# compounds

definition_checksum: 2df748f04766e4cf58622fffcfe767c1
format: sdf
definition:
  Mrv0541 02231215412D          

  9  8  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
    0.5230    1.9520    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01746

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.324683995142644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.5861571715466434

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.787708882185853

> <JCHEM_PKA_STRONGEST_BASIC>
9.51901425787269

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
34.1709

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-leucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Leucine

$$$$


definition_checksum: c29efd854397f04605d025ee592b3e60
format: sdf
definition:
  Mrv0541 02231215412D          

 55 60  0  0  1  0            999 V2000
   -1.2893    0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    0.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.6216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2235    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    0.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -0.3949    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    0.2911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552   -0.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1729   -1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431   -1.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -1.4027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8963   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -1.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -0.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -3.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7593   -0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    0.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    3.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    2.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    0.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    3.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    4.5122    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  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  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 36  2  0  0  0  0
 11 36  1  0  0  0  0
 21 37  1  6  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  2  0  0  0  0
 13 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
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 47  2  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  2  0  0  0  0
  9 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01747

> <SMILES>
CC(=O)N[C@H]1CCCN2O[Fe]345(ON(CCC[C@@H]6NC(=O)[C@H](CCCN(O3)C(\C=C(C)/CCOC1=O)=[O]4)NC6=O)C(\C=C(\C)CCO)=[O]5)[O]=C2\C=C(/C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20-,24-21+,25-22-;/t27-,28-,29-;/m0./s1

> <INCHI_KEY>
InChIKey=FQIVLXIUJLOKPL-XKSPKKCDSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
81.73698503023067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
821.302002945

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H53FeN6O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3},21$l^{3},32,33,34$l^{3},35-heptaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide

> <ALOGPS_LOGP>
0.76

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
821.673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
293.89

> <JCHEM_REFRACTIVITY>
227.57400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3},21$l^{3},32,33,34$l^{3},35-heptaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coprogen

$$$$


name: BSB
definition_checksum: f3785d4bd91dbccb8a78c6e64b924a71
format: sdf
definition:
BSB
  Mrv0541 02231215422D          

 20 21  0  0  0  0            999 V2000
    0.7758   -0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -2.2456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -2.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    1.8794    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
  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01748

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)

> <INCHI_KEY>
InChIKey=CZKNSZUJCJHTTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.742356292690765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.072513014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3780660630000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
290.338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.446671887384891

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949555267212114

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3360796120845504

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
76.80360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Benzyl-4-Sulfamoyl-Benzamide

$$$$


definition_checksum: c01e393843d6d3b793554b6fb015b38d
format: sdf
definition:
  Mrv0541 02231215422D          

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

> <DATABASE_ID>
DB01749

> <SMILES>
COCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.304193398777254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
90.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethoxyethane

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.07757392666666685

> <ALOGPS_LOGS>
0.30

> <JCHEM_MASS>
90.121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8158199315167853

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
24.055999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethoxyethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Dimethoxyethane

$$$$


name: NLA
definition_checksum: 8fa27f3f905dcf2e8439dd99274de062
format: sdf
definition:
NLA
  Mrv0541 02231215422D          

 14 15  0  0  0  0            999 V2000
    0.3236    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  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
  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01750

> <SMILES>
OC(=O)CC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

> <INCHI_KEY>
InChIKey=PRPINYUDVPFIRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.41780433874981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
186.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-1-yl)acetic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.600470862

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
186.2066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748363545036556

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
53.81580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stop-drop

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naphthalen-1-Yl-Acetic Acid

$$$$


definition_checksum: 1f24026ae374443d5f1c69e71ba5f079
format: sdf
definition:
  Mrv0541 02231215422D          

 22 23  0  0  0  0            999 V2000
    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  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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 I   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 I   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
    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 I   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  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  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01751

> <SMILES>
OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)

> <INCHI_KEY>
InChIKey=PPJYSSNKSXAVDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.75635382950989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
747.660132424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8I4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.52349388

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
747.8288

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.431111016025519

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2464956219864676

> <JCHEM_PKA_STRONGEST_BASIC>
-6.919438618971019

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
119.03730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraiodothyroacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,3',5,5'-Tetraiodothyroacetic Acid

$$$$


definition_checksum: 0641ba7ddf224c9e267b84fe0f3a4a1e
format: sdf
definition:
  Mrv0541 02231215422D          

 26 28  0  0  1  0            999 V2000
   -0.7298    2.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4443    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.6846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    1.6846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3884    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    0.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6078    1.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4283    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    2.0202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2273    2.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -1.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -2.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    0.8596    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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
  9 14  1  1  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
 14 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01752

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9-,10+,13+/m0/s1

> <INCHI_KEY>
InChIKey=ZJUKTBDSGOFHSH-SRMDEQNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2149127319536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
384.12158847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N6O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-4.028528350820399

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
384.411

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4722800533069

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8122035172953703

> <JCHEM_PKA_STRONGEST_BASIC>
9.501861968958137

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
92.72349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-adenosyl-L-homocysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Adenosyl-L-Homocysteine

$$$$


definition_checksum: 2ef815723b174f21aac6075213bd8b59
format: sdf
definition:
  Mrv0541 02231215422D          

 49 53  0  0  1  0            999 V2000
  -12.3579    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5374    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0525    3.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5073    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.6009    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    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
  4  2  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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  6  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 28 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 27 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
 13 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  CHG  2   6   1  18  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01753

> <SMILES>
NC(=O)[C@H]1C=[N+](C=CC1=O)[C@@H]1O[C@@H](CO[P@](O)(=[O-])O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,39,40)/q-1/p+1/t8-,10-,11-,13-,14-,15+,16+,20+,21+/m0/s1

> <INCHI_KEY>
InChIKey=RMBRWQPNYCYGNP-KOGMLKCQSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
62.782689049693715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
760.078191695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N7O18P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.06

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
760.4123

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
380.9899999999999

> <JCHEM_REFRACTIVITY>
164.8918

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Oxo-Nicotinamide-Adenine Dinucleotide Phosphate

$$$$


name: LI6
definition_checksum: 321914b5609d1945255cf62a5c94400a
format: sdf
definition:
LI6
  Mrv0541 02231215422D          

 14 15  0  0  0  0            999 V2000
   -1.1747   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    1.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    1.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01754

> <SMILES>
CN1C(=O)C(O)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3

> <INCHI_KEY>
InChIKey=BDLJEQMXDNMETQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.65417912485198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
191.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.4608371633333336

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
191.1834

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.029545072429274

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.094275634344609

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0457292271546903

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
52.2548

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-1-methylquinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dihydroxy-1-Methylquinolin-2(1h)-One

$$$$


definition_checksum: 661b8075505bbfd15cb530a9aa9cfd0d
format: sdf
definition:
  Mrv0541 02231215422D          

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

> <DATABASE_ID>
DB01755

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9+,11+,12-,16-/m1/s1

> <INCHI_KEY>
InChIKey=XVTRBLLRODNOJV-VRSYREPISA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.89226243250735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
458.169601294

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N8O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-N-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-3.3096995259808724

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
458.493

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.809616351774547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784330736336766

> <JCHEM_PKA_STRONGEST_BASIC>
6.895439489202695

> <JCHEM_POLAR_SURFACE_AREA>
220.6

> <JCHEM_REFRACTIVITY>
107.6887

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-amino-N-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[Isoleucinyl]-N'-[Adenosyl]-Diaminosufone

$$$$


definition_checksum: 96e1685148d28adcfafbd664824af8c6
format: sdf
definition:
  Mrv0541 02231215422D          

 13 12  0  0  1  0            999 V2000
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   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 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 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>
DB01756

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1

> <INCHI_KEY>
InChIKey=ZCZXOHUILRHRQJ-STHAYSLISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.149350129394406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
216.003503776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.2726404579999997

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
216.0832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.469281509972466

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4662169826577083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6151014494314717

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
37.218900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phospho-D-erythronate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-4-Phosphoerythronic Acid

$$$$


definition_checksum: 3fa8bd136234132591b53b053af118b3
format: sdf
definition:
  Mrv0541 02231215422D          

 14 14  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -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 I   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
    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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  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>
DB01758

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=UQTZMGFTRHFAAM-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.54408057914356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
306.970536611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10INO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-0.559798647037047

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
307.0851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.335155330087229

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9928460641360015

> <JCHEM_PKA_STRONGEST_BASIC>
9.49549159056975

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
60.4597

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-iodo-tyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Iodo-Tyrosine

$$$$


definition_checksum: c3b5534ef98f2dbb3a6b5915aeafd7dd
format: sdf
definition:
  Mrv0541 02231215422D          

 10 10  0  0  0  0            999 V2000
    1.4289   -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
    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
    1.4289    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01759

> <SMILES>
OCC1=CC(=O)C(O)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

> <INCHI_KEY>
InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.6336900245295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
142.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.5004820473333333

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MASS>
142.1094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.398079462311536

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30132270703629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.083176877268227

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
35.265699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kojic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxy-2-(Hydroxymethyl)-4h-Pyran-4-One

$$$$


definition_checksum: 573cc5cb893c758bd41f7cc415f76286
format: sdf
definition:
  Mrv0541 02231215422D          

 11 11  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  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 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
    0.0000    2.4750    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
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01760

> <SMILES>
COC1=NC=CN=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

> <INCHI_KEY>
InChIKey=NTOPKICPEQUPPH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.409760942094714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
152.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-3-(propan-2-yl)pyrazine

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.3495795206666665

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MASS>
152.1937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8790385602220102

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
42.31379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-3-methoxypyrazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methoxy-3-Isopropylpyrazine

$$$$


definition_checksum: 66bf2a7e210f69e6bb5d58a916c0cd90
format: sdf
definition:
  Mrv0541 02231215422D          

 37 41  0  0  1  0            999 V2000
   -2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -7.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.3282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -2.3067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.9637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    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  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
  8 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  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
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 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
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01761

> <SMILES>
C[C@H](NC1=NC=CC(=N1)C1=C(N=C(C2CCNCC2)N1C)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=QICPQLFMWYQJGX-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.39215785276193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
506.240579573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H29F3N6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.5381973890000005

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
506.5653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.105973983633952

> <JCHEM_PKA_STRONGEST_BASIC>
10.016365492893598

> <JCHEM_POLAR_SURFACE_AREA>
67.66

> <JCHEM_REFRACTIVITY>
139.99689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-methyl-2-(piperidin-4-yl)-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine

$$$$


definition_checksum: 324e73cc8f076eb5a59ec43ac1b63938
format: sdf
definition:
  Mrv0541 02231215422D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
  5  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01762

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

> <INCHI_KEY>
InChIKey=WDJHALXBUFZDSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.179267520269715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
102.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxobutanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.0014917456666668494

> <ALOGPS_LOGS>
0.37

> <JCHEM_MASS>
102.0886

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.223356862546826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.024917062647246

> <JCHEM_PKA_STRONGEST_BASIC>
-7.473176600242656

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.5389

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetoacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetoacetic Acid

$$$$


definition_checksum: a75e58947d0f1479f715fbd68c4fb8a7
format: sdf
definition:
  Mrv0541 02231215422D          

 48 52  0  0  1  0            999 V2000
  -12.6566    0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8361    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -0.3814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -0.6009    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 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  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 27 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 26 35  1  1  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
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  CHG  2   8   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01763

> <SMILES>
NC(=S)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1

> <INCHI_KEY>
InChIKey=OJNFDOAQUXJWED-XCSFTKGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
64.15510239210927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
759.052608109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N7O16P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-10.573486412622698

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
759.471

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8140502027988754

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.66201080868789

> <JCHEM_PKA_STRONGEST_BASIC>
4.922431141630657

> <JCHEM_POLAR_SURFACE_AREA>
350.54999999999995

> <JCHEM_REFRACTIVITY>
159.739

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tatp

$$$$


name: IQA
definition_checksum: 9c83ccc176c4b61d2d055a35dbf8500f
format: sdf
definition:
IQA
  Mrv0541 02231215422D          

 22 25  0  0  0  0            999 V2000
   -2.3672   -2.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -0.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.3231    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  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  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
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01765

> <SMILES>
OC(=O)CC1=C2NC(=O)C3=CC=CC=C3N2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)

> <INCHI_KEY>
InChIKey=INSBKYCYLCEBOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.91825438324001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
292.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-oxo-5H,6H-indolo[1,2-a]quinazolin-7-yl}acetic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.239299999999999

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
292.2888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.430274086565484

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2158316993533225

> <JCHEM_PKA_STRONGEST_BASIC>
-4.103538415860634

> <JCHEM_POLAR_SURFACE_AREA>
71.33000000000001

> <JCHEM_REFRACTIVITY>
92.17450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-oxo-6H-indolo[1,2-a]quinazolin-7-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid

$$$$


name: NAL
definition_checksum: f3242b9e787a11a6de587072ef82f6a2
format: sdf
definition:
NAL
  Mrv0541 02231215422D          

 17 18  0  0  0  0            999 V2000
    0.3091    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    0.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5488    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488    1.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5 10  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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  1  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01766

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=JPZXHKDZASGCLU-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.16655812695651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
215.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.19468407099188295

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
215.2478

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.607654210149835

> <JCHEM_PKA_STRONGEST_BASIC>
9.435565395009125

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
61.566500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-(2-naphthyl)-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-(2-Naphthyl)-Alanine

$$$$


name: BAI
definition_checksum: 96c3103e5db1ae4714273f21e5a094c9
format: sdf
definition:
BAI
  Mrv0541 02231215422D          

 22 25  0  0  0  0            999 V2000
   -0.5212   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -2.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    0.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923    2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    2.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  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
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  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>
DB01767

> <SMILES>
NC(=N)C1=CC2=C(NC(CC3=NC4=C(N3)C=CC=C4)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)

> <INCHI_KEY>
InChIKey=KKJYVDXDZURHMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76856829145932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
290.127994478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.455008407218055

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
290.3226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.260224334194989

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.474935650973755

> <JCHEM_PKA_STRONGEST_BASIC>
10.707302850385348

> <JCHEM_POLAR_SURFACE_AREA>
107.23

> <JCHEM_REFRACTIVITY>
94.19130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hemi-Babim

$$$$


definition_checksum: 4bdd4acacb4ffd4cc53da1bf9e47c1f3
format: sdf
definition:
  Mrv0541 02231215422D          

 33 35  0  0  1  0            999 V2000
    2.4236   -3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864   -4.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -5.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -4.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -3.9319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2118   -3.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0363   -3.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -2.5038    0.0000 C   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
   -0.4372   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -3.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4871   -4.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997   -5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -4.5739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6989   -3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -5.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -6.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    4.2868   -1.6500    0.0000 O   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
   -0.6840   -2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -2.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -1.1907    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  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  6  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  1  0  0  0  0
 23 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
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 30  1  0  0  0  0
  9 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01768

> <SMILES>
CC(=O)N[C@H]1[C@H](O)C[C@@](OC2=CC=C3C(C)=CC(=O)OC3=C2)(O[C@@H]1[C@@H](O)[C@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14-,17+,18+,19+,21-/m1/s1

> <INCHI_KEY>
InChIKey=KKDWIUJBUSOPGC-CJRKPKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.696187318655916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
467.142760647

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,6S)-5-acetamido-4-hydroxy-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-1.1202774956666663

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
467.4233

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.452239152603102

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8148780442779677

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3795303039966397

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999998

> <JCHEM_REFRACTIVITY>
107.81389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S,6S)-5-acetamido-4-hydroxy-2-[(4-methyl-2-oxochromen-7-yl)oxy]-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylumbelliferyl Sialic Acid

$$$$


definition_checksum: e4558ee14b263d32dc4511815e8d8a6a
format: sdf
definition:
  Mrv0541 02231215422D          

  9  8  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  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  2  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  RAD  1   4   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01769

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=GEAMCHVNTOUKJC-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.411274841239024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.001753375

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-amino-2-carboxyethane]sulfonyl

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.2936138611663806

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MASS>
152.149

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.08901611105499

> <JCHEM_PKA_STRONGEST_BASIC>
7.932272630693206

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
27.870400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-2-carboxyethanesulfonyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Double Oxidized Cysteine

$$$$


definition_checksum: 4ffd300c24bc2642fce4e320824a446b
format: sdf
definition:
  Mrv0541 02231215432D          

 20 20  0  0  0  0            999 V2000
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01770

> <SMILES>
C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+

> <INCHI_KEY>
InChIKey=IDMGVRDNZFQORW-JWBAUCAFSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45358969116251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
270.23475096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
5.974864329666668

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
270.4522

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.14869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
all-trans axerophthene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
All-Trans Axerophthene

$$$$


name: 991
definition_checksum: 982946ff4c6ecad295cb653c4f12e5a9
format: sdf
definition:
991
  Mrv0541 02231215432D          

 26 29  0  0  0  0            999 V2000
    2.0534   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -1.7046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.7704    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1602   -1.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    0.5494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8871    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  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
 14 20  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  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  10   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01771

> <SMILES>
NC(=[NH2+])C1=C(Cl)C=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)

> <INCHI_KEY>
InChIKey=QXAURVOBXQBPAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.26249758564327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
369.124404606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
3.589156100123488

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MASS>
369.845

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.757121531255663

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.490081797003576

> <JCHEM_PKA_STRONGEST_BASIC>
10.142514401917447

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
124.84309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10991

$$$$


name: DFN
definition_checksum: 336d5d4a2d312f313c2a1cf257ca734d
format: sdf
definition:
DFN
  Mrv0541 02231215432D          

 31 34  0  0  0  0            999 V2000
   -1.6183    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    2.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8482    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    1.2070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    0.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1667   -2.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -2.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -2.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  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
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 31  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01772

> <SMILES>
[H][C@@](O)(CO)CNC1=CC=CC(=C1)C1=C(C(=O)NC1=O)C1=CN(C)C2=CC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=RPGZQOOZHIEPJW-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.09324675380678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
409.143784348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-{[(2S)-2,3-dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.317753834

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
409.4103

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.993789888167647

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.469793274821434

> <JCHEM_PKA_STRONGEST_BASIC>
3.696408975764026

> <JCHEM_POLAR_SURFACE_AREA>
103.59

> <JCHEM_REFRACTIVITY>
110.90379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{[(2S)-2,3-dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methylindol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01772

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: bfb527633098da2057439ff4902989d3
format: sdf
definition:
  Mrv0541 02231215432D          

 39 40  0  0  1  0            999 V2000
    6.6255    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    3.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    4.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    4.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    3.0300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0287    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    4.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    5.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7437    5.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964    2.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319    3.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    2.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146    3.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7437    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255    0.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -0.4806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -1.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594   -0.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   -0.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.6797    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
  6 11  1  0  0  0  0
  2 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
 17 19  2  0  0  0  0
 14 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 29 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01773

> <SMILES>
CN(CCCC1CCCCC1)C(=O)[C@@H](CCC(O)=O)NC(=O)N(CC(O)=O)CC1=CC=C(OP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=JSBQUMXQEBZYPW-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
56.77081350893795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
571.229480963

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H38N3O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(carboxymethyl)({[4-(phosphonooxy)phenyl]methyl})carbamoyl]amino}-4-[(3-cyclohexylpropyl)(methyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.8116935253333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
571.5571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.4920845890258376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7795520596427536

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4921590659778357

> <JCHEM_POLAR_SURFACE_AREA>
194.00999999999996

> <JCHEM_REFRACTIVITY>
139.39219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[carboxymethyl({[4-(phosphonooxy)phenyl]methyl})carbamoyl]amino}-4-[(3-cyclohexylpropyl)(methyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-Carboxymethyl-3-(4-Phosphonooxy-Benzyl)-Ureido]-4-[(3-Cyclohexyl-Propyl)-Methyl-Carbamoyl]Butyric Acid

$$$$


definition_checksum: 4de67f5ba8fe4c30c39041effcec8ded
format: sdf
definition:
  Mrv0541 02231215432D          

 38 41  0  0  1  0            999 V2000
   -1.6877    8.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    8.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    8.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    7.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    6.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    6.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    6.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    5.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    5.1476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1086    4.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    4.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    3.7431    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.7086    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    3.7431    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.9625    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    3.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6934    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    3.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    3.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    2.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1224    2.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    2.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6934    1.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    2.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2645    2.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    3.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9476    3.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    4.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1485    4.3469    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
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  6  0  0  0
 13 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01774

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11+,12-,15+,16+/m0/s1

> <INCHI_KEY>
InChIKey=WFPZSXYXPSUOPY-ZPOXOAFESA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.707308898018574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
589.082238179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N5O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-7.407922378726105

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
589.3417

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6346018462953023

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7329422470065525

> <JCHEM_PKA_STRONGEST_BASIC>
4.995083465691319

> <JCHEM_POLAR_SURFACE_AREA>
311.75

> <JCHEM_REFRACTIVITY>
117.08580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester

$$$$


definition_checksum: 4f666935fb66633cb6986c508839bcbf
format: sdf
definition:
  Mrv0541 02231215432D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01775

> <SMILES>
OCC(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

> <INCHI_KEY>
InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.104016589966424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-one

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.5282162836666666

> <ALOGPS_LOGS>
0.97

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.20569157000131

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.491443966912374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3219094004199308

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.599199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxyacetone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydroxyacetone

$$$$


definition_checksum: 77c2279641247f435a091fd66895acd6
format: sdf
definition:
  Mrv0541 02231215432D          

  8  8  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 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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01776

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

> <INCHI_KEY>
InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.910825333510086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
108.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylphenol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
108.1378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.134322591215804

> <JCHEM_PKA_STRONGEST_BASIC>
-5.477095511148552

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-cresol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
M-Cresol

$$$$


definition_checksum: 7136ab11369402c8bd7cd19afb07eafb
format: sdf
definition:
  Mrv0541 02231215432D          

 66 70  0  0  1  0            999 V2000
   23.8564   -6.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4439   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0314   -4.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7294   -6.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0149   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3005   -6.0918    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   21.7130   -6.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8880   -5.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860   -6.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8715   -6.0918    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   19.4590   -6.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2840   -5.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1571   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4426   -6.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7281   -5.6793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9744   -6.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4224   -5.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8349   -4.6873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4994   -3.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6419   -4.8588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2550   -4.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0396   -4.5617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.7847   -5.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2945   -3.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8242   -4.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6019   -5.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0499   -4.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2962   -5.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1894   -6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4444   -6.9871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8923   -7.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0854   -7.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8304   -6.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0235   -6.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1584   -5.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1584   -4.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8728   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8728   -6.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5873   -5.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3018   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0162   -5.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7307   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7307   -6.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4452   -5.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1597   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8741   -5.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5886   -5.6793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.3031   -5.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0175   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7320   -5.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4465   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1610   -5.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1610   -4.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8754   -5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5899   -5.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3044   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0188   -5.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1051   -4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9120   -4.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3245   -4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1315   -5.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3865   -5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8344   -6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0275   -6.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7725   -5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  4  0  0  0  0
 59 60  4  0  0  0  0
 60 61  4  0  0  0  0
 61 62  4  0  0  0  0
 62 63  4  0  0  0  0
 63 64  4  0  0  0  0
 64 65  4  0  0  0  0
 65 66  4  0  0  0  0
 58 66  4  0  0  0  0
 61 66  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01777

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc1cnc2ccccc12

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29+,30-,31-,35+/m0/s1

> <INCHI_KEY>
InChIKey=OTVMELLORVUIRF-JNIGBQAFSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
96.61588667759436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
1008.249296541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H53N9O17P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-6.483050110127693

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
1008.842

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833224695745403

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252286634446926

> <JCHEM_PKA_STRONGEST_BASIC>
5.307257471545525

> <JCHEM_POLAR_SURFACE_AREA>
388.54999999999984

> <JCHEM_REFRACTIVITY>
233.2452

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coa-S-Trimethylene-Acetyl-Tryptamine

$$$$


definition_checksum: a5555c208a6e3be7f61c368fc5feedf9
format: sdf
definition:
  Mrv0541 02231215432D          

 14 15  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   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
    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
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01778

> <SMILES>
CN1c2nc(N)nc2C(=O)N(C)C1=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.263885760590657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.067799525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-amino-1,3-dimethylpurine-2,6-dione

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.9271154383333333

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
194.1707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.569272307276709

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8184127942094745

> <JCHEM_POLAR_SURFACE_AREA>
95.80000000000001

> <JCHEM_REFRACTIVITY>
57.4091

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-amino-1,3-dimethylpurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Amino-1,3-Dimethyl-3,7-Dihydropurine-2,6-Dione

$$$$


definition_checksum: 3594fcaa3367f0b310c3c6a10818a837
format: sdf
definition:
  Mrv0541 02231215432D          

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

> <DATABASE_ID>
DB01779

> <SMILES>
OCC(CO)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

> <INCHI_KEY>
InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.288127184426113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
172.013674532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MASS>
172.0737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.1655468695123465

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.134625237612609

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9891179827681142

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1,3-dihydroxypropan-2-yl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycerol-2-Phosphate

$$$$


definition_checksum: 15ce0ddc17018ac8613dd5d7500d6393
format: sdf
definition:
  Mrv0541 02231215432D          

 48 51  0  0  1  0            999 V2000
    2.5402   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -3.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -1.8507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3475   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.5527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6783    0.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0949    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.5252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4405    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7860    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    1.5897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7756    1.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    2.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7652    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    3.1835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9319    3.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    2.9700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5257    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    4.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    2.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9528    1.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -1.8507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7653   -2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -1.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0736   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6012    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744   -1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3102   -0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -1.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  6  0  0  0
 12 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
  4 41  1  0  0  0  0
  7 41  1  6  0  0  0
 34 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 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
 46 48  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01780

> <SMILES>
COC[C@@H]1CC[C@@H]2[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@@H](COC(C)(C)C=C)[C@H](O)[C@@H](OC(C)=O)[C@@H]3O)C3=C(C[C@@H](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22+,23-,26+,27-,29+,30+,31+,32+,33-,34-,36+/m1/s1

> <INCHI_KEY>
InChIKey=KXTYBXCEQOANSX-MQYZIMMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
73.72907117951377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
680.377177256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H56O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3R,4R,8S,9S,10R,11R,14R)-8-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.3542345273333345

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
680.8226

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.114689241138223

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.244497904529654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0107386395892135

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
175.76120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3R,4R,8S,9S,10R,11R,14R)-8-{[(2S,3S,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fusicoccin

$$$$


name: 537
definition_checksum: 7c78139d0c8f830e88063c66d944ac64
format: sdf
definition:
537
  Mrv0541 02231215432D          

 17 20  0  0  0  0            999 V2000
    2.2133    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    1.5848    0.0000 N   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 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  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 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01782

> <SMILES>
O=C1C2=CC=CC3=C2C(=NN3)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)

> <INCHI_KEY>
InChIKey=ACPOUJIDANTYHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.715243475079006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
220.063662888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.8154905973333335

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
220.2261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.766082653968361

> <JCHEM_PKA_STRONGEST_BASIC>
0.4565368213464193

> <JCHEM_POLAR_SURFACE_AREA>
45.75

> <JCHEM_REFRACTIVITY>
65.35480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One

$$$$


definition_checksum: ed6f8b32991808e39335fa6d2a634c65
format: sdf
definition:
  Mrv0541 02231215432D          

 11 11  0  0  0  0            999 V2000
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01784

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
InChIKey=LFLSATHZMYYIAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.757516032306032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
175.010327336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6FNO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-fluorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.7219785219999999

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
175.181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.812097362047577

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
38.4323

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluorobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Flourobenzenesulfonamide

$$$$


name: DMA
definition_checksum: 0e13c4bae4baae75407bc5e65c7d92c4
format: sdf
definition:
DMA
  Mrv0541 02231215432D          

 14 13  0  0  0  0            999 V2000
   -0.6836   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.6145    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.3328   -1.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.6145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -1.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  7  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01785

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=CBIDRCWHNCKSTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.189525285497822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
246.005825762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.2973045106666672

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
246.0921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.18434125003319

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.767219152287395

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
49.1253

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(3-methylbut-2-en-1-yl)oxyphosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dimethylallyl Diphosphate

$$$$


definition_checksum: 8415267f31d452d2b398ac61324c1fdd
format: sdf
definition:
  Mrv0541 02231215432D          

  6  5  0  0  1  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  2  0  0  0  0  0  0  0  0  0
    2.0625    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 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  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01786

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.477589540530113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.840787909732942

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474897471379417

> <JCHEM_PKA_STRONGEST_BASIC>
9.476905287351833

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.497300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01786

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Alanine

$$$$


definition_checksum: 71798f383b8fecc20c12cb3ba2845cba
format: sdf
definition:
  Mrv0541 02231215432D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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 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 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 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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01788

> <SMILES>
CC1=NC(=N)C(=C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3

> <INCHI_KEY>
InChIKey=AXFPKNUSOMMYRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.332678136357874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
121.063997239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-methylidene-4,5-dihydropyrimidin-4-imine

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.5714856509999999

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
121.1399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.406838298359159

> <JCHEM_POLAR_SURFACE_AREA>
48.57

> <JCHEM_REFRACTIVITY>
45.5146

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-methylidenepyrimidin-4-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Imino-5-Methidyl-2-Methylpyrimidine

$$$$


definition_checksum: 7cca21f0378f6e2be6bec53174274488
format: sdf
definition:
  Mrv0541 02231215432D          

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

> <DATABASE_ID>
DB01789

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=BMZJPVSGERKRHP-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26658650938348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
159.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-2.2194196293333333

> <ALOGPS_LOGS>
0.26

> <JCHEM_MASS>
159.183

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.791803356923776

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.433428640082358

> <JCHEM_PKA_STRONGEST_BASIC>
8.6103808098836

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
40.67529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene

$$$$


definition_checksum: 3253aee189ebbd6a240cf6e2f04bbf5d
format: sdf
definition:
  Mrv0541 02231215432D          

 22 25  0  0  1  0            999 V2000
   -2.8385    0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823    1.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.7765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   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
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.1648   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.8857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  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
  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  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  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  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01790

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6+,7+,10+,21+/m1/s1

> <INCHI_KEY>
InChIKey=SMPNJFHAPJOHPP-BTQOAJACSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.52523679932425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
345.029675721

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N5O5PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6S,7S,7aR)-6-(6-amino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinine-2-thione

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.913026054479592

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
345.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.604787815191255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.891342031639451

> <JCHEM_PKA_STRONGEST_BASIC>
4.988790562833661

> <JCHEM_POLAR_SURFACE_AREA>
137.77

> <JCHEM_REFRACTIVITY>
78.2804

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6S,7S,7aR)-6-(6-aminopurin-9-yl)-2,7-dihydroxy-tetrahydro-4H-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinine-2-thione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sp-Adenosine-3',5'-Cyclic-Monophosphorothioate

$$$$


name: PIL
definition_checksum: dd0b96877291afd81e55333fdaf2ec52
format: sdf
definition:
PIL
  Mrv0541 02231215432D          

 25 27  0  0  0  0            999 V2000
   -1.9469   -0.9110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -0.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.5640    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    0.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.9834    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  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 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01791

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)C(=O)NC1=C(Cl)C=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)

> <INCHI_KEY>
InChIKey=RRRUXBQSQLKHEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.227570122928434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
380.069447866

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-methoxybenzamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.094906882666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
381.253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.248246776135781

> <JCHEM_PKA_STRONGEST_BASIC>
2.399654380859954

> <JCHEM_POLAR_SURFACE_AREA>
60.45

> <JCHEM_REFRACTIVITY>
98.38380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piclamilast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Piclamilast

$$$$


definition_checksum: f98fd30cfcf70b246097ffbb2746470f
format: sdf
definition:
  Mrv0541 02231215442D          

 43 47  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    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
    2.5645    0.8250    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
    1.2949    0.4125    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
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2689    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3453   -1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5701   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -1.9431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8476   -1.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2601   -0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -1.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4751   -0.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.8341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   -1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -2.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521   -3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6041   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4111   -2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -0.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    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
 13 16  1  0  0  0  0
 16 17  1  6  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
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 25 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 16 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01792

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO)[C@H](O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2OP(O)(O)=O)N2C=CC(=O)NC2=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11+,12+,13-,14-,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=FZCSEXOMUJFOHQ-GSYYSYIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
54.897045114798914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
653.088386189

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N7O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-7.263924985755295

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
653.3872

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8265423248707044

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8306789197660445

> <JCHEM_PKA_STRONGEST_BASIC>
4.938874098979997

> <JCHEM_POLAR_SURFACE_AREA>
320.69999999999993

> <JCHEM_REFRACTIVITY>
133.72799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-2-[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate

$$$$


name: 679
definition_checksum: d6aee2fa5e94d9265fefd0b5d526a2b1
format: sdf
definition:
679
  Mrv0541 02231215442D          

 25 27  0  0  0  0            999 V2000
   -1.9301    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    2.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    1.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    2.7454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -2.1677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -2.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01793

> <SMILES>
OC(=O)C1=CC(NC2=C(C(=O)NC2=O)C2=CC(Cl)=CC=C2)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)

> <INCHI_KEY>
InChIKey=ONVZFCHLOZUXRP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.286016497084184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
376.001762232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H10Cl2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.8135013473333332

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
377.178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.077463023169756

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.725503102566827

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2961262556406545

> <JCHEM_POLAR_SURFACE_AREA>
95.50000000000001

> <JCHEM_REFRACTIVITY>
94.62719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-1H-pyrrol-3-yl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
I-5

$$$$


definition_checksum: c47f11ac4958bb6a9ab61f981fe623a4
format: sdf
definition:
  Mrv0541 02231215442D          

 50 52  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.0036    0.0000    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4168   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8457   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -4.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6872   -3.4105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8622   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -2.4750    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4168   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.2977   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0122   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4217   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4217   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7072   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7072   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9928   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2783   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5638   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1349   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060   -4.1250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2935   -3.4105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1185   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -2.4750    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    9.5638   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   10.2783   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9928   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4217   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 13 14  1  1  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
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  4 26  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
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  1  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  8   1   2  17  -1  18  -1  21  -1  23  -1  41  -1  42  -1  45  -1
M  CHG  1  47  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01794

> <SMILES>
[Mg++].[W].NC1=NC(=O)C2=C(N[C@H]3O[C@@H](COP([O-])([O-])=O)C([S-])=C([S-])[C@H]3N2)N1.NC1=NC(=O)C2=C(N[C@H]3O[C@@H](COP([O-])([O-])=O)C([S-])=C([S-])[C@H]3N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;/p-8/t2*2-,3+,9-;;/m00../s1

> <INCHI_KEY>
InChIKey=DMQGNSGNJQBKMK-QPNRVYIWSA-F

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.73438485186702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
989.897996389

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_FORMULA>
C20H20MgN10O12P2S4W

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten

> <JCHEM_LOGP>
-3.1409383890254166

> <JCHEM_MASS>
990.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.95168036975751

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.197770696077023

> <JCHEM_PKA_STRONGEST_BASIC>
3.132676788375308

> <JCHEM_POLAR_SURFACE_AREA>
173.19

> <JCHEM_REFRACTIVITY>
98.00550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
magnesium bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01794

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
bis(molybdopterin)tungsten cofactor

$$$$


definition_checksum: d034fc7fea75e9223647d774d8000ca7
format: sdf
definition:
  Mrv0541 02231215442D          

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

> <DATABASE_ID>
DB01795

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H

> <INCHI_KEY>
InChIKey=HXITXNWTGFUOAU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.839320755579019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
122.053909934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7BO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylboronic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.6398000000000006

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
121.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.052441470978314

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.759041423051073

> <JCHEM_PKA_STRONGEST_BASIC>
-5.396924761454035

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.6035

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl boronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01795

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenyl Boronic Acid

$$$$


definition_checksum: 7b675bffada602d5ac2aefa4600e442c
format: sdf
definition:
  Mrv0541 02231215442D          

 12 12  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01796

> <SMILES>
OC(=O)C1=CC=CN=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <INCHI_KEY>
InChIKey=GJAWHXHKYYXBSV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.340881634809179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.021857653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2,3-dicarboxylic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.5431572445886471

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
167.1189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.88729404846235

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2932245059395324

> <JCHEM_PKA_STRONGEST_BASIC>
5.258386966374333

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
38.0415

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinolinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quinolinic Acid

$$$$


definition_checksum: 01bc1e03001e2b8379d71119d7ac71e5
format: sdf
definition:
  Mrv0541 02231215442D          

 14 14  0  0  1  0            999 V2000
    1.9268    1.5559    0.0000 N   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
    0.5678    1.1143    0.0000 C   0  0  2  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
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 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
M  CHG  1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01797

> <SMILES>
NC[C@]1(O)NC(=O)C(O)=[N+]1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m0/s1

> <INCHI_KEY>
InChIKey=IMYOMVNQPPPJHU-LURJTMIESA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.396453963689897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
204.062045445

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H10N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-7.430561875037446

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
204.1607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.0264528040445273

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7708293640788448

> <JCHEM_PKA_STRONGEST_BASIC>
7.24704750906852

> <JCHEM_POLAR_SURFACE_AREA>
135.89000000000001

> <JCHEM_REFRACTIVITY>
53.6625

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium

$$$$


definition_checksum: 464549cbe0348eae9f3f43aee4c05dce
format: sdf
definition:
  Mrv0541 02231215442D          

 11 10  0  0  1  0            999 V2000
    1.7605   -1.0164    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   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4914   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01798

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)

> <INCHI_KEY>
InChIKey=OJDJHGIXNZPZFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.346454790294247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
205.974525634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H8O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[ethoxy(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.7071336243333333

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
206.0282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.202357322439834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7801089769518073

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
34.755700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[ethoxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01798

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl Dihydrogen Diphosphate

$$$$


definition_checksum: 8394c600b71058129cdb88c0fdc6d57b
format: sdf
definition:
  Mrv0541 02231215442D          

 15 14  0  0  1  0            999 V2000
    3.7125   -2.9684    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
    2.9980   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.1434    0.0000 O   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  6  0  0  0
  2  3  1  0  0  0  0
  3  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
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01799

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=URURINNTPGGDIV-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.178633178121558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
264.016390448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14O8P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.8117483546666663

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
264.1074

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.201194008153062

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7793105748031812

> <JCHEM_PKA_STRONGEST_BASIC>
-2.590438195944782

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
50.281

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(3S)-4-hydroxy-3-methylbutoxyphosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01799

> <DRUG_GROUPS>
experimental

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

$$$$


name: CSN
definition_checksum: 91e2061f89e24a54d26a2f043b68c60f
format: sdf
definition:
CSN
  Mrv0541 02231215442D          

 15 15  0  0  0  0            999 V2000
    1.0272   -1.1053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    2.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    2.6072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3127    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    2.1947    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01800

> <SMILES>
OC1=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

> <INCHI_KEY>
InChIKey=XMCCOOONGGUOLA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.164194412214307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
234.978672209

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5NO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxy-5-nitrophenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
1.4807860156666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
235.171

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.781742043691636

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.001355045551625

> <JCHEM_PKA_STRONGEST_BASIC>
-5.519342780672276

> <JCHEM_POLAR_SURFACE_AREA>
129.65

> <JCHEM_REFRACTIVITY>
47.33630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-5-nitrophenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01800

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,4-Dihydroxy-N-Oxo-3-(Sulfooxy)Benzenaminium

$$$$


definition_checksum: 053c79e8e8d8e7d165387591925d377a
format: sdf
definition:
  Mrv0541 02231215442D          

 10 10  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.7145    2.0625    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01802

> <SMILES>
CN(C)[C@@H]1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=LDFVYCXKPXXSNO-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.6972657285198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
139.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-N,N,4-trimethylcyclohex-3-en-1-amine

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.8708796123333333

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MASS>
139.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.162695276849366

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
46.4009

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-N,N,4-trimethylcyclohex-3-en-1-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01802

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4r)-7aza-7,8-Dihydrolimonene

$$$$


definition_checksum: 9b779beca153b1066e35bbf89dc882d9
format: sdf
definition:
  Mrv0541 02231215442D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01803

> <SMILES>
C[N+](C)(C)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1

> <INCHI_KEY>
InChIKey=VFUGTBZQGUVGEX-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.660985568466828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
120.084695143

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H14NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-sulfanylethyl)azanium

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-3.5668072268050786

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
120.236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.704726150382482

> <JCHEM_PKA_STRONGEST_BASIC>
-9.78584873166206

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
48.3766

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-sulfanylethyl)azanium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Trimethylammonium)Ethyl Thiol

$$$$


definition_checksum: c65e4964994e1f002c997097fe3ced9f
format: sdf
definition:
  Mrv0541 02231215442D          

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

> <DATABASE_ID>
DB01804

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=RQVLGLPAZTUBKX-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.571297382781765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
101.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-azaniumylbut-3-enoate

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-2.465184833932763

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
101.1039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.422371811189335

> <JCHEM_PKA_STRONGEST_BASIC>
8.952891990658918

> <JCHEM_POLAR_SURFACE_AREA>
67.77000000000001

> <JCHEM_REFRACTIVITY>
47.0413

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-aminiobut-3-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01804

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate

$$$$


definition_checksum: faaf275d108707dc34ea93dc5a837823
format: sdf
definition:
  Mrv0541 02231215442D          

 14 13  0  0  1  0            999 V2000
    2.9980    1.7309    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
    3.7125    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    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
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01805

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=DALHHSOTZKMXMV-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.8787327983533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
227.055873697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[hydroxy(propan-2-yloxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-2.0502126745952065

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
227.1522

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4211845250377917

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6659602059861855

> <JCHEM_PKA_STRONGEST_BASIC>
9.376606222292597

> <JCHEM_POLAR_SURFACE_AREA>
119.08000000000001

> <JCHEM_REFRACTIVITY>
46.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[hydroxy(isopropoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monoisopropylphosphorylserine

$$$$


definition_checksum: 19e64c79755706c338b2adbdfd589507
format: sdf
definition:
  Mrv0541 02231215442D          

 54 60  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  1  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  2  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  2  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
    8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  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  1  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  6  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
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 39 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01806

> <SMILES>
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[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/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28-,29-,30-,31-,38+,39-,40-/m0/s1

> <INCHI_KEY>
InChIKey=OXPCRXLITLBLEY-GJBXPKINSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
81.05827418589487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
753.336040723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H51NO13

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
4.986099538912639

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
753.8318

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.608740863115223

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.942757553067267

> <JCHEM_PKA_STRONGEST_BASIC>
8.217675990662103

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999997

> <JCHEM_REFRACTIVITY>
193.01080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S,10S)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-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>
DB01806

> <DRUG_GROUPS>
experimental

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

$$$$


name: L10
definition_checksum: 1d97677f6ca85a7819742f83076c9f4e
format: sdf
definition:
L10
  Mrv0541 02231215442D          

 26 28  0  0  0  0            999 V2000
    2.7067    3.7595    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    2.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    0.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    0.6240    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01807

> <SMILES>
CC(C)(C)C1=C\C(=N/C(=O)NC2=CC=C(Cl)C=C2)N(N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13,24H,1-3H3,(H,22,26)/b23-18+

> <INCHI_KEY>
InChIKey=PEGHHVFLTANTIZ-PTGBLXJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73225814643467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.140389021

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21ClN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3E)-5-tert-butyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.726161949134463

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
368.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.657059374926805

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1459779556359235

> <JCHEM_PKA_STRONGEST_BASIC>
7.783991942254676

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
127.50320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E)-5-tert-butyl-2-phenyl-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea

$$$$


definition_checksum: dc3d9cd779cbabd5649accf3b25b2c74
format: sdf
definition:
  Mrv0541 02231215442D          

  9  8  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01808

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8AsNO3S/c5-2(3(6)7)1-9-4-8/h2,4,8H,1,5H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=SHJQITKLZDPXCU-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.649919129804289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
212.944085234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8AsNO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(hydroxyarsanyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-3.5854045081562713

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
213.087

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.090468053032376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4745133677066606

> <JCHEM_PKA_STRONGEST_BASIC>
8.787536248156284

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
30.8005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiarsahydroxy-cysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiarsahydroxy-Cysteine

$$$$


name: PP1
definition_checksum: 7da8aed175ade6d6b8159a42a0e9c92c
format: sdf
definition:
PP1
  Mrv0541 02231215442D          

 21 23  0  0  0  0            999 V2000
    0.1264   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01809

> <SMILES>
CC1=CC=C(C=C1)C1=NN(C2=C1C(N)=NC=N2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

> <INCHI_KEY>
InChIKey=ZVPDNRVYHLRXLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.74550699804016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
281.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.229923749666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
281.3556

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.693546985301555

> <JCHEM_PKA_STRONGEST_BASIC>
6.57231327374379

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
96.53090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

$$$$


name: 186
definition_checksum: 1ab9e49bb8c01bb0e51e759e1edb59b7
format: sdf
definition:
186
  Mrv0541 02231215442D          

 32 33  0  0  0  0            999 V2000
   -1.3702    0.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -0.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -0.0194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0587    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -1.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2021   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    0.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -0.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 31  1  1  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 32  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01810

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1

> <INCHI_KEY>
InChIKey=NOXVWFAAXREWMI-GURWAVDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.293712963972894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
408.168521888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.650218784

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
408.4471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999346707691664

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.429877766585143

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016880917373523

> <JCHEM_POLAR_SURFACE_AREA>
101.57

> <JCHEM_REFRACTIVITY>
112.81970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

$$$$


definition_checksum: 09fff5f11a0cb4addc93d30ac27c6c7e
format: sdf
definition:
  Mrv0541 02231215442D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 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
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01811

> <SMILES>
Oc1cc2ccnc2cc1O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.367199999995679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
148.039853441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
indole-5,6-diol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.1948955253333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
148.1387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.68249719776794

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.487721499052896

> <JCHEM_PKA_STRONGEST_BASIC>
6.2041009497141255

> <JCHEM_POLAR_SURFACE_AREA>
53.35000000000001

> <JCHEM_REFRACTIVITY>
39.598099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3h-indole-5,6-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3h-Indole-5,6-Diol

$$$$


definition_checksum: ba362922ff368024aa0e33426f9acbdd
format: sdf
definition:
  Mrv0541 02231215442D          

 27 29  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    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
    2.5645    0.8250    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
    1.2949    0.4125    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
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -5.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -4.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    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
 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
 20 21  1  6  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
 20 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01812

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6+,7-,10+/m0/s1

> <INCHI_KEY>
InChIKey=WHTCPDAXWFLDIH-PERBPWGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21564667714872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
427.029414749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O10P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-6.13101326820753

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
427.2011

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3663364038397092

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7094467017893198

> <JCHEM_PKA_STRONGEST_BASIC>
4.91717326970375

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999997

> <JCHEM_REFRACTIVITY>
84.9414

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-3'-5'-Diphosphate

$$$$


definition_checksum: f31cacc234ae5f1fe359102ccfb23c64
format: sdf
definition:
  Mrv0541 02231215442D          

 25 25  0  0  1  0            999 V2000
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01813

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

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

> <INCHI_KEY>
InChIKey=JMRKOGDJNHPMHS-SNVBAGLBSA-O

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97241401526394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
379.09064176

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C13H20N2O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[(1R)-1,3-dicarboxypropyl]amino}methyl)-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-4.763644282455021

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
379.2797

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9145272628539738

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9767390567010104

> <JCHEM_PKA_STRONGEST_BASIC>
10.124799747203989

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
84.28739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[(1R)-1,3-dicarboxypropyl]amino}methyl)-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01813

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyridoxyl-Glutamic Acid-5'-Monophosphate

$$$$


definition_checksum: 418db41615e2e86dc60952eb208eb772
format: sdf
definition:
  Mrv0541 02231215442D          

 32 31  0  0  1  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7092    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    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
 15 17  2  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01814

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m1/s1

> <INCHI_KEY>
InChIKey=WLKQLKMXKFGMQI-AREMUKBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.937188415956065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
454.402210216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H54O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(tridecanoyloxy)pentadecanoic acid

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
10.168550953

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MASS>
454.726

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.51950538393054

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042619693904684

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
133.7865

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(tridecanoyloxy)pentadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01814

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Tridecanoyloxy-Pentadecanoic Acid

$$$$


definition_checksum: 20851931cfa821da4f2b68874263b015
format: sdf
definition:
  Mrv0541 02231215442D          

 17 16  0  0  1  0            999 V2000
    9.1113    2.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3095    1.6578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7150    1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    0.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1021    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003    0.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01815

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=XINFXVVRMYBFMI-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.037793827729192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
248.100836254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5S)-5-amino-5-carboxypentyl]amino}propanedioic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-5.6189343989626535

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
248.2331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.613637477412409

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.08224896437651807

> <JCHEM_PKA_STRONGEST_BASIC>
11.582603511616965

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
54.64880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(5S)-5-amino-5-carboxypentyl]amino}propanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01815

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nz-(Dicarboxymethyl)Lysine

$$$$


definition_checksum: 4bb1d0542f193f12d0d58e57c6c338c8
format: sdf
definition:
  Mrv0541 02231215452D          

 13 14  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  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  6  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  1  6  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13  5  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01816

> <SMILES>
O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=JDVVGAQPNNXQDW-QYYLWSOASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.680923242581205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
189.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,7R,8R,8aS)-octahydroindolizine-1,6,7,8-tetrol

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-2.55449338

> <ALOGPS_LOGS>
0.77

> <JCHEM_MASS>
189.209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.937923280643474

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.890403197844769

> <JCHEM_PKA_STRONGEST_BASIC>
8.961021131034355

> <JCHEM_POLAR_SURFACE_AREA>
84.16000000000001

> <JCHEM_REFRACTIVITY>
44.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7R,8R,8aS)-octahydroindolizine-1,6,7,8-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1s,6s,7r,8r,8ar)-1,6,7,8-Tetrahydroxyindolizidine

$$$$


definition_checksum: 1d62a02b191b1dda2b02a7314724d6e6
format: sdf
definition:
  Mrv0541 02231215452D          

 16 15  0  0  1  0            999 V2000
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    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
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  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
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 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>
DB01817

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=VCAYFLVMRCFGDV-OMMKOOBNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.894325479154162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
236.100836254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-[(1S,3S)-3-amino-3-carboxy-1-hydroxypropoxy]butanoic acid

> <ALOGPS_LOGP>
-4.21

> <JCHEM_LOGP>
-6.290377826057272

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
236.2224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.324575571957234

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6178840561427625

> <JCHEM_PKA_STRONGEST_BASIC>
9.199619390529065

> <JCHEM_POLAR_SURFACE_AREA>
156.1

> <JCHEM_REFRACTIVITY>
50.47240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
threonine-aspartic ester

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Threonine-Aspartic Ester

$$$$


definition_checksum: 6fcb3e0593ddfaefafbba55e4cf83422
format: sdf
definition:
  Mrv0541 02231215452D          

 16 16  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   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
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  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
 10 11  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
  9 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01818

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=HHRMGTRTCHNCRO-XKTQNOIPSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54714443060114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
260.020202672

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O9S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-4.729415807583714

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MASS>
260.219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.300440238027804

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9980021667040395

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98112808794708

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
45.9152

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O3-sulfonylgalactose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01818

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O3-Sulfonylgalactose

$$$$


definition_checksum: 3b21deddc32713197f54a904b1980990
format: sdf
definition:
  Mrv0541 02231215452D          

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

> <DATABASE_ID>
DB01819

> <SMILES>
OC(=O)C(=C)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.570834398182194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.982374404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(phosphonooxy)prop-2-enoic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-0.6395755343333333

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
168.042

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5517999477775644

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7594134980317975

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
30.131700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoenolpyruvate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01819

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoenolpyruvate

$$$$


definition_checksum: 71ff835b6f58ac512501e5d1a048d93b
format: sdf
definition:
  Mrv0541 02231215452D          

 39 41  0  0  1  0            999 V2000
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  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
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    4.0388    0.0000 O   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 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
    0.0000    6.6000    0.0000 C   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
    1.4289    6.6000    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
    2.2136    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  9 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01820

> <SMILES>
CCCCCNC(=O)[C@@H](CC1=CC=C(N(C(=O)C(O)=O)C2=CC=CC=C2C(O)=O)C2=C1C=CC=C2)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m1/s1

> <INCHI_KEY>
InChIKey=UESXELNYBIOROE-HSZRJFAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.976633231927636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
533.216200361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H31N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-carboxy-N-{4-[(2R)-2-acetamido-2-(pentylcarbamoyl)ethyl]naphthalen-1-yl}formamido)benzoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.448051481999999

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MASS>
533.5723

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5044703480028887

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.529003878986332

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4302735548605439

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
143.0114

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-carboxy-N-{4-[(2R)-2-acetamido-2-(pentylcarbamoyl)ethyl]naphthalen-1-yl}formamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Compound 12, N-Acetyl-4-[(Carboxycarbonyl)(2-Carboxyphenyl)Amino]-N-Pentyl-1-Napthylalaniamide

$$$$


definition_checksum: 1329bd4ea9138b5a318d04012e31269d
format: sdf
definition:
  Mrv0541 02231215452D          

 22 21  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 N   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
   14.5697    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  5  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
    8.8539    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    3.0493    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  1  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  1  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01821

> <SMILES>
NCC[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+]([O-])=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=KUZKVXUOMSVPOA-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.415698864379213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
318.176401232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-[(1R)-3-amino-1-carbamoylpropyl]-5-(1-nitrocarbamimidamido)pentanamide

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-3.874266566499771

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
318.3329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.245742626684839

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.147285992221894

> <JCHEM_PKA_STRONGEST_BASIC>
9.427820207810578

> <JCHEM_POLAR_SURFACE_AREA>
217.96

> <JCHEM_REFRACTIVITY>
88.09559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N-[(1R)-3-amino-1-carbamoylpropyl]-5-(1-nitrocarbamimidamido)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-N(Omega)-Nitroarginine-2,4-L-Diaminobutyric Amide

$$$$


definition_checksum: 82fb3f86e42bd27d27799eb0efec8c84
format: sdf
definition:
  Mrv0541 02231215452D          

  8  8  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 C   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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01822

> <SMILES>
O[C@H]1CSSC[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1

> <INCHI_KEY>
InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.196997221031605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
151.99657088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R)-1,2-dithiane-4,5-diol

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.5909905626666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MASS>
152.235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903570118541026

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476841094082925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.333359185344703

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
37.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithiane diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01822

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dithiane Diol

$$$$


definition_checksum: ef0b72281320adf21664f402239637d0
format: sdf
definition:
  Mrv0541 02231215452D          

 17 18  0  0  1  0            999 V2000
    2.5070   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    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
   -0.6674   -0.4849    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
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5105    1.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445    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
  5  4  1  1  0  0  0
  5  6  1  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01823

> <SMILES>
OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8-/m1/s1

> <INCHI_KEY>
InChIKey=QRXBDPYWCAAAAI-UXDJRKLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.360730731212033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
248.064450748

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.325497211666667

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MASS>
248.1901

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203125065407132

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.088800331289116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98087799664928

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
48.966

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01823

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-D-Glucopyranose Spirohydantoin

$$$$


definition_checksum: af53a346546de2068e32e28bec13d600
format: sdf
definition:
  Mrv0541 02231215452D          

 46 51  0  0  1  0            999 V2000
   -1.4087    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    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
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  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
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5983   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -4.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -5.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -5.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0272   -4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -5.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -5.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272   -7.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -7.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8279   -8.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -8.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -7.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   -7.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -4.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -5.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -5.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -4.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777   -3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.3325    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
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 14 13  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
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  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
 33 37  1  0  0  0  0
 17 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 17 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01824

> <SMILES>
N[C@@H](O)O[C@H]1CC2=CC=CC=C2C1[C@H]1CN[C@](C[C@@H](O)[C@@H](CC2=CC=CC=C2)NC(=O)O[C@@H]2CCOC2)(CC2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32?,34+,36+/m1/s1

> <INCHI_KEY>
InChIKey=BYWKHOXUUACYRY-CHRNOOLASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.04826738962426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
629.310100745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H43N3O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
3.9172196859999993

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
629.7425

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.9135721059138

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.402553462925741

> <JCHEM_PKA_STRONGEST_BASIC>
7.687913317188075

> <JCHEM_POLAR_SURFACE_AREA>
152.37

> <JCHEM_REFRACTIVITY>
171.92279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01824

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate

$$$$


name: MAQ
definition_checksum: 90ca1f70e197f68cd8d1199439964bf9
format: sdf
definition:
MAQ
  Mrv0541 02231215452D          

 13 14  0  0  0  0            999 V2000
   -1.2268    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    0.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    0.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166   -2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01825

> <SMILES>
CC1=CC=CC2=C1NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)

> <INCHI_KEY>
InChIKey=NLLZAHIPYDRNRQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.679112942947135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
175.074561925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-8-methyl-1,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.5280938243333333

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
175.1873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.000174198967313

> <JCHEM_PKA_STRONGEST_BASIC>
1.5472234720465694

> <JCHEM_POLAR_SURFACE_AREA>
67.47999999999999

> <JCHEM_REFRACTIVITY>
50.79650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-8-methyl-1H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-8-Methylquinazolin-4(3h)-One

$$$$


definition_checksum: 2651e3bb5707a8edb7bc4027c5bca337
format: sdf
definition:
  Mrv0541 02231215452D          

  6  5  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  5  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  3  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01826

> <SMILES>
CCCC[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3

> <INCHI_KEY>
InChIKey=FSBLVBBRXSCOKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.220776277928694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
83.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanobutane

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
-0.634509988542612

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
83.1317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.21638704055433

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
35.3852

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl isocyanide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01826

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Butyl Isocyanide

$$$$


name: BEK
definition_checksum: 54f9d3308e5bba544e944e57c9dbb975
format: sdf
definition:
BEK
  Mrv0541 02231215452D          

 15 15  0  0  0  0            999 V2000
    1.2982    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982    1.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    0.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.7944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    1.6806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308   -1.6194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.8556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01827

> <SMILES>
COC1=C(F)C(F)=C(C(N)=O)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)

> <INCHI_KEY>
InChIKey=JTXPTSGPUNTKSM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.800415559119926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.025641229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5F4NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,5,6-tetrafluoro-4-methoxybenzamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.23702259

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
223.1244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.491443475664267

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9511512143216874

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
42.4652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrafluoro-4-methoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,5,6-Tetrafluoro-4-Methoxy-Benzamide

$$$$


definition_checksum: 4e1f43144083c1d62a2016496349d1c6
format: sdf
definition:
  Mrv0541 02231215452D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01828

> <SMILES>
CN

> <INCHI_IDENTIFIER>
InChI=1S/CH5N/c1-2/h2H2,1H3

> <INCHI_KEY>
InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
3.856294926823219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
31.042199165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH5N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanamine

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.6254588653333333

> <ALOGPS_LOGS>
1.07

> <JCHEM_MASS>
31.0571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.08103885499396

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
9.918800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01828

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylamine

$$$$


definition_checksum: 4aaee3fe44244369ce00d07a52e198fc
format: sdf
definition:
  Mrv0541 02231215452D          

 47 49  0  0  1  0            999 V2000
  -14.3202    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5743    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8961    3.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1501    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0823    4.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4720    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7260    3.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0479    2.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3019    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2341    4.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6238    2.8540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6916    2.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1319    3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078    3.4413    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3554    2.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    4.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618    3.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    3.3238    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7535    2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    4.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    2.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595    3.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.7365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4027    3.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.3526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3728    1.6745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1003    0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.9118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8193    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.7306    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    2.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989    0.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    2.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    2.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    3.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    4.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928    4.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    3.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  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  6  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01829

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16+,20+/m0/s1

> <INCHI_KEY>
InChIKey=ILWZMFJBPIYQKW-KOESHRMJSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
63.76033529265038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
735.143137675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H36N7O16P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-6.864370396299686

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
735.4691

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
346.5599999999999

> <JCHEM_REFRACTIVITY>
155.01389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3S)-3-{[2-(ethylcarbamoyl)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>
DB01829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desulfo-Coenzyme A

$$$$


definition_checksum: 3766da6aa368081f8fb6ec9c81726654
format: sdf
definition:
  Mrv0541 02231215452D          

 45 48  0  0  1  0            999 V2000
    0.1681   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.6217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -1.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -5.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -6.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -8.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -9.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -9.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -8.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -5.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -6.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -4.6489    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 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
 10 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
  5 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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 31 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 24 42  1  0  0  0  0
 29 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01830

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@@H]1CCCCC2=CC(OCC3CCCCC3)=C(C=C12)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25+/m1/s1

> <INCHI_KEY>
InChIKey=SPSGYTWOIGAABK-RPBOFIJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
67.14044672127787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
665.226717571

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H41N3O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.5392000000000003

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
665.6082

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9927940160723017

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2694588122751025

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1244465790230844

> <JCHEM_POLAR_SURFACE_AREA>
225.57999999999998

> <JCHEM_REFRACTIVITY>
166.3378

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid

$$$$


name: 446202
definition_checksum: 7e7428c8752cd66ff75c1b91ff107043
format: sdf
definition:
446202
  Mrv0541 02231215452D          

 37 41  0  0  1  0            999 V2000
    6.9923    1.3623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -0.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    1.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4761    0.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    2.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4985    0.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -2.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -2.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -3.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    3.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973    2.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.3214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1183    0.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1160   -0.3470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9025    0.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5709    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    1.9930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5035    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137    1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7677    2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5883    2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4389    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  6  0  0  0
  5 21  1  0  0  0  0
  6 31  1  0  0  0  0
  9 31  2  0  0  0  0
 19 10  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 29  1  0  0  0  0
 13 25  1  0  0  0  0
 13 29  2  0  0  0  0
 14 25  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 27 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  2  0  0  0  0
 30 32  1  0  0  0  0
 30 34  2  0  0  0  0
 32 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01831

> <SMILES>
N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1

> <INCHI_KEY>
InChIKey=IFQVDHDRFCKAAW-SQIXAUHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.17290827511485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
533.142397291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24N7O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy}({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.7825869647700914

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
533.4311

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457105001390506

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.769276533769863

> <JCHEM_PKA_STRONGEST_BASIC>
6.924987651642561

> <JCHEM_POLAR_SURFACE_AREA>
233.95000000000002

> <JCHEM_REFRACTIVITY>
126.7791

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tryptophanyl-5'amp

$$$$


definition_checksum: 8da4dea785cbc17386eed0430bc4e9cf
format: sdf
definition:
  Mrv0541 02231215452D          

 11 10  0  0  1  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   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
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  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  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
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01832

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
InChIKey=MZTALSPOBPYJPG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.70227180186578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
180.01875991

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[hydroxy(methyl)phosphoryl]-3-oxobutanoic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-0.9920000000000002

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
180.0957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.312905697189597

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.852696682805988

> <JCHEM_PKA_STRONGEST_BASIC>
-7.765746224004349

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
36.8297

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[hydroxy(methyl)phosphoryl]-3-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01832

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[Hydroxy-[Methyl-Phosphinoyl]]-3-Oxo-Butanoic Acid

$$$$


definition_checksum: b5c7e5b648eb302fecdfa0f728d33710
format: sdf
definition:
  Mrv0541 02231215452D          

 12 11  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   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
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    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
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01833

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02315924148845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
176.09094027

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(carbamimidamidooxy)butanoic acid

> <ALOGPS_LOGP>
-3.86

> <JCHEM_LOGP>
-3.7018804133844996

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
176.1738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1032409501189444

> <JCHEM_PKA_STRONGEST_BASIC>
10.343629284146132

> <JCHEM_POLAR_SURFACE_AREA>
134.45000000000002

> <JCHEM_REFRACTIVITY>
61.2436

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(carbamimidamidooxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-2-Amino-4-(Guanidinooxy)Butyric Acid

$$$$


definition_checksum: 7af0e1e85dcf8f1d8a19be8e50f42ce4
format: sdf
definition:
  Mrv0541 02231215452D          

 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>
DB01834

> <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

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.2499523725145023

> <ALOGPS_LOGS>
-4.21

> <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

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <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>
DB01834

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 967b3c7ba524f70618903ff942b865cc
format: sdf
definition:
  Mrv0541 02231215452D          

 14 13  0  0  1  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
    2.9980    3.3809    0.0000 N   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  1  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    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
    7.9993    1.3184    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  1  0  0  0
  7  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  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01835

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=LTCJJIZTKXNFGK-RQJHMYQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.533269134533217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
205.122654976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16FN3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-3.073317494177167

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
205.2299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.542545845809422

> <JCHEM_PKA_STRONGEST_BASIC>
12.758990488617613

> <JCHEM_POLAR_SURFACE_AREA>
99.20000000000002

> <JCHEM_REFRACTIVITY>
59.615500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4r-Fluoro-N6-Ethanimidoyl-L-Lysine

$$$$


definition_checksum: 618c1a58a9a2398e93243e10449a13c1
format: sdf
definition:
  Mrv0541 02231215452D          

 34 38  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 Cl  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
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 15 20  1  0  0  0  0
 18 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
 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
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01836

> <SMILES>
ClC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2

> <INCHI_KEY>
InChIKey=ZLAKCKVFSRSENR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.64954084991702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
498.149239147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27ClN4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6-chloronaphthalene-2-sulfonyl)-4-{[1-(pyridin-4-yl)piperidin-4-yl]carbonyl}piperazine

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.854237673666667

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
499.025

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.721379640709133

> <JCHEM_POLAR_SURFACE_AREA>
73.82000000000001

> <JCHEM_REFRACTIVITY>
133.65349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-chloronaphthalene-2-sulfonyl)-4-{[1-(pyridin-4-yl)piperidin-4-yl]carbonyl}piperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone

$$$$


definition_checksum: e9c24512d28bd8cb3c34667f6605d846
format: sdf
definition:
  Mrv0541 02231215462D          

 10  9  0  0  1  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
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01837

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=VZXPDPZARILFQX-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.540883675743103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
147.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(acetyloxy)-2-aminopropanoic acid

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-3.4461460799416375

> <ALOGPS_LOGS>
0.07

> <JCHEM_MASS>
147.1293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8610845826775204

> <JCHEM_PKA_STRONGEST_BASIC>
8.603142088524868

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
31.192500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-acetylserine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Acetylserine

$$$$


name: FL8
definition_checksum: f4669e0f4ad5f1bd8f2e41f1499d7b22
format: sdf
definition:
FL8
  Mrv0541 02231215462D          

 22 24  0  0  0  0            999 V2000
   -1.7062   -2.5920    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.1170    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    1.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01838

> <SMILES>
CC1=C(OC2=CC=C(O)C=C2C1=O)C1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3

> <INCHI_KEY>
InChIKey=GKDYOXMZSXVKPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.723569645698014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
423.894584102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10Br2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.2933101953333335

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
426.056

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.127617586386346

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.006791707522955

> <JCHEM_PKA_STRONGEST_BASIC>
-5.354883059158857

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
90.53569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methylchromen-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone

$$$$


definition_checksum: 89040fd1e5a5036667c75de26c8cd84e
format: sdf
definition:
  Mrv0541 02231215462D          

  5  4  0  0  1  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 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
    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  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01839

> <SMILES>
CC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

> <INCHI_KEY>
InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240094317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.7921040560000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MASS>
76.0944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.996044021064442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470762978766011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584492517004216

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
18.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylene glycol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Propanediol

$$$$


definition_checksum: a696384a73894ddd70580ffdaa5eb091
format: sdf
definition:
  Mrv0541 02231215462D          

 15 14  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  2  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
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01840

> <SMILES>
OCC[C@@H](O)[C@H](O)[C@H](O)\C=C\P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=CZQSGBWQBMZTMQ-AEVYZNAZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.08069644241752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
242.055539346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.3590882866666667

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
242.1636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.568316598910423

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5372029916368546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411339123645516

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
51.53609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-en-1-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate

$$$$


definition_checksum: f61f356e1f3a2ba30c570bdc6b51da09
format: sdf
definition:
  Mrv0541 02231215462D          

 10 10  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    1.4289    0.8250    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
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01841

> <SMILES>
C[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=BJBURJZEESAQPG-JGWLITMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.692288219305276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,6R)-6-methyloxane-2,3,4-triol

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.1953345703333336

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
148.1571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.28583973185263

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.330228636425488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2520237828894922

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
33.282599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dideoxyglucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-Dideoxyglucose

$$$$


definition_checksum: d1cff9d940b0d156cb7b90f1982a26aa
format: sdf
definition:
  Mrv0541 02231215462D          

 31 33  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  2  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  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 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   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
   -0.2107    2.9991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    3.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    2.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    2.7442    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  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 24 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01842

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6+,7-,10+/m0/s1

> <INCHI_KEY>
InChIKey=GBBWIZKLHXYJOA-PERBPWGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71462875141734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
506.995745159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O13P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-6.234025246997934

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
507.181

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7594674481581993

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8160238745413477

> <JCHEM_PKA_STRONGEST_BASIC>
4.94339477612107

> <JCHEM_POLAR_SURFACE_AREA>
279.13

> <JCHEM_REFRACTIVITY>
95.81429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Phosphate-Adenosine-5'-Diphosphate

$$$$


definition_checksum: 43697ead34b8140108c56b1b50080f19
format: sdf
definition:
  Mrv0541 02231215462D          

 18 19  0  0  1  0            999 V2000
   -0.6674   -0.4849    0.0000 N   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
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 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
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01843

> <SMILES>
NN1C(=O)N[C@]2(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4+,5-,8-/m1/s1

> <INCHI_KEY>
InChIKey=KLJXQBRQPPSXPZ-UXDJRKLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.800257386178657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
263.075349785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-3.621972904666667

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
263.2047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203617680621333

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62746438890398

> <JCHEM_PKA_STRONGEST_BASIC>
1.849824269626199

> <JCHEM_POLAR_SURFACE_AREA>
165.57999999999998

> <JCHEM_REFRACTIVITY>
53.45009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,7R,8S,9S,10R)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01843

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-8,9,10-Trihydroxy-7-Hydroxymethyl-6-Oxa-1,3-Diaza-Spiro[4.5]Decane-2,4-Dione

$$$$


definition_checksum: e1f753b228e61102f5394e2eb78875ed
format: sdf
definition:
  Mrv0541 02231215462D          

  5  4  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01844

> <SMILES>
CN(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3

> <INCHI_KEY>
InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.685931294003053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
73.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylformamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.6316349046666669

> <ALOGPS_LOGS>
1.00

> <JCHEM_MASS>
73.0938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6464178606950223

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
19.768800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylformamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dimethylformamide

$$$$


definition_checksum: 4a4996e42665277574857b4c7b5ef8d7
format: sdf
definition:
  Mrv0541 02231215462D          

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

> <DATABASE_ID>
DB01845

> <SMILES>
CCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

> <INCHI_KEY>
InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00307217855222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
134.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylbenzene

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.820373200333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
134.2182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.90220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butylbenzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Butylbenzene

$$$$


definition_checksum: 6221038d5f38662cd049cf0deb8f0a80
format: sdf
definition:
  Mrv0541 02231215462D          

 49 51  0  0  1  0            999 V2000
    0.7642    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.3160    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3792   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.3160    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6331   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    0.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1177    0.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.0060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2573    1.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5928    2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    1.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8372    2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    1.8461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4902    0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959    1.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9027    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478   -0.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0068   -1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0687   -0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0662    1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.7285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    1.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01846

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16-,20+/m0/s1

> <INCHI_KEY>
InChIKey=HWMGJMKHOJKGLQ-VPHNIEJBSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
68.16223398934045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
783.110122987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H36N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-7.195702368966352

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
783.534

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
366.7899999999999

> <JCHEM_REFRACTIVITY>
164.51710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxidized Coenzyme A

$$$$


definition_checksum: 72683ce5d77b8721ab28bda4ac417f6f
format: sdf
definition:
  Mrv0541 02231215462D          

 11 10  0  0  1  0            999 V2000
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    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
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01847

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=JDXMIYHOSFNZKO-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.573900487260234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
160.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(carbamoylamino)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.2059150239999998

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
160.1711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.249284152973605

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.01899833180199

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9778990916798067

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
37.613400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamyl-D-valine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01847

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Carbamyl-D-Valine

$$$$


definition_checksum: d5d4e08b0c8d0c10ecbba0f3a73a8ccb
format: sdf
definition:
  Mrv0541 02231215462D          

 14 13  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 Ca  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
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    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  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  RAD  1   8   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01848

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O7.Ca/c7-3(8)1-2(5(10)11)4(9)6(12)13;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);/q-1;+1/t2-,4+;/m0./s1

> <INCHI_KEY>
InChIKey=ZJKBMQLDNVJREQ-LEJBHHMKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10933791679032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
230.981768733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7CaO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S)-1,2,3-tricarboxypropoxy]calcio

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-1.1223

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
231.194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.286313328294083

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.722596323623395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2802329679163975

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
34.50170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S)-1,2,3-tricarboxypropoxy]calcio

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isocitrate Calcium Complex

$$$$


definition_checksum: 04205730481b48c7cfb4b63ac2e2997c
format: sdf
definition:
  Mrv0541 02231215462D          

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

> <DATABASE_ID>
DB01849

> <SMILES>
O=C1CCNC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)

> <INCHI_KEY>
InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.134249024338498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
114.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diazinane-2,4-dione

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.2132077313333332

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
114.1026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.0035682438329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726846896036472

> <JCHEM_PKA_STRONGEST_BASIC>
-7.628772459765097

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
25.745500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydrouracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dihydrouracil

$$$$


definition_checksum: b143caa4478cbcaa24ce8e5a32183c46
format: sdf
definition:
  Mrv0541 02231215462D          

 24 24  0  0  1  0            999 V2000
   -1.4289    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
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
   -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 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  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  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01850

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16+,18-,19-/m1/s1

> <INCHI_KEY>
InChIKey=HJVCHYDYCYBBQX-KMEQPPCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.9155580423267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4064528216177834

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
331.4492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007927306128151

> <JCHEM_PKA_STRONGEST_BASIC>
10.009518149716884

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
99.17460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01850

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid

$$$$


name: TBA
definition_checksum: 320dadb878d07f50124c32eea5bb846c
format: sdf
definition:
TBA
  Mrv0541 02231215462D          

 17 16  0  0  0  0            999 V2000
    1.2390   -0.3222    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9690    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01851

> <SMILES>
CCCC[N+](CCCC)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=DZLFLBLQUQXARW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.5976989264652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
242.284775157

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H36N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetrabutylazanium

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
1.323428907861588

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MASS>
242.4637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
91.3961

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabutylammonium ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrabutylammonium Ion

$$$$


name: KMP
definition_checksum: f4cf8f0e05855fcc4984d8885a6c568c
format: sdf
definition:
KMP
  Mrv0541 02231215462D          

 21 23  0  0  0  0            999 V2000
   -2.4633   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    0.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    1.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -2.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01852

> <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <INCHI_KEY>
InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.594716193157304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
286.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.4598647856666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
286.2363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.89257195245359

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441140431756837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9216266505038364

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
74.8813

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempherol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01852

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kaempherol

$$$$


definition_checksum: efb1ea1d41d1d0b95608a4d97f1a2834
format: sdf
definition:
  Mrv0541 02231215462D          

 66 74  0  0  1  0            999 V2000
  -17.0580   -8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2733   -9.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6602   -8.6573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7465   -7.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.4609   -7.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9928   -7.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6383   -6.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0040   -5.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8325   -5.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3845   -4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1296   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1915   -4.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0120   -5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5995   -4.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6764   -5.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6645   -6.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1369   -6.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3299   -6.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7168   -6.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2437   -7.8030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5292   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8148   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1003   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1003   -9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -7.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6714   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -8.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3845   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -8.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4734   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9974   -8.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5494   -7.5255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -13.0502   -7.7860    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
  -13.2895   -6.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9210   -9.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4146   -9.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3257   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8533   -8.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4408   -8.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -12.9385  -10.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2037  -11.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1506  -10.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3694  -10.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1247  -11.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8757   -9.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0508   -9.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6477  -10.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6290   -9.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -9.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3519   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1398   -9.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  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  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  2  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 49  1  0  0  0  0
 15 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  2  0  0  0  0
  6 54  1  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  6  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 60 65  1  0  0  0  0
 46 65  1  0  0  0  0
 65 66  2  0  0  0  0
 50 66  1  0  0  0  0
 57 66  1  0  0  0  0
M  CHG  2  47   1  54   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01853

> <SMILES>
CC[C@H]1[C@H](C)C2=CC3=C(C(C)=O)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg]5([N+]2=C1C=C1C(C)=C2C(=O)[C@@H](C(=O)OC)C6=C2N51)N34

> <INCHI_IDENTIFIER>
InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b33-25+;/t31-,32-,34+,35+,39+,40+,51+;/m1./s1

> <INCHI_KEY>
InChIKey=ZSERVQBSOBTXFV-DHHJBRQQSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
110.76889115682744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
910.545878018

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C55H74MgN4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,12S,13S,22S,23S)-17-acetyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),14,16,18,20,24-nonaene-25,26-bis(ylium)

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.7790516170565107

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MASS>
911.504

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.77961433690096

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.185712393014658

> <JCHEM_PKA_STRONGEST_BASIC>
-6.711199817024214

> <JCHEM_POLAR_SURFACE_AREA>
104.36

> <JCHEM_REFRACTIVITY>
266.3638000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bacteriochlorophyll A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bacteriochlorophyll A

$$$$


definition_checksum: f50be286f609979406f7eb4c2d2b652a
format: sdf
definition:
  Mrv0541 02231215462D          

 10 10  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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 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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01854

> <SMILES>
NC(=O)C1=CN=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)

> <INCHI_KEY>
InChIKey=YOQRXZIMSKLRCY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.105737157756447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
199.958525439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5BrN2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromopyridine-3-carboxamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.3749663086666667

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
201.021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06914367435143

> <JCHEM_PKA_STRONGEST_BASIC>
1.9662824129907617

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
40.6023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromonicotinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01854

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromonicotinamide

$$$$


definition_checksum: cbd7548078d33f0470d0f136282e6b0a
format: sdf
definition:
  Mrv0541 02231215462D          

 12 12  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01855

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=PGYJBAGGGAUHGV-JKUQZMGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.667947106404227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
174.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.775980430793287

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MASS>
174.1977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.478474338183439

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.105669161422548

> <JCHEM_PKA_STRONGEST_BASIC>
7.434980318425636

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
41.8729

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5R)-5-[hydroxy(methyl)amino]-3-methylpyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(Hydroxy-Methyl-Amino)-3-Methyl-Pyrrolidine-2-Carboxylic Acid

$$$$


definition_checksum: 585ef2953f37cf35c906833b6756b8a4
format: sdf
definition:
  Mrv0541 02231215462D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 O   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
    3.7125    1.3184    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01856

> <SMILES>
OC(=O)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.30976595327342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanedioic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.9352230276666667

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
160.1678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.8101291244285145

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.045044284282043

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
37.339999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01856

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pimelic Acid

$$$$


definition_checksum: fca8e198304362f13179ae2f032d2d02
format: sdf
definition:
  Mrv0541 02231215462D          

 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  0  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 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
  7  9  1  0  0  0  0
  7 10  2  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>
DB01857

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=IXZNKTPIYKDIGG-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.078641738961316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
213.003838127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.3837395653758744

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MASS>
213.0826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8897087794076208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0828169497682953

> <JCHEM_PKA_STRONGEST_BASIC>
8.603119032975972

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
37.692400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoaspartate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoaspartate

$$$$


name: FSP
definition_checksum: c08110dab8c4220f2d8d2ad829ab8d86
format: sdf
definition:
FSP
  Mrv0541 02231215462D          

 33 35  0  0  0  0            999 V2000
    2.7401   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -0.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5967    0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    3.7928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -1.1840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -0.4840    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  6  0  0  0
  5 31  1  0  0  0  0
  5 33  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  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
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01858

> <SMILES>
[H][C@@](CCCC)(NC(=O)OCC1(CC2=CC=C(F)C=C2)CCC1)C(=O)C(=O)NC1=CC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=QTPYRNAKLBXKNP-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.27953873225522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
444.217283641

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29FN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
4.712304077666667

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
444.4992

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.480358956542744

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.904178400061973

> <JCHEM_PKA_STRONGEST_BASIC>
1.8636714110054444

> <JCHEM_POLAR_SURFACE_AREA>
113.17999999999998

> <JCHEM_REFRACTIVITY>
117.70819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(2H-pyrazol-3-yl)carbamoyl]hexan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01858

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate

$$$$


definition_checksum: 05b5ace56ee0b09cce9362d009e66bf5
format: sdf
definition:
  Mrv0541 02231215472D          

 37 38  0  0  1  0            999 V2000
    0.0867  -10.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992  -10.2801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9117   -9.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298  -10.2801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136  -10.6926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2136  -11.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570  -10.2801    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.7695  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860  -10.2801    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.3735  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294  -10.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6831  -10.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351  -10.9701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8226  -11.6846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1582  -12.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156  -11.5130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4025  -12.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556  -10.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116  -10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966  -10.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170  -10.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610  -11.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405  -11.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050  -12.3050    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
  2  5  1  6  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
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  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
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01859

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11+,12+,14+/m0/s1

> <INCHI_KEY>
InChIKey=HTJXTKBIUVFUAR-GSNOWDBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
48.8451297357917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
601.047505957

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26N3O17P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S)-4-({[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,3-dihydroxy-2-methylbutan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-5.243764273047991

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
601.2874

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9456597534144926

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0739928121227509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5919708651976666

> <JCHEM_POLAR_SURFACE_AREA>
317.88999999999993

> <JCHEM_REFRACTIVITY>
114.5013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S)-4-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,3-dihydroxy-2-methylbutan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 2-Phosphate

$$$$


definition_checksum: 49bdcd35157f3c6d4039a1ed62819ee5
format: sdf
definition:
  Mrv0541 02231215472D          

 30 32  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  1  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  2  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  2  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  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  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
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01860

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m0/s1

> <INCHI_KEY>
InChIKey=NLIHPCYXRYQPSD-VGIXGZPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
37.537626033699425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
491.000830537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O12P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-5.519811523137493

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
491.1816

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3144109178817063

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8993569650858415

> <JCHEM_PKA_STRONGEST_BASIC>
4.996211418668796

> <JCHEM_POLAR_SURFACE_AREA>
258.9

> <JCHEM_REFRACTIVITY>
94.7172

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cordycepin Triphosphate

$$$$


definition_checksum: 0fad00b20f50b79ff72093913c896ff5
format: sdf
definition:
  Mrv0541 02231215472D          

 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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  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>
DB01861

> <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]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=HSCJRCZFDFQWRP-LJMZODOWSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
46.80697427766876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
566.055020376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24N2O17P2

> <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,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
566.3018

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563251336694855

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894

> <JCHEM_POLAR_SURFACE_AREA>
291.53999999999996

> <JCHEM_REFRACTIVITY>
106.4558

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+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,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucose-Uridine-C1,5'-Diphosphate

$$$$


definition_checksum: 6e613bfa9c0b8bac3e4960675285c921
format: sdf
definition:
  Mrv0541 02231215472D          

 15 15  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  6  0  0  0
  8  9  1  0  0  0  0
  7 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
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01862

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

> <INCHI_KEY>
InChIKey=BPHPUYQFMNQIOC-ZEBDFXRSSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.407044814209943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
238.087494376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.012594453

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MASS>
238.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.36209914952455

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.480838630779957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797530145636086

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
56.0606

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(Isopropylthio)-Beta-Galactopyranside

$$$$


definition_checksum: 97cfaaa763edfbe09e25eb65d1949baf
format: sdf
definition:
  Mrv0541 02231215472D          

 28 28  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 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
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -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  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 P   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
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    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    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01863

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=CIPFCGZLFXVXBG-ZIQZFLOESA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89379831494998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
499.928709756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16O18P4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3R,4R,5R,6R)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-4.2762737773333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
500.0755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
0.7848026366757583

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.327036362811262

> <JCHEM_POLAR_SURFACE_AREA>
307.49999999999994

> <JCHEM_REFRACTIVITY>
79.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3R,4R,5R,6R)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01863

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inositol 1,3,4,5-Tetrakisphosphate

$$$$


