balhimycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balhimycin

$$$$


definition_checksum: 9dbdf1fa26b2408c7f619a1679634655
format: sdf
definition:
  Mrv0541 02231217262D          

 35 34  0  0  1  0            999 V2000
   15.3730    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   32.2184    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3934   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    6.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 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
 21 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04112

> <SMILES>
CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](O)(=O)OCCSC)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m0/s1

> <INCHI_KEY>
InChIKey=ZULTVWFLRZJENJ-SANMLTNESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.76438817978018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
539.340945667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H54NO6PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-acetamido-3-(octadecyloxy)propoxy][2-(methylsulfanyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
7.110701437333333

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MASS>
539.749

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.940096519434444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9184338837222357

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9526413879209387

> <JCHEM_POLAR_SURFACE_AREA>
94.09

> <JCHEM_REFRACTIVITY>
147.13729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-3-(octadecyloxy)propoxy(2-(methylsulfanyl)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04112

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Octadecyl-2-Acetamido-2-Deoxy-Sn-Glycerol-3-Phosphoethylmethyl Sulfide

$$$$


definition_checksum: 22a1d420de1b6461603cf66e0c983658
format: sdf
definition:
  Mrv0541 02231217262D          

  8  8  0  0  0  0            999 V2000
    0.0000    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  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04113

> <SMILES>
O=CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2

> <INCHI_KEY>
InChIKey=FEWLNYSYJNLUOO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.49722747990726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
113.084063979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidine-1-carbaldehyde

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.2187312269999998

> <ALOGPS_LOGS>
0.40

> <JCHEM_MASS>
113.1576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.010242103300390992

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
31.910799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formylpiperidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04113

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Formylpiperidine

$$$$


name: HUX
definition_checksum: 0695f8bfb5160b4254e65113079cf06a
format: sdf
definition:
HUX
  Mrv0541 02231217262D          

 23 26  0  0  0  0            999 V2000
    2.0656   -2.6926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -1.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.8772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8001    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    1.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2912   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  6  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04114

> <SMILES>
[H][C@]12CC3=C(C(N)=C4C=CC(Cl)=CC4=N3)[C@]([H])(CC(CC)=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1

> <INCHI_KEY>
InChIKey=QTPHSDHUHXUYFE-NWDGAFQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11357370299516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.123676325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.113078596333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
298.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.067118908431956

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
88.4385

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine

$$$$


definition_checksum: c57853191a12d759d3ab789f2c3c8a4c
format: sdf
definition:
  Mrv0541 02231217262D          

 25 29  0  0  0  0            999 V2000
   -2.0514   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -3.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -3.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -3.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -3.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -3.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259   -2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -2.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -4.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -5.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -4.7037    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8466   -4.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -4.7539    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
  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  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 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
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04115

> <SMILES>
COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

> <INCHI_KEY>
InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.91909526249597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
336.123583069

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C20H18NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.2833122858050783

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MASS>
336.3612

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3828748310453145

> <JCHEM_POLAR_SURFACE_AREA>
40.8

> <JCHEM_REFRACTIVITY>
93.52329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
berberine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Berberine

$$$$


definition_checksum: bf08d5d18ef1a2ce8ca32797709ff55d
format: sdf
definition:
  Mrv0541 02231217262D          

 23 24  0  0  1  0            999 V2000
    0.7145   -1.2375    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
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  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   -4.9500    0.0000 C   0  0  1  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
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
  6  7  1  0  0  0  0
  8  7  1  6  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  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04116

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=DLRVVLDZNNYCBX-CAPXFGMSSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.909380837571877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.17

> <JCHEM_MASS>
342.2965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133081366054801

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.248198780146973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allolactose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04116

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allolactose

$$$$


definition_checksum: 4abfea3e34bd8d6c0096f623539a523e
format: sdf
definition:
  Mrv0541 02231217262D          

 61 64  0  0  1  0            999 V2000
  -19.7337    6.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9943    7.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9415    8.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3077    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5683    7.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8817    6.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9345    5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6739    5.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3605    5.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2479    5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3007    4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6669    3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8747    4.4554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1881    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4487    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7621    3.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0227    4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9699    5.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3361    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9101    3.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1707    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    4.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4841    3.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5369    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3787    3.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1106    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    4.2725    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2133    3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    5.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    4.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    4.1810    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6106    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    4.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    3.6321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2670    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    3.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2127    2.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9261    1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    2.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6543    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.6008    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    4.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    5.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    4.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    4.1225    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  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
  7 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
 12 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  1  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  6  0  0  0
 36 38  2  0  0  0  0
 36 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  6  0  0  0
 44 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  2  0  0  0  0
 43 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04117

> <SMILES>
O[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\C1=CC=C(N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25+,26-,27+,31+/m0/s1

> <INCHI_KEY>
InChIKey=WWUPGKDRUIPTRA-OBPDMEEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
88.46230419197418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
940.199272344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H47N8O17P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-({2-[(2-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-5.488916898932355

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
940.745

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6753862133218314

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251929705448582

> <JCHEM_PKA_STRONGEST_BASIC>
5.122809698191704

> <JCHEM_POLAR_SURFACE_AREA>
366.8699999999999

> <JCHEM_REFRACTIVITY>
217.05280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3S)-3-({2-[(2-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04117

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(N,N-Dimethylamino)Cinnamoyl-Coa

$$$$


definition_checksum: 3e0580deb329c5936ce6b2d6b320cd15
format: sdf
definition:
  Mrv0541 02231217272D          

 37 42  0  0  1  0            999 V2000
    2.1841   -4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -3.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -2.9965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0126   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -3.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -3.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -3.8215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6097   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -3.4090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -2.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -1.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676   -2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -2.5840    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  1  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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
 17 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
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04118

> <SMILES>
OO[C@@]1(CC2=CC=C3C=CC=CC3=C2)N=C2[C@H](CC3=CC=CC=C3)NC(=CN2C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30+/m0/s1

> <INCHI_KEY>
InChIKey=OMOBIXPIGAIKCC-FREGXXQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16992460432729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
491.184506303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H25N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.289889361

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
491.5372

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.570131255233079

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49927292865658

> <JCHEM_PKA_STRONGEST_BASIC>
4.212207035095854

> <JCHEM_POLAR_SURFACE_AREA>
94.39

> <JCHEM_REFRACTIVITY>
140.2091

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-coeleneterazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Coeleneterazine

$$$$


definition_checksum: 32db576432c2273233d4b79ea9d28889
format: sdf
definition:
  Mrv0541 02231217272D          

 18 36  0  0  0  0            999 V2000
    2.6593   -1.5077    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -0.9885    0.0000 Ta  0  0  0  0  0  0  0  0  0  0  0  0
    3.1011   -0.3081    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -0.8620    0.0000 Ta  0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -0.2176    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -1.1780    0.0000 Ta  0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -1.9547    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -1.6049    0.0000 Ta  0  0  0  0  0  0  0  0  0  0  0  0
    3.5187   -0.7765    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -1.4905    0.0000 Ta  0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   -2.1079    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9542   -1.5995    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3289   -1.0112    0.0000 Ta  0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -0.3463    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.2998    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.8598    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8063   -0.9442    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4868   -1.4715    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  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  4  8  1  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
  4 10  1  0  0  0  0
  6 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 16  1  0  0  0  0
 10 17  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  1  0  0  0  0
  4 18  1  0  0  0  0
M  RAD  8   1   2   3   2   5   2   7   2   9   2  11   2  12   2  14   2
M  RAD  4  15   2  16   2  17   2  18   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04119

> <SMILES>
[Ta]1234567[Br][Ta]1189%10%11[Br][Ta]2112%12%13%14([Ta]33([Br]4)([Br]1)[Ta]821([Br][Ta]5931([Br]%12)([Br]6)[Br]%10)([Br]%13)([Br]%14)[Br]%11)[Br]7

> <INCHI_IDENTIFIER>
InChI=1S/12Br.6Ta

> <INCHI_KEY>
InChIKey=CJVLLWDZYINSDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.19719975489754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
2032.70802984

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Br12Ta6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
11.2212

> <JCHEM_MASS>
2044.535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
19

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.82240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04119

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexatantalum Dodecabromide

$$$$


definition_checksum: 05fd5c2ee95408af0571ea3f7d878f79
format: sdf
definition:
  Mrv0541 02231217272D          

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

> <DATABASE_ID>
DB04120

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <INCHI_KEY>
InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.819134798454892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
124.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1,2-diol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.8795365619999997

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
124.1372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.01183434905554

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552176595160123

> <JCHEM_PKA_STRONGEST_BASIC>
-6.244242730605078

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
35.06099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1,2-benzenediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methyl-1,2-Benzenediol

$$$$


definition_checksum: 59c20185b87db5e5382984739af3b6b8
format: sdf
definition:
  Mrv0541 02231217272D          

 32 34  0  0  1  0            999 V2000
   -2.7900    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646    3.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    2.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    1.3295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    0.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7678   -0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.0600    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8074   -0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371   -1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.6150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9688    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    4.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  1  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04121

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5+,6-,9+/m0/s1

> <INCHI_KEY>
InChIKey=HEYSFDAMRDTCJM-FULWYAMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.840695454624004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
522.990659781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O14P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-3.357583440594381

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
523.1804

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9416739821679307

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7014144139682053

> <JCHEM_PKA_STRONGEST_BASIC>
1.3595261840636292

> <JCHEM_POLAR_SURFACE_AREA>
294.80999999999995

> <JCHEM_REFRACTIVITY>
97.23979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-3'-Monophosphate-5'-Diphosphate

$$$$


definition_checksum: 8721502e9681a0f7bce7bc3c166f44ea
format: sdf
definition:
  Mrv0541 02231217272D          

 16 16  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 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
    0.0000   -2.4750    0.0000 P   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
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  4 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
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04122

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=NBSCHQHZLSJFNQ-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.864208705348087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04122

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-D-Glucose-6-Phosphate

$$$$


name: IPP
definition_checksum: 985dbb9df9f6a380df805a3f18c8cedd
format: sdf
definition:
IPP
  Mrv0541 02231217272D          

 16 16  0  0  0  0            999 V2000
   -2.3822   -0.3676    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0967   -0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -2.0176    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  6  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04123

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=NJMHQBSYSLWOQF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54251767332793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.952123155

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11INO3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-(4-iodophenyl)acetamido]methyl}phosphinic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.2827999999999995

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
339.0668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.724895351819232

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9331075498061718

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8176444308165016

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
66.17850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(4-iodophenyl)acetamido]methylphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04123

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(P-Iodophenylacetylamino)Methylphosphinic Acid

$$$$


definition_checksum: 3f4563bad03eeb1364ed70c57cc709c7
format: sdf
definition:
  Mrv0541 02231217272D          

 58 60  0  0  1  0            999 V2000
   -1.3428   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.4887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8006   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -0.4887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8019    0.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -0.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5164   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309   -0.4887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3171    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.5033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4597    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6157    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4362    2.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7717    2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922    3.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0771    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9278    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4428    4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7482    3.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5989    5.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9043    4.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892    4.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0536    3.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5386    2.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332    3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8976    2.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5366   -0.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3571   -0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846   -0.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1561   -1.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.3363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    0.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    0.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0691    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.7435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1202    2.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    1.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808    1.2548    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  1  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  2  0  0  0  0
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 10 11  2  0  0  0  0
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 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 43 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04124

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10+,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29+,31-,32-,35-,36+,37+,38-,39-,40+,44-/m0/s1

> <INCHI_KEY>
InChIKey=NTAHMPNXQOYXSX-UFLBAAKSSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
89.07277298386782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
810.430275458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C44H62N2O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2E,4E,6S,7S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2S,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.4975645633333308

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
810.9693

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.619987827064847

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.12481488470511

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9503108947181471

> <JCHEM_POLAR_SURFACE_AREA>
215.54999999999995

> <JCHEM_REFRACTIVITY>
227.7773000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aurodox

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aurodox

$$$$


definition_checksum: dd2dd584ecdb408d9bede043c2a6083a
format: sdf
definition:
  Mrv0541 02231217272D          

 36 39  0  0  1  0            999 V2000
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    0.0000    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
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 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 12 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04125

> <SMILES>
CC(=O)N1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1

> <INCHI_KEY>
InChIKey=ZUWBXGHMVKDMQO-DEOSSOPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17463792563558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
507.194025131

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29N5O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-3-(4-acetylpiperazin-1-yl)-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.7545036752441804

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
507.605

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.529646668704533

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.019778296359048

> <JCHEM_PKA_STRONGEST_BASIC>
11.471685671345533

> <JCHEM_POLAR_SURFACE_AREA>
136.66

> <JCHEM_REFRACTIVITY>
148.36969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-3-(4-acetylpiperazin-1-yl)-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine

$$$$


name: E6C
definition_checksum: e4f5ae7b1a9f4a7bf3102e7ae25bf20f
format: sdf
definition:
E6C
  Mrv0541 02231217272D          

 24 23  0  0  0  0            999 V2000
    2.6391   -1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9247   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -0.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2186   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2186    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2186    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  1  0  0  0
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  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  1  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  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04126

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=KBIWEWPGBHKYML-RYUDHWBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66914195718046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
316.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.6316012939999989

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
316.3932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.472191217476368

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.245083622968021

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7789196614322558

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
80.98729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane

$$$$


definition_checksum: a89427f24c35614189f726517ae929a5
format: sdf
definition:
  Mrv0541 02231217272D          

 14 14  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04127

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m1/s1

> <INCHI_KEY>
InChIKey=KTVPXOYAKDPRHY-MBMOQRBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.230959017873822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
230.01915384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
230.1098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248502666590342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2226866612133929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.680084519580305

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-D-Arabinofuranose-5'-Phosphate

$$$$


definition_checksum: 1afeefff890f9720d0f4b6484c729a1f
format: sdf
definition:
  Mrv0541 02231217272D          

 20 20  0  0  1  0            999 V2000
   -3.5724   -2.8875    0.0000 O   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
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  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
   -0.7145   -2.8875    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
    0.0000   -3.3000    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
    1.4289   -3.3000    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   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   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
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
 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
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04128

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CNC1=C(N=O)C(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6+/m0/s1

> <INCHI_KEY>
InChIKey=YMWIHKCBRFEJMH-MRKVFDINSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.854001747595166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
290.086248822

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitroso-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.804457332666666

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
290.2301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.495955045682429

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.067975282653393

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6616285542450321

> <JCHEM_POLAR_SURFACE_AREA>
180.57999999999998

> <JCHEM_REFRACTIVITY>
71.4054

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitroso-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Nitroso-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione

$$$$


definition_checksum: 611bfd9217b47b7addb5c9e3dbe6d444
format: sdf
definition:
  Mrv0541 02231217272D          

 14 14  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 N   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    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
    2.8579    3.3000    0.0000 O   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  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04129

> <SMILES>
N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=FACUYWPMDKTVFU-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.61896619162828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
199.059305791

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-4.000145551378277

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
199.1641

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.783529804765598

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7803169829694996

> <JCHEM_PKA_STRONGEST_BASIC>
8.458609285087636

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
44.645700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
willardiine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Willardiine

$$$$


definition_checksum: 2ca281243e37cb696777f4a0d44303ed
format: sdf
definition:
  Mrv0541 02231217272D          

 11 12  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 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  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  6 10  4  0  0  0  0
 10 11  4  0  0  0  0
  3 11  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04130

> <SMILES>
COc1ccc2ncnc2c1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.871794079950016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
147.055837856

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methoxy-1,3-benzodiazole

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.3243672956666666

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
147.154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.422364097216338

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
40.5487

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxybenzimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methoxybenzimidazole

$$$$


definition_checksum: 721d386e5e6be89ef84744fe545719ae
format: sdf
definition:
  Mrv0541 02231217272D          

 37 41  0  0  1  0            999 V2000
    6.8104    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    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  2  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
    5.7158    2.4750    0.0000 C   0  0  2  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
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579    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 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04131

> <SMILES>
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2C1)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20+,24-,28-/m0/s1

> <INCHI_KEY>
InChIKey=BLGDWFJQIHBUJY-KZCXHDHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
54.09132467513969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
511.220617037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H33NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-10-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.537212467576727

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
511.5635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.611685285426697

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.952649089237974

> <JCHEM_PKA_STRONGEST_BASIC>
8.257642458548789

> <JCHEM_POLAR_SURFACE_AREA>
136.76000000000002

> <JCHEM_REFRACTIVITY>
135.98429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,10S)-10-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04131

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-Tetrahydro-Naphthacene-5,12-Dione

$$$$


definition_checksum: 1cdefe7935443e8830a8552fb5c4b291
format: sdf
definition:
  Mrv0541 02231217272D          

 26 25  0  0  1  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   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 S   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 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 N   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
   13.1408    3.4618    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 N   0  3  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    3.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  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  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 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  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04132

> <SMILES>
CCCCCCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12+/m0/s1

> <INCHI_KEY>
InChIKey=HXJDWCWJDCOHDG-NWDGAFQWSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16052797362768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
392.185531397

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H30N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-carboxy-3-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}propan-1-aminium

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-2.3790438018559343

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
392.491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.762471224307775

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8122583657045177

> <JCHEM_PKA_STRONGEST_BASIC>
9.311742587776495

> <JCHEM_POLAR_SURFACE_AREA>
160.43999999999997

> <JCHEM_REFRACTIVITY>
108.18349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-carboxy-3-{[(1S)-1-(carboxymethylcarbamoyl)-2-(hexylsulfanyl)ethyl]carbamoyl}propan-1-aminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Hexylglutathione

$$$$


name: CED
definition_checksum: 6aa9c4fc78bae48c14905defab61a2d2
format: sdf
definition:
CED
  Mrv0541 02231217272D          

 24 25  0  0  0  0            999 V2000
   -1.7186    0.3290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    2.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    3.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    1.0435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    0.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4811   -0.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8936   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -3.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -2.5680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 23  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  1  0  0  0
 11 24  1  1  0  0  0
 12 13  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04133

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1

> <INCHI_KEY>
InChIKey=SFVACKBZMIZHCK-ZWNOBZJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41647606647321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
340.05514839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O4S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.8640144113333337

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
340.418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.214731434214238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.88892938568217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8224657366606646

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
85.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04133

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Degraded Cephaloridine

$$$$


definition_checksum: 299d5ec209321e4c1021f96293d36e5b
format: sdf
definition:
  Mrv0541 02231217272D          

  9  9  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   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  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04135

> <SMILES>
O[C@H]1NC(=O)NC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=PRVUBDAKZJCBTI-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.086335713058515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
132.033505619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5FN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-5-fluoro-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.376170006333333

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
132.0931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.396857949647488

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.251105014793453

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0969073385072905

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
26.9728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-5-fluoro-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04135

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Fluoro-4-(S)-Hydroxy-3,4-Dihydropyrimidine

$$$$


definition_checksum: 48ba0d0dfc9d8c2930b7547b3073dabe
format: sdf
definition:
  Mrv0541 02231217272D          

 32 31  0  0  1  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1862    8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    7.4467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3296    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    7.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   26.8855    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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  6  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  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  2  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
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04136

> <SMILES>
CCCCCCCCCCCCCC[C@H](O)OC[C@H](O)CO[P@@](O)(=O)OC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=RPZLJDFLPRHXGM-SLFFLAALSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
53.63096346276548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
485.275368523

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H44NO9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2S)-2-hydroxy-3-{[(1R)-1-hydroxypentadecyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
1.9557366929374649

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
485.5491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2134305091715762

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.508008253392985

> <JCHEM_PKA_STRONGEST_BASIC>
9.376236010700183

> <JCHEM_POLAR_SURFACE_AREA>
168.76999999999998

> <JCHEM_REFRACTIVITY>
120.02709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2S)-2-hydroxy-3-{[(1R)-1-hydroxypentadecyl]oxy}propoxyphosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lysophosphotidylserine

$$$$


definition_checksum: 6a4b883051b91eb82e9fca09932f9fde
format: sdf
definition:
  Mrv0541 02231217272D          

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

> <DATABASE_ID>
DB04137

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=XKMLYUALXHKNFT-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.24069535882029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
522.990659781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O14P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-3.627112495866601

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
523.1804

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.546388738965502

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8022430009716288

> <JCHEM_PKA_STRONGEST_BASIC>
1.5715825166539819

> <JCHEM_POLAR_SURFACE_AREA>
294.80999999999995

> <JCHEM_REFRACTIVITY>
97.23979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Triphosphate

$$$$


definition_checksum: 6dbe96e7eacc1bf290cd708b30908f59
format: sdf
definition:
  Mrv0541 02231217282D          

 27 27  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
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 Br  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 Br  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
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    4.2868    1.6500    0.0000 C   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   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
    2.1434    3.7125    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
  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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  RAD  2   2   2  25   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04138

> <SMILES>
O[N](=O)C1=CC(=C(C=C1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)(H,24,25)(H,26,27)

> <INCHI_KEY>
InChIKey=BDKRZLSOYPYTKG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61014431718968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
509.93857418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16Br2N4O7

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.91

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
512.107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.479467161645566

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3805252136646553

> <JCHEM_POLAR_SURFACE_AREA>
179.49999999999997

> <JCHEM_REFRACTIVITY>
104.49169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04138

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2',3'-Dioxopropyl)Benzamide

$$$$


definition_checksum: cc7e70072f0bf0dadbcfc7b42fcdea47
format: sdf
definition:
  Mrv0541 02231217282D          

 13 13  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
    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
    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
    0.7145   -0.4125    0.0000 N   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 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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  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
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04139

> <SMILES>
CC1=C(CCCO)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)

> <INCHI_KEY>
InChIKey=OIEJBPVNLZZLGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.374363807165693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
184.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(3-hydroxypropyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.7272553573333329

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
184.1925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.160298215751194

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.289043433132662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.378211028028283

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
47.1992

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxypropylthymine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxypropylthymine

$$$$


name: BBH
definition_checksum: 0e0d5f7dd8de43ffcd2c6b15a6546a29
format: sdf
definition:
BBH
  Mrv0541 02231217282D          

 30 32  0  0  0  0            999 V2000
    0.0597   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -4.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.7868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -0.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6548    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    1.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    2.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -1.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838    0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    3.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    4.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -0.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  1  0  0  0
 13 30  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 26  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04140

> <SMILES>
[H][C@@]1(CC(=O)N(CC2=CC=CC=C2)CN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=SUSMVCKSLVPRCL-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.09609294689267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
419.115106109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-1-benzyl-N-hydroxy-3-[(4-methoxybenzene)sulfonyl]-6-oxo-1,3-diazinane-4-carboxamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.7672273850000005

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
419.452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74687480186843

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.707038486764626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838960709991784

> <JCHEM_POLAR_SURFACE_AREA>
116.25000000000003

> <JCHEM_REFRACTIVITY>
103.7419

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-1-benzyl-N-hydroxy-3-(4-methoxybenzenesulfonyl)-6-oxo-1,3-diazinane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide

$$$$


name: BHG
definition_checksum: 0e4eba854e2f39eeb4bd78b6820bfd35
format: sdf
definition:
BHG
  Mrv0541 02231217282D          

 23 23  0  0  0  0            999 V2000
   -0.5339    0.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1805    0.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -0.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1805   -1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2484   -1.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.6521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6774   -1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    0.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2484    0.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    0.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 20  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 21  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 23  1  6  0  0  0
 11 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04141

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=JVAZJLFFSJARQM-YBXAARCKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.02403108135329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
264.1572885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.07637636966666621

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
264.3154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
63.7502

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol

$$$$


definition_checksum: 4b188e7aeab5b8f91085b5ab2a1e98cf
format: sdf
definition:
  Mrv0541 02231217282D          

 28 30  0  0  0  0            999 V2000
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -4.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.2669    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   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
    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 C   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
    2.7845    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 17 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
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04142

> <SMILES>
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=FEYGJZKVMASWJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.394433789812766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
528.919418643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17Br2NO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.601128802

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
531.215

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.110508217608776

> <JCHEM_PKA_STRONGEST_BASIC>
-4.446721508379588

> <JCHEM_POLAR_SURFACE_AREA>
87.81999999999998

> <JCHEM_REFRACTIVITY>
114.3261

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04142

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide

$$$$


name: IGP
definition_checksum: c1adbb7fcbfa5c280e081cf06b9db6ed
format: sdf
definition:
IGP
  Mrv0541 02231217282D          

 21 22  0  0  0  0            999 V2000
   -1.4809   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -0.1139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243   -0.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    0.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664    0.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7664    1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0519   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    0.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 20  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04143

> <SMILES>
[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1

> <INCHI_KEY>
InChIKey=NQEQTYPJSIEPHW-MNOVXSKESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.406399582951295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
287.055873697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14NO6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.07957787366666655

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
287.2057

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.512307194345705

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4864854788381807

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4498355399329936

> <JCHEM_POLAR_SURFACE_AREA>
123.01000000000002

> <JCHEM_REFRACTIVITY>
66.7583

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indole-3-Glycerol Phosphate

$$$$


definition_checksum: 763a7fc18cb8ce433f17d6483741f31b
format: sdf
definition:
  Mrv0541 02231217282D          

 39 43  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 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    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 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
    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
    2.8579    0.8250    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -3.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  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
  7 12  2  0  0  0  0
  3 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 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
 20 25  1  0  0  0  0
 16 26  1  1  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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 15 33  1  6  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
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04144

> <SMILES>
COC1=CC=C(C2=N[C@@H]([C@H](N2C(=O)N2CCNCC2)C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)C(OC(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28-/m1/s1

> <INCHI_KEY>
InChIKey=ZXIPEZDMQNYFOO-VSGBNLITSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.08708945804925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
566.185146324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H32Cl2N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(4R,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazine

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.913471532000001

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MASS>
567.506

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.818084383581598

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
154.07829999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(4R,5R)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04144

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone

$$$$


definition_checksum: ec954e2c989780e4c159f8475831ef86
format: sdf
definition:
  Mrv0541 02231217282D          

  8  8  0  0  0  0            999 V2000
    0.0000    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  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04145

> <SMILES>
OCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

> <INCHI_KEY>
InChIKey=MVQVNTPHUGQQHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.227756199860899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
109.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-3-ylmethanol

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.011776378333333407

> <ALOGPS_LOGS>
0.46

> <JCHEM_MASS>
109.1259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690153284532908

> <JCHEM_PKA_STRONGEST_BASIC>
4.728595177886644

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
30.716999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridin-3-ylmethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04145

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyridin-3-Ylmethanol

$$$$


definition_checksum: d27d949fda43bb5c2c8e07cdd5b4dafc
format: sdf
definition:
  Mrv0541 02231217282D          

 34 38  0  0  1  0            999 V2000
    0.2122    0.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0407   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.2302    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 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
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04146

> <SMILES>
OO[C@@]1(CC2=CC=C(I)C=C2)N=C2[C@H](CC3=CC=CC=C3)NC(=CN2C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m0/s1

> <INCHI_KEY>
InChIKey=VKJBKKSOPAEBAT-BKMJKUGQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.103179422493454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
567.065499627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H22IN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-iodophenyl)methyl]-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.229357082666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
567.375

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.570131266787682

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499272928768193

> <JCHEM_PKA_STRONGEST_BASIC>
4.212207005101999

> <JCHEM_POLAR_SURFACE_AREA>
94.39

> <JCHEM_REFRACTIVITY>
137.1214

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
I-coeleneterazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
I-Coeleneterazine

$$$$


name: LDA
definition_checksum: 296f84d62c1378c8b9fa35f98b8475a5
format: sdf
definition:
LDA
  Mrv0541 02231217282D          

 16 15  0  0  0  0            999 V2000
   -3.4757    0.1838    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1902    0.5963    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    0.1838    0.0000 C   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
  1  4  1  0  0  0  0
  1  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
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04147

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3

> <INCHI_KEY>
InChIKey=SYELZBGXAIXKHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.083702820139056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
229.240564619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H31NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyldodecanamine oxide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.9462426170000002

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
229.402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.168884566746619

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
72.71459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauryldimethylamine oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lauryl Dimethylamine-N-Oxide

$$$$


definition_checksum: c796a6e78fd052e34044eda1533edfd6
format: sdf
definition:
  Mrv0541 02231217282D          

 20 22  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   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
    0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  3  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
 10 14  1  0  0  0  0
 15  6  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04149

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)[C@@H]1CNC(=O)C1

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

> <INCHI_KEY>
InChIKey=HJORMJIFDVBMOB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.122144173813048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.958526836

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
275.3428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.282769822155451

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3210946772052803

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
76.16409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-rolipram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-Rolipram

$$$$


definition_checksum: a61f7e12684e6e0b8d2f77ea6a611244
format: sdf
definition:
  Mrv0541 02231217282D          

 25 25  0  0  1  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  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   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04150

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=TWMKRGDZEJLDDH-JPWUCKPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.70629738373965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
575.925423158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18I2N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(2R)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.2839313516666664

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
576.1222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.255283312641246

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.569269217640196

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4323122470113363

> <JCHEM_POLAR_SURFACE_AREA>
135.96

> <JCHEM_REFRACTIVITY>
106.5259

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
threonine derivative

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04150

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Threonine Derivative

$$$$


definition_checksum: 5ddeded9f7166a765af9a07798ebee3b
format: sdf
definition:
  Mrv0541 02231217282D          

 12 12  0  0  1  0            999 V2000
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   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
  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  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
  9 11  2  0  0  0  0
  5 12  2  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04151

> <SMILES>
CN1C=NC(C[C@H](N)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.110928254345183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
169.085126611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-3.0704187479965057

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MASS>
169.1811

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9645875066516765

> <JCHEM_PKA_STRONGEST_BASIC>
9.2503166513801

> <JCHEM_POLAR_SURFACE_AREA>
81.14000000000001

> <JCHEM_REFRACTIVITY>
42.39000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-histidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methyl-Histidine

$$$$


definition_checksum: bd3e5d102091286c54cfef47141dfcbe
format: sdf
definition:
  Mrv0541 02231217282D          

 17 18  0  0  1  0            999 V2000
    4.5621    1.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738    2.0868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    1.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    3.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    3.4523    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
  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
  4 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
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04152

> <SMILES>
N[C@@H](CC1=CCCCC2=C1C(=O)NO2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=HJEPOXZLPHUVFE-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.331354059540548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
238.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{3-oxo-2H,3H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.6067941543865714

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
238.2399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.124592692907058

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0544992322075184

> <JCHEM_PKA_STRONGEST_BASIC>
9.476605104440512

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
60.59260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{3-oxo-2H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid

$$$$


definition_checksum: ebe18c0d9c287de679d61d4c170763a8
format: sdf
definition:
  Mrv0541 02231217282D          

 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  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
    8.3309    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    1.0974    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  6  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
  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>
DB04153

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=PIUSLWSYOYFRFR-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.26606381505597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
337.094370667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N3O7S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.546901571803594

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
337.349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.666798050217205

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7905798393173145

> <JCHEM_PKA_STRONGEST_BASIC>
9.311248246562217

> <JCHEM_POLAR_SURFACE_AREA>
179.05

> <JCHEM_REFRACTIVITY>
75.20209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Hydroxymethyl Glutathione

$$$$


name: CL3
definition_checksum: 911b320e868f90b7258a301ed1d0200c
format: sdf
definition:
CL3
  Mrv0541 02231217282D          

 26 29  0  0  0  0            999 V2000
   -0.4761   -3.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    1.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    1.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    2.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04154

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3

> <INCHI_KEY>
InChIKey=ALBWBHNFOJJMCV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.50587987816393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
343.143310191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-(3-{6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}phenyl)acetamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.8521433336666684

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
343.3819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3639026283011995

> <JCHEM_POLAR_SURFACE_AREA>
63.39000000000001

> <JCHEM_REFRACTIVITY>
121.83450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-(3-{6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04154

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-N-[3-(6-Phenyl[1,2,4]Triazolo[4,3-B]Pyridazin-3-Yl)Phenyl]Acetamide

$$$$


definition_checksum: 6dadb52256311ca7ec7cfced87736eba
format: sdf
definition:
  Mrv0541 02231217282D          

 23 24  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  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
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  1  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
    2.8579   -1.6500    0.0000 C   0  0  2  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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04155

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@H]2CO)[C@H](F)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4+,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1

> <INCHI_KEY>
InChIKey=KWMZPXRIEZDXAQ-DHRRBEGDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.880487255908612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
344.111875097

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21FO10

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-3.812283089666667

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MASS>
344.2875

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.394366147826297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.280013494268928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810957088284855

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
66.64460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose

$$$$


definition_checksum: 84b73e3af498aa297d9a71169945c9f0
format: sdf
definition:
  Mrv0541 02231217282D          

 13 12  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 Be  0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04156

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2-3,6H,1,5H2,(H,8,9);;3*1H/q-1;+4;;;/p-3/t2-,3+;;;;/m0..../s1

> <INCHI_KEY>
InChIKey=HSAVTCVIBRBWGG-VKZMHLLXSA-K

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.128435826833837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
200.052724499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8BeF3NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-2.823928828309938

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
200.118

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.237618184410621

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2884485248849367

> <JCHEM_PKA_STRONGEST_BASIC>
9.077091713732056

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
30.812200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aspartate Beryllium Trifluoride

$$$$


definition_checksum: b525bd7f2fc8392c134da760aae1af9a
format: sdf
definition:
  Mrv0541 02231217282D          

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

> <DATABASE_ID>
DB04157

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)

> <INCHI_KEY>
InChIKey=YQHOHPOCZUAUKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.918229984938531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
amino N-phenylcarbamate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.3100955606666664

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
152.1506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.647794891859995

> <JCHEM_PKA_STRONGEST_BASIC>
2.5964885929779595

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
42.132000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amino N-phenylcarbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04157

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(Aminooxy)Carbonyl]Aniline

$$$$


definition_checksum: a05873900413256bae3a7dcc9df3e7bb
format: sdf
definition:
  Mrv0541 02231217282D          

 48 52  0  0  1  0            999 V2000
   -3.5724    0.4125    0.0000 N   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    0.4125    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 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    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 O   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    2.0625    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.0177    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3273    1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    1.3725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4669    0.6580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8024   -0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599    0.8295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0468    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    1.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    1.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9193    2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1123    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    2.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094    3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2783    2.4432    0.0000 N   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
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 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 36  1  1  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
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04158

> <SMILES>
NC1=NC2=C(N=C(CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11+,16+/m0/s1

> <INCHI_KEY>
InChIKey=ZKRKFZJAQKKHKL-MSLFWYFASA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
60.023634057325154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
764.02713544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24N10O17P4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-8.134069364205425

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
764.3243

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.668708810262757

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.034769639973056

> <JCHEM_PKA_STRONGEST_BASIC>
4.999006694171061

> <JCHEM_POLAR_SURFACE_AREA>
406.5299999999999

> <JCHEM_REFRACTIVITY>
160.7651

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methoxy[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(Adenosine Tetraphosphate-Methyl)-7,8-Dihydropterin

$$$$


definition_checksum: bfbf2e665312359787557dad07d163be
format: sdf
definition:
  Mrv0541 02231217282D          

 16 17  0  0  1  0            999 V2000
    2.2428   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  5 13  4  0  0  0  0
  8 13  4  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04159

> <SMILES>
N[C@@H]([C@@H](O)c1cnc2ccccc12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,14H,12H2,(H,15,16)/t9-,10-/m0/s1

> <INCHI_KEY>
InChIKey=CVFZGFYJYKPHDX-UWVGGRQHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.623638567395847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
219.076967228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-hydroxy-3-(indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.2832202483906103

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
219.2166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.745152192263983

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9419170384033615

> <JCHEM_PKA_STRONGEST_BASIC>
8.76472924638667

> <JCHEM_POLAR_SURFACE_AREA>
96.44

> <JCHEM_REFRACTIVITY>
55.90210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxytryptophane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04159

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Hydroxytryptophane

$$$$


definition_checksum: 17543cae827f55b8a6ea86a4ecd74872
format: sdf
definition:
  Mrv0541 02231217292D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  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  2  0  0  0  0
M  CHG  4   1  -1   3  -1   7  -1   8  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04160

> <SMILES>
[O-]P([O-])(=O)OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4

> <INCHI_KEY>
InChIKey=XPPKVPWEQAFLFU-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.031790774202774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
173.911925378

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_FORMULA>
O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MASS>
173.9433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.040391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphonatooxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diphosphate

$$$$


definition_checksum: 4e04d4f77488940a136b0259f20451de
format: sdf
definition:
  Mrv0541 02231217292D          

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

> <DATABASE_ID>
DB04161

> <SMILES>
CCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

> <INCHI_KEY>
InChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.63006568743903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
73.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanamide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.3297524810000001

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
73.0938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.861810194561897

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0499700841144382

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
19.092800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propionamide

$$$$


definition_checksum: 6c9abb6c82d277b980efda33bd3be7fe
format: sdf
definition:
  Mrv0541 02231217292D          

 21 21  0  0  1  0            999 V2000
   -3.5724   -2.8875    0.0000 O   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
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  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
   -0.7145   -2.8875    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
    0.0000   -3.3000    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   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
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  5  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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
 13 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
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04162

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6+/m0/s1

> <INCHI_KEY>
InChIKey=KSKGHNZSCSCHEQ-MRKVFDINSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.722687275903965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
306.081163444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitro-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-3.7440285386666665

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
306.2295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.67446329094302

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.006538080622268

> <JCHEM_PKA_STRONGEST_BASIC>
-1.523209566484169

> <JCHEM_POLAR_SURFACE_AREA>
196.97

> <JCHEM_REFRACTIVITY>
74.15339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitro-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04162

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Nitro-6-Ribityl-Amino-2,4(1h,3h)-Pyrimidinedione

$$$$


name: TQ3
definition_checksum: ecb0118bff56799e8b003528481e6f33
format: sdf
definition:
TQ3
  Mrv0541 02231217292D          

 19 21  0  0  0  0            999 V2000
   -0.7758   -1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -0.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    0.6619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04163

> <SMILES>
NC1=NC2=C(C(N)=N1)C(SC1=CC=CC=C1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)

> <INCHI_KEY>
InChIKey=BUFDQCGCADQQQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.924200955254953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.078267094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(phenylsulfanyl)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.229203646

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
268.337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.669381601454177

> <JCHEM_PKA_STRONGEST_BASIC>
6.582277511869827

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
81.14490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(phenylsulfanyl)quinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phenylsulfanyl-2,4-Quinazolinediamine

$$$$


definition_checksum: 8b5cfcf8ce21c46a16a25ae3b513fb14
format: sdf
definition:
  Mrv0541 02231217292D          

 21 22  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04164

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO7/c1-5-9(12(19)8(16)4-21-5)14-7-2-6(3-15)10(17)13(20)11(7)18/h2,5,7-20H,3-4H2,1H3/t5-,7-,8+,9+,10-,11-,12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=LTAGIBUDYBSPEG-HCDBHUNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.988177724371855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
305.147452095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H23NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,6R)-6-{[(2R,3R,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino}-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-3.7086636236666672

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MASS>
305.3242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.225809902261048

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.64995196541106

> <JCHEM_PKA_STRONGEST_BASIC>
7.041362494955602

> <JCHEM_POLAR_SURFACE_AREA>
142.64000000000001

> <JCHEM_REFRACTIVITY>
71.74589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,6R)-6-{[(2R,3R,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]amino}-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose

$$$$


definition_checksum: 10ad99d452925fd5c6b745599c3e720e
format: sdf
definition:
  Mrv0541 02231217292D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04165

> <SMILES>
CCCC(CCC)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)

> <INCHI_KEY>
InChIKey=OMOMUFTZPTXCHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.369505797110115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
143.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpentanamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9915084573333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
143.2267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.09238538802394

> <JCHEM_PKA_STRONGEST_BASIC>
0.125962812465088

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
42.07130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valpromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Valpromide

$$$$


definition_checksum: 7bbcf0d96e063e6fe7ec79754160d6d8
format: sdf
definition:
  Mrv0541 02231217292D          

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

> <DATABASE_ID>
DB04166

> <SMILES>
NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

> <INCHI_KEY>
InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.287028169676379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobenzoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.4519027699999998

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
137.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.44069433947566

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.892673611619119

> <JCHEM_PKA_STRONGEST_BASIC>
1.9474348350285466

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-aminobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04166

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminobenzoic Acid

$$$$


definition_checksum: 5937ea0f1d7d847794358a739f078a31
format: sdf
definition:
  Mrv0541 02231217292D          

 13 12  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  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 N   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
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04167

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=KSMRODHGGIIXDV-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.829887679169673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
188.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-carbamoyl-2-acetamidobutanoic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-1.9199580303333328

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
188.1812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.38143935653757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7563440043736698

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7536791447504968

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
42.553700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-L-glutamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-L-Glutamine

> <BRANDS>
Glumal

$$$$


name: 977
definition_checksum: 1674f9a43ec85201ffa8ab9ab3f3d9b0
format: sdf
definition:
977
  Mrv0541 02231217292D          

 15 16  0  0  0  0            999 V2000
   -0.4705    2.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    0.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -1.1403    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    0.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.1403    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04168

> <SMILES>
NC1=NC(=C(Br)C(O)=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)

> <INCHI_KEY>
InChIKey=CIUUIPMOFZIWIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.223939926648214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
264.98507454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8BrN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-bromo-6-phenylpyrimidin-4-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.9923160453333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
266.094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.1116597365765

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.957739630861834

> <JCHEM_PKA_STRONGEST_BASIC>
1.493984569819193

> <JCHEM_POLAR_SURFACE_AREA>
72.03

> <JCHEM_REFRACTIVITY>
62.050100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-bromo-6-phenylpyrimidin-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-5-Bromo-6-Phenylpyrimidin-4-Ol

$$$$


definition_checksum: 5972f7f6855965d994723dcf8ceff0a5
format: sdf
definition:
  Mrv0541 02231217292D          

 14 15  0  0  0  0            999 V2000
    0.0000   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  2  0  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
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04169

> <SMILES>
NC1=CC(N)=C2C(=O)NNC(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)

> <INCHI_KEY>
InChIKey=BAOICLZZDLLDRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.821867647916548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
192.06472552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-diamino-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.8924865439999998

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
192.1747

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.312087506555947

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.948687199496579

> <JCHEM_PKA_STRONGEST_BASIC>
2.79705339904351

> <JCHEM_POLAR_SURFACE_AREA>
110.24000000000001

> <JCHEM_REFRACTIVITY>
52.015600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-diamino-2,3-dihydrophthalazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Diaminophthalhydrazide

$$$$


definition_checksum: 19a13770de74c57d3194b9759d849032
format: sdf
definition:
  Mrv0541 02231217292D          

 16 15  0  0  1  0            999 V2000
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    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
    5.8559   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04170

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=YKAYCWPQDPILSA-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.124492588001722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
341.926903063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13BrO8P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(3R)-4-bromo-3-hydroxy-3-methylbutoxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.5037550069999996

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
343.003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2008159877497984

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7790519506230962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508442656034514

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
57.800000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R)-4-bromo-3-hydroxy-3-methylbutoxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Bromo-3-Hydroxy-3-Methyl Butyl Diphosphate

$$$$


definition_checksum: f791356799c9d4322bf776b03af6521c
format: sdf
definition:
  Mrv0541 02231217292D          

  8  7  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  6  0  0  0
  3  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>
DB04171

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=GCHPUFAZSONQIV-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.15626756389731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-2-methylbutanoic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-1.885673220920779

> <ALOGPS_LOGS>
0.31

> <JCHEM_MASS>
117.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6789753169111603

> <JCHEM_PKA_STRONGEST_BASIC>
9.77786327642548

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
29.734600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-isovaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Isovaline

$$$$


definition_checksum: 98f558a96c1d150df0d8cd3fd6e5a525
format: sdf
definition:
  Mrv0541 02231217292D          

 43 45  0  0  1  0            999 V2000
   -1.7605   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   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
    1.1270   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.0013   -3.7125    0.0000 N   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
    3.5724   -3.7125    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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    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  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  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04172

> <SMILES>
CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)S(=O)(=O)N[C@H](CC1=CC=CC(=C1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m1/s1

> <INCHI_KEY>
InChIKey=WATXEHGLYJKXOF-MUUNZHRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
67.70003154569503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
612.345774744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H48N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-{[2,4,6-tris(propan-2-yl)benzene]sulfonamido}propyl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.7717281325712575

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
612.826

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.529635636016831

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.563455561731889

> <JCHEM_PKA_STRONGEST_BASIC>
11.514837046267301

> <JCHEM_POLAR_SURFACE_AREA>
162.67999999999998

> <JCHEM_REFRACTIVITY>
182.55100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-(2,4,6-triisopropylbenzenesulfonamido)propyl]benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine

$$$$


definition_checksum: 000a5218f7a8803ec4cadc04a9fc75b4
format: sdf
definition:
  Mrv0541 02231217292D          

 12 12  0  0  1  0            999 V2000
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04173

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=RFSUNEUAIZKAJO-AZGQCCRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.289891113635317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.727992395711098

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.284334729790022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981428882582282

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fructose

> <BRANDS>
Fructosteril; Levugen; lnulon

$$$$


definition_checksum: ff8480ff4e2cbd45f6c69d9b14cc0bc5
format: sdf
definition:
  Mrv0541 02231217292D          

 49 51  0  0  1  0            999 V2000
   -0.9473   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -4.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -4.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -5.6042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4817   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4817   -6.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -7.2542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2328   -8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -8.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -6.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6617   -7.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -6.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6617   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0907   -6.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -7.4457    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -7.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -7.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -8.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -5.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -4.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.3231   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.7521   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -5.6042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2367   -5.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -5.3267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3762   -4.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7117   -3.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -4.7837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9561   -4.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092   -5.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941   -4.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -4.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2501   -5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706   -5.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652   -6.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -6.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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  6  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  6 25  1  6  0  0  0
 26 25  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  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  1  0  0  0
 38 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  6  0  0  0
 37 42  1  6  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
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04174

> <SMILES>
CC(=O)N[C@H]1[C@H](O[P@](O)(=O)O[P@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@](C)(OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9+,11-,12+,13+,14-,15-,16-,17+,20+/m1/s1

> <INCHI_KEY>
InChIKey=NLBIPGBVVPCESQ-ZEVJXODCSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
61.95059057487261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
775.063943881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32N3O23P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S,3R,4R,5R,6R)-2-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-2-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-5.098882272333333

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
775.3957

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.7516188724143094

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7976811587487789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.787286590557282

> <JCHEM_POLAR_SURFACE_AREA>
393.46999999999997

> <JCHEM_REFRACTIVITY>
145.4677

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S,3R,4R,5R,6R)-2-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-2-(phosphonooxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-1-Carboxy-1-Phosphonooxy-Ethoxy-Uridine-Diphosphate-N-Acetylglucosamine

$$$$


name: CLI
definition_checksum: 6a4cef4dce2fb42c31c94a753b9ddae5
format: sdf
definition:
CLI
  Mrv0541 02231217292D          

 19 20  0  0  0  0            999 V2000
   -2.2637   -2.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    1.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    1.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.3963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -1.0787    0.0000 Cl  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  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
  7 13  2  0  0  0  0
  7 18  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
  9 11  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04175

> <SMILES>
OC(=O)CCC1=C(NC2=C1C(Cl)=CC(Cl)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

> <INCHI_KEY>
InChIKey=KNBSYZNKEAWABY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.620816153139316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
300.990863195

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Cl2NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.9399981476666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
302.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.988264616707232

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3651134589863103

> <JCHEM_POLAR_SURFACE_AREA>
90.38999999999999

> <JCHEM_REFRACTIVITY>
69.79639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mdl-29951

$$$$


definition_checksum: 30547d36661eed22f0f439378e8ec1bd
format: sdf
definition:
  Mrv0541 02231217292D          

 24 26  0  0  1  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.4463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5683    0.3009    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 12  7  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04176

> <SMILES>
COC1=CC=C2N(C=NC2=C1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12+,13+/m0/s1

> <INCHI_KEY>
InChIKey=VYUPJUKSTVHSQI-WUHRBBMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.6233388461326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
360.072252042

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N2O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxy-1H-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-2.613911792949158

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
360.2564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.387340735953588

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2246939715516056

> <JCHEM_PKA_STRONGEST_BASIC>
5.682273639939407

> <JCHEM_POLAR_SURFACE_AREA>
143.50000000000003

> <JCHEM_REFRACTIVITY>
78.9009

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methoxy-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosporic Acid Mono-[3,4-Dihydroxy-5-(5-Methoxy-Benzoimidazol-1-Yl)-Tetrahydro-Furan-2-Ylmethyl] Ester

$$$$


definition_checksum: db9ec743469e51fef48e01eeec946cd2
format: sdf
definition:
  Mrv0541 02231217292D          

 27 31  0  0  1  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04177

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23+/m0/s1

> <INCHI_KEY>
InChIKey=XZTUSOXSLKTKJQ-VDJKCIMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73234643581694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.245709576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H34O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7S,10R,11R,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.0673545870000005

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
374.5137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29639631666254

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826362243603645

> <JCHEM_PKA_STRONGEST_BASIC>
0.25300168391701294

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
103.64059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7S,10R,11R,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One

$$$$


definition_checksum: 44685fece49f3f3584d0dcc4af8113e7
format: sdf
definition:
  Mrv0541 02231217292D          

 54 53  0  0  1  0            999 V2000
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   10.7980    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   35.2460   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5960   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    9.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065    8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921    8.3230    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   32.5796    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4046    7.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 22 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04178

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m0/s1

> <INCHI_KEY>
InChIKey=NRJAVPSFFCBXDT-WBCKFURZSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.57715997801515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
790.632580341

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C44H89NO8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
9.89207103919492

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MASS>
791.1531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
235.39079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis(octadecanoyloxy)propoxy(2-(trimethylaminio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04178

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 65529d30b51424f91383d7c9da3c3daf
format: sdf
definition:
  Mrv0541 02231217292D          

  9 10  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   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 C   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  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
  1  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
  4  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04179

> <SMILES>
O1C=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

> <INCHI_KEY>
InChIKey=IANQTJSKSUMEQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.331506745897473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
118.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzofuran

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1323692166666666

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
118.1326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3767065811362973

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
34.8991

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzofuran

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzofuran

$$$$


name: INW
definition_checksum: 1764fc83b1f68e0b8c1cce0d73d07cc7
format: sdf
definition:
INW
  Mrv0541 02231217292D          

 22 23  0  0  0  0            999 V2000
    0.6644   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -2.3028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -2.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -3.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.8847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    1.4097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04180

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
InChIKey=NTDFJEKGSGSXME-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.946964726905737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.05366936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12F2N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,4-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
326.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.347246630396185

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949516161392575

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3402418607854645

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2,4-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(2,4-Difluorophenyl)Methyl]-Benzamide

$$$$


definition_checksum: a9c76024a728fb0caae32e9c4bd2587c
format: sdf
definition:
  Mrv0541 02231217292D          

 30 31  0  0  1  0            999 V2000
   -1.4289   -0.8250    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  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
    4.2868   -4.1250    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
    1.4289   -4.1250    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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    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
    0.0470    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.6820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    2.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.8974    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  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 17 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  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  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
 28 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04181

> <SMILES>
CO\N=C(\C(=O)N[C@H](C=O)[C@H]1NC(C(O)=O)=C(CC(=O)OC)CS1)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O7S2/c1-27-10(23)3-7-5-29-14(20-11(7)15(25)26)8(4-22)18-13(24)12(21-28-2)9-6-30-16(17)19-9/h4,6,8,14,20H,3,5H2,1-2H3,(H2,17,19)(H,18,24)(H,25,26)/b21-12+/t8-,14+/m1/s1

> <INCHI_KEY>
InChIKey=MXZSNCHJXJJUNP-VTSIPFNDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.34446171927949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
457.072589367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N5O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-oxoethyl]-5-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.2399177566523383

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
457.481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.284260407486121

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3130648518931776

> <JCHEM_PKA_STRONGEST_BASIC>
4.2673428933646465

> <JCHEM_POLAR_SURFACE_AREA>
182.3

> <JCHEM_REFRACTIVITY>
107.36999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefotaxime group

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefotaxime Group

$$$$


definition_checksum: ab773d87e48820ba05013cea9fbb3724
format: sdf
definition:
  Mrv0541 02231217302D          

 17 16  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  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
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 S   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
    6.3789    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 O   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
    4.9500    2.0329    0.0000 O   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
    3.5211    2.8579    0.0000 O   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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04182

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=QFXXRJSDEMCBPH-APQOSEDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.558458572800227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
267.077657971

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-4.567631551157914

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
267.299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.002088775795983

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.869036035699052

> <JCHEM_PKA_STRONGEST_BASIC>
9.301447082234647

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
61.1272

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid

$$$$


definition_checksum: 2ff9f2fb71a5c32aa1811285cb6bb623
format: sdf
definition:
  Mrv0541 02231217302D          

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

> <DATABASE_ID>
DB04183

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.057853065917069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanedioic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.21186901000000008

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
118.088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.256772105384455

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4752703991264853

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
23.5623

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylmalonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04183

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylmalonic Acid

$$$$


definition_checksum: 60addded98d85686c8b810c843a27b45
format: sdf
definition:
  Mrv0541 02231217302D          

  8  7  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4  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>
DB04185

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.508865801242544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopentanoic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-1.8733752172778175

> <ALOGPS_LOGS>
0.26

> <JCHEM_MASS>
117.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7136746618065284

> <JCHEM_PKA_STRONGEST_BASIC>
9.526860379684686

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
29.622300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Norvaline

$$$$


name: 1PU
definition_checksum: 87372b8317858696590eaac2672c1300
format: sdf
definition:
1PU
  Mrv0541 02231217302D          

 24 27  0  0  0  0            999 V2000
    1.1473    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3867    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    1.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    1.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -1.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -1.0913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    0.2945    0.0000 H   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  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04186

> <SMILES>
[H][C@]12CCCN1C(=O)C1=C2C(NC(=O)NC2=CC=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=KLVYMYQTRZCMLE-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.97400515900504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.127325776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-(pyridin-2-yl)urea

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.010224527666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
308.3345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.813638508523855

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.855147654491741

> <JCHEM_PKA_STRONGEST_BASIC>
3.835994542314488

> <JCHEM_POLAR_SURFACE_AREA>
74.33000000000001

> <JCHEM_REFRACTIVITY>
88.84700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(9bR)-5-oxo-1H,2H,3H,9bH-benzo[a]pyrrolizin-9-yl]-1-(pyridin-2-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea

$$$$


definition_checksum: 73ac343fc89afa9806cf72d2b5673e7b
format: sdf
definition:
  Mrv0541 02231217302D          

 35 37  0  0  1  0            999 V2000
   10.4809    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    2.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1307    2.1730    0.0000 C   0  0  0  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
    8.0505    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    2.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    3.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    4.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7003    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    5.7589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8100    5.9148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2699    5.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    7.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    8.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800    7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    7.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    7.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    6.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    2.0171    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
    7.2404    1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.6139    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
 11 10  1  1  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 20 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  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
 30 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04187

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CS[C@H]1[C@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1

> <INCHI_KEY>
InChIKey=JNNIZILNBMPOAC-XHIHJMKYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61221316048404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
501.156970923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27N3O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-2.2499523725145023

> <JCHEM_MASS>
501.552

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.588414517430117

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8015238215708615

> <JCHEM_PKA_STRONGEST_BASIC>
9.31164501521266

> <JCHEM_POLAR_SURFACE_AREA>
179.05

> <JCHEM_REFRACTIVITY>
127.87739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9s,10s)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene

$$$$


definition_checksum: dec0b33946e11f28b9060e8690136456
format: sdf
definition:
  Mrv0541 02231217302D          

 14 13  0  0  0  0            999 V2000
    2.2836   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 N   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
    5.8559   -2.5559    0.0000 C   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04188

> <SMILES>
C=C=CCNCCCCNCC=C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2

> <INCHI_KEY>
InChIKey=IKSQCMLJDHRWOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.667911444318783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
192.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(buta-2,3-dien-1-yl)({4-[(buta-2,3-dien-1-yl)amino]butyl})amine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.9563841646666666

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
192.3006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.805845835341714

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
63.81660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buta-2,3-dien-1-yl[4-(buta-2,3-dien-1-ylamino)butyl]amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MDL72527

$$$$


definition_checksum: 3b10ddbe7f483081af9b7d4a6c4c3da0
format: sdf
definition:
  Mrv0541 02231217302D          

 17 16  0  0  1  0            999 V2000
    3.5211    2.8579    0.0000 N   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
    4.2355    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 N   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  1  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 N   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
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    1.6204    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  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  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  0  0  0  0
 12 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04189

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=OHWCFZJEIHZWMN-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.66609152269179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
246.132805084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-5.457932452226818

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
246.2636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5882885667017828

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7248950348818468

> <JCHEM_PKA_STRONGEST_BASIC>
12.127438461880647

> <JCHEM_POLAR_SURFACE_AREA>
148.53

> <JCHEM_REFRACTIVITY>
69.4817

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04189

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N2-(Carboxyethyl)-L-Arginine

$$$$


definition_checksum: 2bc95253eda4b579cc41c5d39c7142f9
format: sdf
definition:
  Mrv0541 02231217302D          

 47 52  0  0  1  0            999 V2000
    7.0447    2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047    1.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5111    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4511    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1302    0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8138    0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    1.0332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4517    0.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    1.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.0581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2914    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -0.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0213   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6711    0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    1.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -1.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -1.4613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2379   -2.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9979   -2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715   -0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5319   -2.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   -3.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116   -2.3968    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  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
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 39  1  0  0  0  0
 34 39  1  0  0  0  0
 14 40  1  1  0  0  0
 40 41  1  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
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04190

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32+,33+,34-,35-,36-/m1/s1

> <INCHI_KEY>
InChIKey=AHAVBKNGKPWROK-APXJNFJLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.58374202120984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
636.283551644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H40N2O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.5570785576666664

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
636.7334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.653721127590586

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110817104349936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074526046349666

> <JCHEM_POLAR_SURFACE_AREA>
137.35

> <JCHEM_REFRACTIVITY>
176.31649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea425

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea425

$$$$


definition_checksum: 042ff4875445b22344445181bda764b9
format: sdf
definition:
  Mrv0541 02231217302D          

 41 41  0  0  1  0            999 V2000
   -6.1487    5.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    6.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    5.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735    6.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8539    7.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    7.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    8.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    7.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3787    8.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    8.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    9.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    9.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   10.3514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5757   11.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   10.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0634   11.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   11.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   11.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   12.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   13.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   13.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   12.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    9.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    9.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    8.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    8.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2108    8.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    7.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    6.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    7.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4078    6.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    5.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    7.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    7.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    6.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    7.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    8.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  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  0  0  0  0
 15 16  1  6  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  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
 17 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04191

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19+,21-,22-,24-,25-/m0/s1

> <INCHI_KEY>
InChIKey=IUDCAKKZLXFOQA-FDCFHUKCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
61.49409154779785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
577.347548883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H47N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(2S)-2-[(4S,5S)-5-[(2R)-2-[(2S)-2-aminopropanamido]propanamido]-4-hydroxy-6-phenylhexanamido]-3-methylbutanamido]-3-methylbutanoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.5955733439999997

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
577.7128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.660506199331458

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.05320267333164

> <JCHEM_PKA_STRONGEST_BASIC>
8.087668708452298

> <JCHEM_POLAR_SURFACE_AREA>
188.95000000000002

> <JCHEM_REFRACTIVITY>
152.40800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-[(2S)-2-[(4S,5S)-5-[(2R)-2-[(2S)-2-aminopropanamido]propanamido]-4-hydroxy-6-phenylhexanamido]-3-methylbutanamido]-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Skf 107457

$$$$


definition_checksum: 31ef9290c672ac274d8c73f8ad76e1a3
format: sdf
definition:
  Mrv0541 02231217302D          

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

> <DATABASE_ID>
DB04193

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.439148714602197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
119.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-3.8277325124850385

> <ALOGPS_LOGS>
0.55

> <JCHEM_MASS>
119.1192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.933083327320805

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.223319649729163

> <JCHEM_PKA_STRONGEST_BASIC>
9.159110100742131

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
26.906399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homoserine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Homoserine

$$$$


definition_checksum: 4b8f2a02d3dcfa6d7bc3ef768762f3a3
format: sdf
definition:
  Mrv0541 02231217302D          

 43 45  0  0  1  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  2  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
   -2.1434   -1.2375    0.0000 O   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   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    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
   -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  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  2  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
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 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  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 12 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04194

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23+,24+/m0/s1

> <INCHI_KEY>
InChIKey=WZZVUHWLNMNWLW-WNRCWLGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.96531130751279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
627.248682279

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H41N3O16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4S,5S,6S)-5-{[(2R,3S,4S,5S,6S)-3-acetamido-5-{[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-7.3383160903333335

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
627.5928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.958185476371943

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.408409597759373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5178949229321566

> <JCHEM_POLAR_SURFACE_AREA>
295.28999999999996

> <JCHEM_REFRACTIVITY>
134.05390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chitotriose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chitotriose

$$$$


definition_checksum: f1a2b5c36195edf7a2f6dc48d7219fec
format: sdf
definition:
  Mrv0541 02231217302D          

 17 17  0  0  1  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    3.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    2.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    2.3626    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  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  2 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04195

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
InChIKey=QZBAZODTRUGOQS-XUUWZHRGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.393891513066464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
274.04536859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.8080425236666673

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
274.1624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21169935588465

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1455150914412342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813195457862927

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
51.818099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptulose-2-Phosphate

$$$$


name: PT1
definition_checksum: 2db0abe279cea3db9f000320050732e8
format: sdf
definition:
PT1
  Mrv0541 02231217302D          

 23 25  0  0  0  0            999 V2000
   -2.8030   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    1.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.3179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04196

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

> <INCHI_KEY>
InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.936682004771598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
312.09708828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.7776308836666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
312.2835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773807801362606

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726166594859857

> <JCHEM_PKA_STRONGEST_BASIC>
2.6700655183374717

> <JCHEM_POLAR_SURFACE_AREA>
147.14000000000001

> <JCHEM_REFRACTIVITY>
84.16869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pteroic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pteroic Acid

$$$$


definition_checksum: bcb95a03d19838baeabe593799aa7c50
format: sdf
definition:
  Mrv0541 02231217302D          

  9  8  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   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
    0.0000    0.0000    0.0000 N   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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 N   0  3  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
  2  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
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04197

> <SMILES>
N\C(NO)=N/CCC[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1

> <INCHI_KEY>
InChIKey=HYBLXYGPQAIGPY-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.413357379869652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
133.108936058

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H13N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-2-(3-azaniumylpropyl)-1-hydroxyguanidine

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-1.6885354129999999

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
133.1722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81972196958484

> <JCHEM_PKA_STRONGEST_BASIC>
10.306646562250027

> <JCHEM_POLAR_SURFACE_AREA>
98.28

> <JCHEM_REFRACTIVITY>
56.706

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-(3-aminiopropyl)-1-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Descarboxy-nor-N(Omega)-Hydroxy-L-Arginine

$$$$


definition_checksum: c6e15a8387bb2e78f7dcf8e7261d34ef
format: sdf
definition:
  Mrv0541 02231217302D          

 19 21  0  0  1  0            999 V2000
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   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 N   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
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  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
 18 19  1  0  0  0  0
 10 19  4  0  0  0  0
 13 19  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04198

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1nnc2c1N=CNC2=O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.17508544386701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
267.072944482

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.5049688666666663

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
267.2181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.576073691536596

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.739066651862397

> <JCHEM_PKA_STRONGEST_BASIC>
-1.180341867166609

> <JCHEM_POLAR_SURFACE_AREA>
141.45

> <JCHEM_REFRACTIVITY>
59.24659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formycin B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Formycin B

$$$$


name: HHG
definition_checksum: 1a0f0b5c2f6e9b05683921db733f01c0
format: sdf
definition:
HHG
  Mrv0541 02231217312D          

 18 17  0  0  0  0            999 V2000
   -3.5971   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -0.1796    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2951    0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    0.2329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7394    1.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    0.5248    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 18  1  6  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04199

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=FIMVTNBZKNVWDN-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.891299197515117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.086839474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19O7P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-3-(hexanoyloxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.5127871983333339

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
270.2167

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403999794988052

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
58.9704

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexanoyloxy)-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosphate

$$$$


name: MAX
definition_checksum: e87be635c68c915dbaec39b7a7f851bc
format: sdf
definition:
MAX
  Mrv0541 02231217312D          

 28 30  0  0  0  0            999 V2000
    1.2806    1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -0.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2336   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -0.6376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3313   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -0.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -2.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    3.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    3.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -0.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  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
 11 13  2  0  0  0  0
 12 14  1  6  0  0  0
 12 28  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  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
 18 23  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
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04200

> <SMILES>
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

> <INCHI_KEY>
InChIKey=MATGKVZWFZHCLI-LSDHHAIUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8600637213644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.141638436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.2917825110000005

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
358.3851

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.246760875760991

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.644700805894656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5896887507776425

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
95.6344

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
matairesinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Matairesinol

$$$$


definition_checksum: 467e7148bee140e8b283e914fafc6f42
format: sdf
definition:
  Mrv0541 02231217312D          

 33 36  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    4.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7859    2.7466    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    3.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    3.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    2.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 28 29  4  0  0  0  0
 25 29  4  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  CHG  2  17  -1  23   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04201

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@]([O-])(=O)OC(=O)[C@H]([NH3+])Cc2cncn2)[C@H](O)[C@H]1O

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75988110684605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
483.114171168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N8O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2R)-2-azaniumyl-3-(imidazol-4-yl)propanoyl]oxy}phosphonate)

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.130645075897777

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
483.3526

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.5987786800329

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.76227695950088

> <JCHEM_PKA_STRONGEST_BASIC>
6.718150841880085

> <JCHEM_POLAR_SURFACE_AREA>
248.38999999999993

> <JCHEM_REFRACTIVITY>
117.60720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-aminio-3-(imidazol-4-yl)propanoyl]oxyphosphonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Histidyl-Adenosine Monophosphate

$$$$


definition_checksum: 42b58be440d239fbc9d4b0c5bb9f2916
format: sdf
definition:
  Mrv0541 02231217312D          

 20 22  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    5.7158    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
  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
  7  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04202

> <SMILES>
COC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3

> <INCHI_KEY>
InChIKey=LNIQZRIHAMVRJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.890268091475065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.8763317673333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
268.2641

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.96323576181295

> <JCHEM_PKA_STRONGEST_BASIC>
-4.727839407052927

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
74.18430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoformononetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isoformononetin

$$$$


definition_checksum: 5cf20af9ff0ae65e92035d18b157ec02
format: sdf
definition:
  Mrv0541 02231217312D          

 12 12  0  0  0  0            999 V2000
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04203

> <SMILES>
NC1=CC=C(C=C1[Hg])S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);

> <INCHI_KEY>
InChIKey=KGGLGSZFQPTPPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.1148990806037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.993448772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7HgN2O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-amino-5-sulfamoylphenyl)mercury

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.2478

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
371.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.056620997939257

> <JCHEM_PKA_STRONGEST_BASIC>
2.49131155400622

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
42.3326

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-amino-5-sulfamoylphenyl)mercury

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Mercuri-4-Aminobenzenesulfonamide

$$$$


name: FEP
definition_checksum: 9daf5c9e16348c755f353635ea062eb2
format: sdf
definition:
FEP
  Mrv0541 02231217312D          

 30 31  0  0  0  0            999 V2000
   -1.0706   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    0.7301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    2.1590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    1.8570    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    2.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    1.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    2.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -2.1574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -0.7285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -1.8555    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -2.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -2.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -1.1410    0.0000 O   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
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04204

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC=C(CCCCC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)

> <INCHI_KEY>
InChIKey=SRHSAABKYJDBDV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05723493179582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
470.067124216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20F4O6P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.970145901333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
470.2889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.7921304132912752

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.19007062041611178

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
103.04200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04204

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid

$$$$


definition_checksum: 85794467f3f329efb74f29a4d1a77ad9
format: sdf
definition:
  Mrv0541 02231217312D          

 25 26  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    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
  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
  5 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04205

> <SMILES>
CC1=CN([C@H]2C[C@@H](OP(O)(O)=O)[C@H](COP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=CSNCBOPUCJOHLS-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.944557185942834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
402.022932388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O11P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.3661856519999995

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
402.1884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4686033844228215

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8530579559179152

> <JCHEM_PKA_STRONGEST_BASIC>
-4.196427218009115

> <JCHEM_POLAR_SURFACE_AREA>
192.16

> <JCHEM_REFRACTIVITY>
77.1578

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-3',5'-Diphosphate

$$$$


