# compounds

definition_checksum: 0bccfef648aa2a2fe5add5b7e7f42dc9
format: sdf
definition:
  Mrv0541 02231217362D          

 12 11  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    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 P   0  0  1  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
    6.1579    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  6  0  0  0
  7  9  2  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04321

> <SMILES>
CCCCCC[P@@](O)(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

> <INCHI_KEY>
InChIKey=XPLOQMVUXWZLET-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.019468427139046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.107180986

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H19O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethoxy(hexyl)phosphinic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8202787010000008

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
194.2084

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9330729258917851

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.60830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxy(hexyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04321

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hexylphosphonate Ethyl Ester

$$$$


definition_checksum: c29b29a39111299df2f1227136d150b4
format: sdf
definition:
  Mrv0541 02231217362D          

 32 34  0  0  1  0            999 V2000
  -12.1460   -0.4125    0.0000 N   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
  -10.7171    2.0625    0.0000 O   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
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  1  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
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    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  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    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
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   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
   -9.2881   -0.4125    0.0000 N   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 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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04322

> <SMILES>
NC1=NC(O)=C2C[C@@H](CCC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m1/s1

> <INCHI_KEY>
InChIKey=ZUQBAQVRAURMCL-IUODEOHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.65577525174284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
443.180483557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N5O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(4-{2-[(6R)-2-amino-4-hydroxy-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.4368574263139047

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
443.4531

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.168228608368201

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4720259930277932

> <JCHEM_PKA_STRONGEST_BASIC>
2.8284697350709673

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
117.19359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4-{2-[(6R)-2-amino-4-hydroxy-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04322

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LY249543

$$$$


definition_checksum: eb102878636cce201b30e92e7f654cb0
format: sdf
definition:
  Mrv0541 02231217362D          

 17 17  0  0  1  0            999 V2000
   -0.7066    1.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788   -1.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5939   -2.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -1.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  6  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
  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>
DB04323

> <SMILES>
N[C@@H](CS[C@@H]1C[C@@H](ON1)[C@@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=YLODKYYPRFTBNK-SLPGGIOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.83291243904428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
265.073241295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15N3O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.10

> <JCHEM_LOGP>
-5.989116332360105

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
265.287

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.873050117823527

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1344722632225972

> <JCHEM_PKA_STRONGEST_BASIC>
9.294315206250868

> <JCHEM_POLAR_SURFACE_AREA>
147.89999999999998

> <JCHEM_REFRACTIVITY>
68.47540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid

$$$$


name: OVA
definition_checksum: fa8b6b97dc5f73da5afb2802ec87f54f
format: sdf
definition:
OVA
  Mrv0541 02231217362D          

 23 24  0  0  0  0            999 V2000
   -1.6475    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0294    0.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8464    0.6120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1554    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.0331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0151   -0.7476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7296   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  9  4  1  6  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 15  1  0  0  0  0
 10 11  1  1  0  0  0
 10 15  1  0  0  0  0
 10 23  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04324

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1

> <INCHI_KEY>
InChIKey=UOXVFQCRPDLSFN-DGXTUMSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.201452343715744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
298.178023942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1463106669999992

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
298.3746

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.374600464594906

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.58761699962951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3785157078441976

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
78.6679

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ovalicin

$$$$


definition_checksum: 9ef27811b3851d4b2c70cefc08f2adf8
format: sdf
definition:
  Mrv0541 02231217362D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  3  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  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  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04325

> <SMILES>
[NH3+]CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1

> <INCHI_KEY>
InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.689745972356405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.096974389

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C8H12N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethan-1-aminium

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
1.3876754570000003

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
122.1876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.791742642861854

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
50.579200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenylethylamine

$$$$


definition_checksum: 4317fc735cca7ebee7e6c7fd83b106c3
format: sdf
definition:
  Mrv0541 02231217362D          

 10  9  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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>
DB04326

> <SMILES>
OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)

> <INCHI_KEY>
InChIKey=GNGACRATGGDKBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.641516377396004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
169.998024468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxy-2-oxopropoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.6517823150000002

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MASS>
170.0578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.220373471836065

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1902795898513006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3227461112640855

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
30.472099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Dihydroxyacetonephosphate

$$$$


definition_checksum: cac6d1e020599af3994e73b2abddc7c1
format: sdf
definition:
  Mrv0541 02231217362D          

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

> <DATABASE_ID>
DB04327

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

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

> <INCHI_KEY>
InChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.02891293728835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
748.585630149

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C41H83NO8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
12.229190019136755

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
749.0734

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
136.00000000000003

> <JCHEM_REFRACTIVITY>
220.7007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04327

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphatidylethanolamine

$$$$


definition_checksum: 1d034df0f06eb21b3a2688c282796346
format: sdf
definition:
  Mrv0541 02231217362D          

 16 16  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 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  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    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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
  6 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
  4 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>
DB04328

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=QYOJSKGCWNAKGW-HCWXCVPCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.465585209167436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
254.01915384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-1.7636401083333335

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
254.1312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.1018283495734575

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3157644234401227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.225778459939349

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
49.833200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
shikimate-3-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Shikimate-3-Phosphate

$$$$


definition_checksum: a74b90208613faa1c9fce9c497ef06f8
format: sdf
definition:
  Mrv0541 02231217362D          

 10 11  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04329

> <SMILES>
C1=CC=C2C=NC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

> <INCHI_KEY>
InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.85036560759372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
129.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isoquinoline

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.7450501456666665

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
129.1586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.262251802823965

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
40.351299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoquinoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isoquinoline

$$$$


definition_checksum: 77b96222c9deac5a4db9f56dd0374a6e
format: sdf
definition:
  Mrv0541 02231217362D          

 41 46  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1834    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9680    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1834   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9285   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -0.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915   -1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435   -1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3284   -2.5016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435   -3.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0589   -2.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378    2.7647    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    1.1237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -0.9224    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
  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
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 10 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  2  0  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04330

> <SMILES>
CC1=CC=C2C(=O)[C@]3(O[C@@H]([C@H]([C@@H]3C(O)=O)C(=O)NC3=CC=C(C=C3)C3=CSN=N3)C3=CC=C(Cl)C(Cl)=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23+,24+,29-/m0/s1

> <INCHI_KEY>
InChIKey=KNRVCCXHLSHTFW-SEAFADMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
60.25276381796692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
607.037161459

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H19Cl2N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3'S,4'S,5'S)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1,3-dihydrospiro[indene-2,2'-oxolane]-3'-carboxylic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.933008536666668

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MASS>
608.449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.439999588175201

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920479604552988

> <JCHEM_PKA_STRONGEST_BASIC>
-0.45257243297722105

> <JCHEM_POLAR_SURFACE_AREA>
135.55

> <JCHEM_REFRACTIVITY>
152.60399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3'S,4'S,5'S)-5'-(3,4-dichlorophenyl)-6-methyl-1,3-dioxo-4'-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}spiro[indene-2,2'-oxolane]-3'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bilh 434

$$$$


name: NAT
definition_checksum: 7e8b7a7b1813468d5558d0e1579bc544
format: sdf
definition:
NAT
  Mrv0541 02231217362D          

 21 22  0  0  0  0            999 V2000
   -1.4123    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.0413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0167    1.8663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.8663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -1.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    3.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  6  0  0  0
  3  4  2  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  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04331

> <SMILES>
[H][C@]1(NC(=S)NC(C)=C1C(=O)OCC)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=LOBCDGHHHHGHFA-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.170655858882505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
292.088163078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.8266066176666673

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
292.353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.895194832782778

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.374902778119752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9999545798979903

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
81.4057

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monastrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monastrol

$$$$


definition_checksum: 43cf1cd7aae0f88171993eac3c013428
format: sdf
definition:
  Mrv0541 02231217362D          

 14 13  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04332

> <SMILES>
COCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3

> <INCHI_KEY>
InChIKey=ZNYRFEPBTVGZDN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.95901952715466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.13107375

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H20O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8,11-tetraoxatridecan-13-ol

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.7064791019999996

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MASS>
208.2521

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
52.435300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,8,11-tetraoxatridecan-13-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04332

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol

$$$$


definition_checksum: 0020254fc6d7ebb7162e65452896529c
format: sdf
definition:
  Mrv0541 02231217362D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    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
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04333

> <SMILES>
NCCCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2

> <INCHI_KEY>
InChIKey=PWGJDPKCLMLPJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.35465294000841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
144.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H20N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane-1,8-diamine

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.9331543960000004

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
144.2578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.50652737022481

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
45.7826

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octamethylenediamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04333

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Octamethylenediamine

$$$$


definition_checksum: 0ef559a86082d3de03f303be18436f2d
format: sdf
definition:
  Mrv0541 02231217362D          

 15 15  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 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
    0.7145   -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  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04334

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=AGMJSPIGDFKRRO-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.037614015575656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
211.048072403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.7704587863998564

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
211.1715

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.355826118439834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.730285383532003

> <JCHEM_PKA_STRONGEST_BASIC>
9.038009875807738

> <JCHEM_POLAR_SURFACE_AREA>
117.69000000000003

> <JCHEM_REFRACTIVITY>
51.370400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxydopa quinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04334

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-hydroxydopa quinone

> <SYNONYMS>
Topa quinone

$$$$


name: GP6
definition_checksum: e95bff82696c568fcbfdd84477578d08
format: sdf
definition:
GP6
  Mrv0541 02231217372D          

 20 21  0  0  0  0            999 V2000
   -0.0188    3.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    3.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    2.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -1.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -3.2546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04336

> <SMILES>
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)

> <INCHI_KEY>
InChIKey=HQWKMDKTTCPCMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.25731917452734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
288.077788765

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13ClN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.0265112445512248

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
288.732

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.952169114127074

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756551665097103

> <JCHEM_PKA_STRONGEST_BASIC>
11.135414650640739

> <JCHEM_POLAR_SURFACE_AREA>
91

> <JCHEM_REFRACTIVITY>
92.5301

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04336

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea

$$$$


definition_checksum: 544a3c902dfd65e183f7687c6a360c4f
format: sdf
definition:
  Mrv0541 02231217372D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04337

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N/c1-3-2/h1H3

> <INCHI_KEY>
InChIKey=ZRKSVHFXTRFQFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.373547116825262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
41.026549101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanomethane

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-1.9584090032092791

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
41.0519

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.35295978696274

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
21.5116

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isocyanide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl Isocyanide

$$$$


name: SB4
definition_checksum: f112c3b136ad8d7ca046b92afe32ac45
format: sdf
definition:
SB4
  Mrv0541 02231217372D          

 25 28  0  0  0  0            999 V2000
    0.2973    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    2.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -3.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   -3.7503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    0.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -1.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 24  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
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04338

> <SMILES>
NC1=NC=CC(=N1)C1=C(N=CN1C1CCNCC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)

> <INCHI_KEY>
InChIKey=VSPFURGQAYMVAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.033209477772175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.165522843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19FN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.777414191666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
338.3821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.378747239817688

> <JCHEM_PKA_STRONGEST_BASIC>
10.127397587489822

> <JCHEM_POLAR_SURFACE_AREA>
81.64999999999999

> <JCHEM_REFRACTIVITY>
94.99889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-fluorophenyl)-3-(piperidin-4-yl)imidazol-4-yl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SB220025

$$$$


definition_checksum: 296d408e9cb86069bc392ebd77738216
format: sdf
definition:
  Mrv0541 02231217372D          

 11 10  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  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>
DB04339

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=GBFLZEXEOZUWRN-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.69360801434916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
179.025228471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO4S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-3.2974090328132886

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
179.194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.05264718605501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8428031112426706

> <JCHEM_PKA_STRONGEST_BASIC>
9.14390391869584

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
39.1068

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxymethylenecysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04339

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxymethylenecysteine

> <BRANDS>
Actithiol; Lisomucil; Muciclar; Mucodyne; Mucolex; Rhinathiol; Transbronchin

$$$$


definition_checksum: 7629775b219678bc1a937d99ce626622
format: sdf
definition:
  Mrv0541 02231217372D          

 13 13  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   0  5  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 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
    0.0000    2.4750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  2  0  0  0  0
M  CHG  2   1  -1  12  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04340

> <SMILES>
[O-]C(=O)C1=CC=CC=C1OP([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)/p-2

> <INCHI_KEY>
InChIKey=BTPFLIXGJHTRNG-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.773420062436937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.987459782

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C7H5O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(phosphinatooxy)benzoate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.4756999999999999

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
200.0854

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5712106840038578

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0212522447279775

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
53.80360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(phosphinatooxy)benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(Dioxidophosphino)Oxy]Benzoate

$$$$


definition_checksum: 6cfcd4d70d932c9ae5c341f04f5fb85c
format: sdf
definition:
  Mrv0541 02231217372D          

 28 28  0  0  1  0            999 V2000
   -0.2362    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5864    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    3.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    5.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    5.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0168    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    6.2168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    8.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    8.8673    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.2546    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
   -3.4767    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
  8 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
 23 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04341

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=CC(I)=C1)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=AHWSFXKKIDTZBI-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.68288401018545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
523.027399561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22IN3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(3-iodophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-1.9579994943019448

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
523.343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.638731285473345

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8071082450906268

> <JCHEM_PKA_STRONGEST_BASIC>
9.309621125336038

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
111.79019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(3-iodophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(3-Iodobenzyl)Glutathione

$$$$


definition_checksum: 1f741f579ea1f626c27aade2c1003035
format: sdf
definition:
  Mrv0541 02231217372D          

 36 39  0  0  1  0            999 V2000
   -0.3720   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8655    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.9115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5635    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    3.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4049    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.9760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  2  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  1  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04342

> <SMILES>
CO[C@]1(NC(=O)[C@H](C(O)=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1

> <INCHI_KEY>
InChIKey=JWCSIUVGFCSJCK-LIUKBUMOSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.47334443207782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
520.101246958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N6O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.17177606533333378

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
520.473

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.609773702810679

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.920229064272796

> <JCHEM_PKA_STRONGEST_BASIC>
-1.726416469001796

> <JCHEM_POLAR_SURFACE_AREA>
206.29999999999998

> <JCHEM_REFRACTIVITY>
133.70410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

$$$$


definition_checksum: 719ae22339ac60c965ad14a8bb4e529d
format: sdf
definition:
  Mrv0541 02231217372D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    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   -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  2  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>
DB04343

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)

> <INCHI_KEY>
InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.350371249099962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
74.00039393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxoacetic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.13367503833333333

> <ALOGPS_LOGS>
0.48

> <JCHEM_MASS>
74.0355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.605312628420254

> <JCHEM_PKA_STRONGEST_BASIC>
-9.240766856996258

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
13.5

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyoxalate, glyoxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04343

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glyoxalate, Glyoxylate

$$$$


name: LUM
definition_checksum: e26eaea97c4b5b65f23c8e04ace00247
format: sdf
definition:
LUM
  Mrv0541 02231217372D          

 18 20  0  0  0  0            999 V2000
    2.1222    0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -0.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -0.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  8  2  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  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
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04345

> <SMILES>
CC1=CC2=NC3=C(N=C2C=C1C)C(=O)NC(=O)N3

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

> <INCHI_KEY>
InChIKey=ZJTJUVIJVLLGSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.36880291931815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.080375584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethyl-1H,2H,3H,4H-benzo[g]pteridine-2,4-dione

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
2.7299307660000003

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
242.2334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.543640307840278

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.851282481391934

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1542010136333284

> <JCHEM_POLAR_SURFACE_AREA>
83.98

> <JCHEM_REFRACTIVITY>
65.1924

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethylalloxazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04345

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-dimethylalloxazine

> <SYNONYMS>
7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione; lumichrome

$$$$


definition_checksum: 307e40d8b2218086d3aad71ac0b5c4ea
format: sdf
definition:
  Mrv0541 02231217372D          

 10 10  0  0  1  0            999 V2000
    1.9889    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6477    1.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    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  1  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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04346

> <SMILES>
C[C@]1(O)OC[C@@H](O)C1(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m1/s1

> <INCHI_KEY>
InChIKey=BVIYGXUQVXBHQS-DMTCNVIQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.3401670511905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-methyloxolane-2,3,3,4-tetrol

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.6134906500000001

> <ALOGPS_LOGS>
0.71

> <JCHEM_MASS>
150.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.86859835924774

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.158563777105503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.971174517344722

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
30.487499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-methyloxolane-2,3,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran

$$$$


definition_checksum: a2c140254fc8f10666e0fd66038a0a32
format: sdf
definition:
  Mrv0541 02231217372D          

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

> <DATABASE_ID>
DB04347

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=YVYKOQWMJZXRRM-PUFIMZNGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.708543479190268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
174.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R)-3,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-1.4483267263333335

> <ALOGPS_LOGS>
0.02

> <JCHEM_MASS>
174.1513

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.329215919138071

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.942096544468197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.224770044961123

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.73180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-dehydroshikimate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Dehydroshikimate

$$$$


definition_checksum: 0dc7def200bc5adad4672495c5ae1054
format: sdf
definition:
  Mrv0541 02231217372D          

 35 38  0  0  1  0            999 V2000
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313   -2.2311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4188   -2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7057   -3.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6589   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 14  2  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 18 30  1  6  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04348

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17+,18+,19+,20+,21-,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
InChIKey=WBWWGRHZICKQGZ-GIHLXUJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.38649086097045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
515.291673489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H45NO7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14S,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.5334110425978472

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
515.703

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140115227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0602117736208072

> <JCHEM_PKA_STRONGEST_BASIC>
0.2799648910129974

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.19449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
taurocholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04348

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Taurocholic Acid

$$$$


definition_checksum: 8936cba8072b0b7039a40f70d50ed03e
format: sdf
definition:
  Mrv0541 02231217372D          

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

> <DATABASE_ID>
DB04349

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

> <INCHI_KEY>
InChIKey=DNIAPMSPPWPWGF-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240779769

> <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>
(2S)-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>
(S)-propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-1,2-Propanediol

$$$$


definition_checksum: c2e1d8078c991744dc2b0a48068ff5e3
format: sdf
definition:
  Mrv0541 02231217372D          

 48 51  0  0  1  0            999 V2000
    5.1186   -6.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -5.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -4.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -5.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675   -3.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568   -2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -1.2284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3079   -2.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966   -2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971   -3.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8374   -1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   -0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    0.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.9096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2953   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    0.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    0.6015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9716    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.2356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5651    1.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    1.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890    0.4215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4543    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    0.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8311   -1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    0.1263    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
  7  8  1  0  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  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  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
 19 21  2  0  0  0  0
 15 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  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
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 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  1  0  0  0  0
 40 44  1  1  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  2  0  0  0  0
 36 47  1  0  0  0  0
 32 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04350

> <SMILES>
CC(=O)N\C(N)=N\CCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CC2=CN=CN2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
InChIKey=FOZYKTUSOWWQGR-KNPYFFGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8620962182388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
674.313622992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H42N10O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(E)-[amino(acetamido)methylidene]amino]propyl}-18-hydroxy-16-(1H-imidazol-5-ylmethyl)-3,9,12,15,20-pentaoxo-2,8,11,14,17-pentaazatricyclo[15.2.1.0^{4,8}]icosan-13-yl]butanoic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-5.783659042398446

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
674.7054

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.455935087788186

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7009792342804797

> <JCHEM_PKA_STRONGEST_BASIC>
6.854752950824013

> <JCHEM_POLAR_SURFACE_AREA>
281.61

> <JCHEM_REFRACTIVITY>
163.36680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argadin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Argadin

$$$$


definition_checksum: 7a091208c77a0c8a9e710ff2b5a1a825
format: sdf
definition:
  Mrv0541 02231217372D          

 12 11  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 O   0  5  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
    2.4750    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  5  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
    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  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  3   1  -1   8  -1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04351

> <SMILES>
[O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-

> <INCHI_KEY>
InChIKey=GTZCVFVGUGFEME-IWQZZHSRSA-K

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.905680071994158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
170.992962828

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C6H3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-prop-1-ene-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.521036942

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
171.0844

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7271274469928994

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1060918153695405

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
67.7418

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aconitate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04351

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aconitate Ion

$$$$


definition_checksum: 43a0c504a1c9a86a7a0e73e77a1e2f86
format: sdf
definition:
  Mrv0541 02231217372D          

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

> <DATABASE_ID>
DB04352

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

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

> <INCHI_KEY>
InChIKey=KTVPXOYAKDPRHY-MBMOQRBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.230959017873822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
230.01915384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
230.1098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248502666590342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2226866612133929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.680084519580305

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2r,3s,4s,5r)-3,4,5-Trihydroxytetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate

$$$$


definition_checksum: b828d9386259c443d670e7ea55f2617e
format: sdf
definition:
  Mrv0541 02231217372D          

 50 52  0  0  1  0            999 V2000
    4.9531   -9.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012  -10.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785  -10.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -9.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232   -8.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -10.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486   -9.5226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4397   -8.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934   -8.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4009   -7.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098   -8.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561   -8.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113   -9.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203  -10.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650   -9.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277   -9.6484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8367  -10.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994  -10.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2531  -10.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0158  -10.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248  -11.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4710  -11.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083  -11.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815   -9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2725   -8.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -9.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979   -8.9564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6889   -8.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3427   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2337   -6.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4710   -6.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8875   -6.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5606   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6695  -10.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2143   -8.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9770   -9.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6307   -8.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   -8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0472   -8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099   -8.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188   -9.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2651  -10.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5024   -9.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0860   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8487  -10.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4322  -10.4032    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
  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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 20 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  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
 34 36  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04353

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31-/m1/s1

> <INCHI_KEY>
InChIKey=DDOOHEYBNHOFCV-QNRWOPMTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.2429224259298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
685.347548883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H47N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.461812065999998

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MASS>
685.8091

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.197378950888687

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128382154069861

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6336842301248781

> <JCHEM_POLAR_SURFACE_AREA>
199.78

> <JCHEM_REFRACTIVITY>
187.3528

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester

$$$$


definition_checksum: 5176bf8342ab0e1fb103f892d5238c12
format: sdf
definition:
  Mrv0541 02231217372D          

 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>
DB04355

> <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>
DB04355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester

$$$$


definition_checksum: fd4ff5f4b63f5c7b3014e23b9843ae6c
format: sdf
definition:
  Mrv0541 02231217372D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    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
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04356

> <SMILES>
NC1=Nc2ccnc2C(=O)N1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.59321489210742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
149.046335802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.7765500089999999

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
149.1301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.725408249261285

> <JCHEM_PKA_STRONGEST_BASIC>
0.21274874372121422

> <JCHEM_POLAR_SURFACE_AREA>
84.66

> <JCHEM_REFRACTIVITY>
36.848299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-deazaguanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04356

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Deazaguanine

$$$$


definition_checksum: 523ab97f8418dae02cfd69d3022a5e31
format: sdf
definition:
  Mrv0541 02231217372D          

 23 25  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 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
    5.0013    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
    6.4302    2.0625    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04357

> <SMILES>
NC1=NC(O)=C2N=C(CNC3=CC=C(C=C3)C(O)=O)C=NC2=[NH+]1

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

> <INCHI_KEY>
InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.27185681541698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
313.104913312

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H13N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
0.7776308836666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
313.2914

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773807801362606

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726166594859857

> <JCHEM_PKA_STRONGEST_BASIC>
2.6700655183374717

> <JCHEM_POLAR_SURFACE_AREA>
148.39

> <JCHEM_REFRACTIVITY>
82.95879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pteric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pteric Acid

$$$$


definition_checksum: b00841b8044d81c6eeafc19990afc38e
format: sdf
definition:
  Mrv0541 02231217372D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 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 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04359

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)

> <INCHI_KEY>
InChIKey=NLVXSWCKKBEXTG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.593584502777505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
107.988114684

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenesulfonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-0.22802569666666664

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MASS>
108.116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3254602941712088

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
20.688499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinylsulphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vinylsulphonic Acid

$$$$


definition_checksum: 8554d575e394399933e153413315f982
format: sdf
definition:
  Mrv0541 02231217372D          

 12 13  0  0  0  0            999 V2000
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04360

> <SMILES>
OB(O)C1=CC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H

> <INCHI_KEY>
InChIKey=YNCYPMUJDDXIRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.435955328438848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
178.025980624

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7BO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-benzothiophen-2-yl)boronic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.3101

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
178.016

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.001920809059982

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.905055116210439

> <JCHEM_PKA_STRONGEST_BASIC>
-5.770458372066128

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
43.10350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzothiophen-2-ylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzo[B]Thiophene-2-Boronic Acid

$$$$


definition_checksum: d49449e53e48b91146deeed86693238d
format: sdf
definition:
  Mrv0541 02231217372D          

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

> <DATABASE_ID>
DB04361

> <SMILES>
CN=N

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2/c1-3-2/h2H,1H3

> <INCHI_KEY>
InChIKey=JYXPWUYLZPYOAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.415254424749988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
44.037448138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyldiazene

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.02823263766666674

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
44.0559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0771963439169927

> <JCHEM_POLAR_SURFACE_AREA>
36.21

> <JCHEM_REFRACTIVITY>
10.9613

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylhydrazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylhydrazine

$$$$


definition_checksum: 4b9be62ee1ca84165137fd10cddbc4c6
format: sdf
definition:
  Mrv0541 02231217372D          

 38 41  0  0  1  0            999 V2000
   -8.1072    3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7203    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6341    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  0  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
   -6.1887    2.9392    0.0000 O   0  5  0  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
   -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
   -3.9348    2.9392    0.0000 O   0  5  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
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878    1.8892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9398    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5273    3.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7603    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2452    3.0835    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -11.0958    1.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  1  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
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
  2 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  CHG  3   8  -1  12  -1  37  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04362

> <SMILES>
CC1=C(CCO[P@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC(=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12+,16+/m0/s1

> <INCHI_KEY>
InChIKey=VGXBGQACJQRWLV-LQZWOCCTSA-K

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.652641197255186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
593.025688816

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C17H19N6O12P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-{[(S)-{[(S)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-4.1246737627731695

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
593.378

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7637417090741772

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8314877876184594

> <JCHEM_PKA_STRONGEST_BASIC>
5.000788160653714

> <JCHEM_POLAR_SURFACE_AREA>
280.28

> <JCHEM_REFRACTIVITY>
133.81279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{[(S)-[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxy}ethyl)-4-methyl-1,3-thiazole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid

$$$$


definition_checksum: a9d6da893d2cff2c78f38bf3a7556ac1
format: sdf
definition:
  Mrv0541 02231217382D          

 43 46  0  0  0  0            999 V2000
   -3.3370    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541   -0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4287    2.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9556    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9952    2.7297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8202    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3051    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9695    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1626    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0763    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8300   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0015   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3820    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2025    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6874    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0751    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8597    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0313    4.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8159    4.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4290    4.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9874    5.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4077    3.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4077    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000    4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    2.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 23 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  4  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  4  0  0  0  0
 15 34  4  0  0  0  0
 34 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04363

> <SMILES>
CCC1=C(C)C(=O)N\C1=C\C1=N\C(=C/c2nc(\C=C3/NC(=O)C(C)=C3CC)c(CCC(O)=O)c2C)\C(C)=C1CCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.21917742946256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
585.271309936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H37N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2Z)-2-{[4-(2-carboxyethyl)-5-{[(2Z)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methylpyrrol-2-yl]methylidene}-5-{[(2E)-3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-3-methyl-2H-pyrrol-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
0.6209474320559719

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
585.6701

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.204360476137963

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4534162758115845

> <JCHEM_PKA_STRONGEST_BASIC>
6.008810559345948

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
167.35900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesobiliverdin iv α

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mesobiliverdin Iv Alpha

$$$$


definition_checksum: 0b4351d0bbd15aa5cd95b6945091d236
format: sdf
definition:
  Mrv0541 02231217382D          

  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 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  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>
DB04364

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1

> <INCHI_KEY>
InChIKey=ROWKJAVDOGWPAT-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.05741662279441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-hydroxybutan-2-one

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.1422039953333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MASS>
88.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.81975350602122

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.723456226493909

> <JCHEM_PKA_STRONGEST_BASIC>
-3.357098011793852

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.390900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S,3-hydroxybutan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R,3-Hydroxybutan-2-One

$$$$


definition_checksum: 5a689e77a0bf7c1f2e66cf692bb8f705
format: sdf
definition:
  Mrv0541 02231217382D          

 11 11  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  5 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04365

> <SMILES>
COC(=O)C1=CCCN(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3

> <INCHI_KEY>
InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.102589891012038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
155.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.6488026606666668

> <ALOGPS_LOGS>
0.46

> <JCHEM_MASS>
155.1943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.225681392301013

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
43.861000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arecoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04365

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arecoline

$$$$


definition_checksum: 3b7ab54281f6b5610865f08f6865ac6e
format: sdf
definition:
  Mrv0541 02231217382D          

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

> <DATABASE_ID>
DB04366

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=VKODIDNZKBYXJO-NVDYINRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77177618602473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
426.045399164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N6O9P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-5.791172263929756

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
426.2164

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6472128500145886

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7715784062875377

> <JCHEM_PKA_STRONGEST_BASIC>
9.193193379584446

> <JCHEM_POLAR_SURFACE_AREA>
238.39000000000001

> <JCHEM_REFRACTIVITY>
86.5989

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04366

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: da0e88ecb2a2f60f259b9d94f0acbd11
format: sdf
definition:
  Mrv0541 02231217382D          

 18 20  0  0  0  0            999 V2000
    3.6129    3.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    2.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    2.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
  8 18  1  0  0  0  0
 14 18  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04367

> <SMILES>
NC1=N\C(C(=O)N1)=C1/CCNC(=O)c2nccc12

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64489414673763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.083449589

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{8-oxo-4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-ylidene}-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.513187385

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
244.2294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.414070847186483

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.035447615600411

> <JCHEM_PKA_STRONGEST_BASIC>
2.6742765707477436

> <JCHEM_POLAR_SURFACE_AREA>
109.46999999999998

> <JCHEM_REFRACTIVITY>
63.560300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
debromohymenialdisine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04367

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Debromohymenialdisine

$$$$


name: BB1
definition_checksum: b067ffd41cdadde2e40a14abd3a6927d
format: sdf
definition:
BB1
  Mrv0541 02231217382D          

 25 24  0  0  0  0            999 V2000
    1.0695   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.4149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3551   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7840   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -1.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -2.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  1  0  0  0
  2 24  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04368

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=AVDLWYHBABSSHC-CHWSQXEVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.388045259103805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
329.231456495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H31N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.1025822119999993

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
329.435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.94390580062299

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.39475778862245

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44260485068485134

> <JCHEM_POLAR_SURFACE_AREA>
89.94999999999999

> <JCHEM_REFRACTIVITY>
88.1049

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bb-3497

$$$$


definition_checksum: a78489b69d9a7ab1bab92d609d851e73
format: sdf
definition:
  Mrv0541 02231217382D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  2  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04369

> <SMILES>
OB1OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C2H5BO3/c4-3-5-1-2-6-3/h4H,1-2H2

> <INCHI_KEY>
InChIKey=ZBEDLGKSWBORBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.260341789539355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.033174492

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5BO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,2-dioxaborolan-2-ol

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
0.7694000000000001

> <ALOGPS_LOGS>
0.89

> <JCHEM_MASS>
87.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.981147124631443

> <JCHEM_PKA_STRONGEST_BASIC>
-4.799656360012191

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
14.689400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,2-dioxaborolan-2-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,2-Dioxaborolan-2-Ol

$$$$


definition_checksum: 1e2b9f1454871ab8d80ec4b78ef54729
format: sdf
definition:
  Mrv0541 02231217382D          

 11 10  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  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
    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
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  2  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>
DB04370

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.76481574427273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
200.976563719

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO5S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.348351581435501

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MASS>
201.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1699046078189745

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8719924638681862

> <JCHEM_PKA_STRONGEST_BASIC>
8.989135848858341

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
38.642100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-sulphocysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-sulphocysteine

$$$$


name: AL6
definition_checksum: dde71f6e4a651a343155f86fdb8c6279
format: sdf
definition:
AL6
  Mrv0541 02231217382D          

 23 25  0  0  0  0            999 V2000
   -2.3230   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -0.5625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.1049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04371

> <SMILES>
COC1=CC(=CC=C1)N1C=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)

> <INCHI_KEY>
InChIKey=FBBLOSCXOZYUSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22779675922425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
371.990833574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N2O5S3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5220481173333327

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
372.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.144684824158047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83078669715803

> <JCHEM_POLAR_SURFACE_AREA>
106.77

> <JCHEM_REFRACTIVITY>
85.23629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL6528

$$$$


definition_checksum: ca8d1514f3d8dda331a7517950d600be
format: sdf
definition:
  Mrv0541 02231217382D          

 54 53  0  0  1  0            999 V2000
    4.4645    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    5.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    6.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0568    7.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    7.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2310    7.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6526    7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0742    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7432    6.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958    7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647    6.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0811    5.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9174    7.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5863    6.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3389    6.9033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4226    7.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1752    8.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2588    8.8828    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   16.4380    8.9664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0795    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424    9.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0950   10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1786   10.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9312   11.2002    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.2692   10.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5933   11.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6838   11.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    6.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7605    6.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    7.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4295    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1821    6.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2657    7.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0183    7.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6873    7.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4399    7.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1089    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8615    7.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5305    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2831    7.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3667    8.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1193    8.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2029    9.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9555    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0391   10.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7917   10.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8754   11.6347    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 22 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  2  26  -1  31   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04372

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14+,17-15+,22-20+,23-21+/t42-/m0/s1

> <INCHI_KEY>
InChIKey=FVXDQWZBHIXIEJ-QLMRABNMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
95.17095142014927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
781.562155053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C44H80NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(S)-((2S)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
8.444384412528256

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MASS>
782.0817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
238.73549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(S)-((2S)-2,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato)]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04372

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 9531b93de612a118d70a4651ba18218e
format: sdf
definition:
  Mrv0541 02231217382D          

 39 41  0  0  1  0            999 V2000
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   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
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -5.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 33 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04373

> <SMILES>
CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1

> <INCHI_KEY>
InChIKey=WQUBEIMCFHCJCO-AWCRTANDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.661257532957855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
531.309706815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H41N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,5S)-5-[(3-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.957456738333332

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MASS>
531.6856

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.479767964465118

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50149348982601

> <JCHEM_PKA_STRONGEST_BASIC>
3.2651055093879306

> <JCHEM_POLAR_SURFACE_AREA>
113.67999999999999

> <JCHEM_REFRACTIVITY>
156.12969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,5S)-5-[(3-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide

$$$$


name: HST
definition_checksum: 4f1e3ca19b7bad2b4c715fc2de5c3495
format: sdf
definition:
HST
  Mrv0541 02231217382D          

 20 20  0  0  0  0            999 V2000
    1.7429   -1.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -2.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -3.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -4.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -3.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.6998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    2.0127    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
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04374

> <SMILES>
CCCCCC(CCCCC)SC1=C(N=NN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)

> <INCHI_KEY>
InChIKey=GROSWUGUHPUYIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72467318134688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
299.166747749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H25N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.935779178000001

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
299.432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.085419954623102

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.957856691712382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.103298059662304

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
82.9186

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(undecan-6-ylsulfanyl)-1H-1,2,3-triazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carboxy-5-(1-Pentyl)Hexylsulfanyl-1,2,3-Triazole

$$$$


definition_checksum: 92da43a3546c72771ef870000f672143
format: sdf
definition:
  Mrv0541 02231217382D          

 33 35  0  0  1  0            999 V2000
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -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  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   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 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
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04375

> <SMILES>
CN1[C@H](CNC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=ZNOVTXRBGFNYRX-CHWSQXEVSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.067585887547025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
459.186631567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[4-({[(6R)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.843842352810261

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
459.4558

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.868458257550475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2189752579192654

> <JCHEM_PKA_STRONGEST_BASIC>
4.637989856477614

> <JCHEM_POLAR_SURFACE_AREA>
198.48000000000002

> <JCHEM_REFRACTIVITY>
126.88129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-({[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methyl-5,6,7,8-Tetrahydrofolic Acid

$$$$


name: PRB
definition_checksum: 1692c9c91789169d893909bd039c0bab
format: sdf
definition:
PRB
  Mrv0541 02231217382D          

 34 37  0  0  0  0            999 V2000
    1.5670    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.7399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0974   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.5931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2369    0.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7542    0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0027    0.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8062    0.9858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0458    1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    0.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1304   -0.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9339   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -3.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -0.9746    0.0000 H   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 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 31  1  1  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
 14 32  1  6  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 33  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  1  0  0  0
 18 19  1  0  0  0  0
 18 34  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04376

> <SMILES>
[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(O)[C@@]1(OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1

> <INCHI_KEY>
InChIKey=SDSVJYOOAPRSDA-RPCQODIISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05399752218722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
406.199153314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.3397573340000003

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
406.4694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.507530535424806

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.53587869153182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316135453168844

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
104.92889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phorbol 13-acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
13-Acetylphorbol

$$$$


definition_checksum: 79d88c31f21bc71b8d4c815c9752baa5
format: sdf
definition:
  Mrv0541 02231217382D          

 11 10  0  0  0  0            999 V2000
    4.3164    0.7145    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
    3.4914    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    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
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  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>
DB04377

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.54514111204398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
162.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.7482412409999999

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
162.1406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.435120601836896

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6777896096277964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0082279564358467

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
34.1377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meglutol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxy-3-Methyl-Glutaric Acid

$$$$


definition_checksum: aa0f1b18da94eb54b8dbc5025eefec9c
format: sdf
definition:
  Mrv0541 02231217382D          

 39 41  0  0  1  0            999 V2000
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   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
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -5.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04378

> <SMILES>
CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1

> <INCHI_KEY>
InChIKey=APJAEXGNDLFGPD-AWCRTANDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.7498264696732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
531.309706815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H41N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,5S)-5-[(4-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.957456738333332

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MASS>
531.6856

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.539957741037519

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.556130635693581

> <JCHEM_PKA_STRONGEST_BASIC>
3.295785587654862

> <JCHEM_POLAR_SURFACE_AREA>
113.67999999999999

> <JCHEM_REFRACTIVITY>
156.12969999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,5S)-5-[(4-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04378

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide

$$$$


name: PHC
definition_checksum: 3d5585206be3024a1ba07a34f30572df
format: sdf
definition:
PHC
  Mrv0541 02231217382D          

 13 13  0  0  0  0            999 V2000
    0.6870    0.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    0.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4015   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04379

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=YYPINKULTUCCJA-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.988496928206228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
163.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-[(1S)-1-phenylethyl]formamide

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5094132373333329

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
163.2163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5843930859782444

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
48.800200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-[(1S)-1-phenylethyl]formamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-N-(Methylbenzyl)Formamide

$$$$


definition_checksum: b806931bc024568cc0d30c66abccb109
format: sdf
definition:
  Mrv0541 02231217382D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 N   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 N   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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04380

> <SMILES>
NC(=O)NC(NC(N)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1

> <INCHI_KEY>
InChIKey=NUCLJNSWZCHRKL-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.19061043513056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
175.046729732

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C4H7N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(carbamoylamino)acetate

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.572494902

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
175.1228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.932920209741358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2398093493303493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1139171176081297

> <JCHEM_POLAR_SURFACE_AREA>
150.37

> <JCHEM_REFRACTIVITY>
45.937400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diureido-acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04380

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diureido-Acetate

$$$$


definition_checksum: 1dcad1e48954c7450d30ed44107f7e15
format: sdf
definition:
  Mrv0541 02231217382D          

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

> <DATABASE_ID>
DB04381

> <SMILES>
C\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

> <INCHI_KEY>
InChIKey=MLUCVPSAIODCQM-NSCUHMNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.630553187796499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
70.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enal

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.7609660349999998

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MASS>
70.0898

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.090822229263441

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
22.0395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crotonaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04381

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Crotonaldehyde

$$$$


definition_checksum: 4752e001dbdea4ec98553bf64f0ec2b5
format: sdf
definition:
  Mrv0541 02231217382D          

 11 11  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  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  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
  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  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04382

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=PMMURAAUARKVCB-OMMKOOBNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.57327146828979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.031901155

> <ALOGPS_LOGS>
0.78

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.16834609748678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294304229799053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9809323333536977

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.412699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-β-D-galactose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-Beta-D-Galactose

$$$$


definition_checksum: 8e4a6c5d12b30dc27072cf0ae63e1053
format: sdf
definition:
  Mrv0541 02231217382D          

  7  6  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 C   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
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04383

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1

> <INCHI_KEY>
InChIKey=NWYYWIJOWOLJNR-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.237283589260267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
103.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-methylbutan-1-ol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.011490631333333251

> <ALOGPS_LOGS>
0.44

> <JCHEM_MASS>
103.1628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.119863597980967

> <JCHEM_PKA_STRONGEST_BASIC>
9.899776815766906

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
29.625500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-valinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Valinol

$$$$


definition_checksum: f619e36600175fa241e91ce9f27160a4
format: sdf
definition:
  Mrv0541 02231217382D          

 44 51  0  0  1  0            999 V2000
    0.9165   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    5.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Fe  0  1  2  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0848   -2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -3.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    2.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  3 27  4  0  0  0  0
 27 28  4  0  0  0  0
  6 28  4  0  0  0  0
 19 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  2  0  0  0  0
 17 44  1  0  0  0  0
M  CHG  5  18   1  19   3  20  -1  24   1  28  -1
M  RAD  1  20   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04384

> <SMILES>
CCc1c(C)c2C=C3C(C)=C(CCC(O)=O)C4=[N+]3[Fe@+3]35[N-]6C(=CC7=[N+]3C(=Cc1[n-]25)[C@](C)(CC)C7=O)C(C)=C(CCC(O)=O)C6=C4

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42);/q-1;+4/b23-13-,24-13-,25-14-,26-15-,27-15-,28-16-,29-14-,30-16-;/t34-;/m0./s1

> <INCHI_KEY>
InChIKey=RGZSVPLUDSXBEC-GNLNAXQSSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
71.55944539550947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
636.203512415

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C34H36FeN4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_MASS>
636.518

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
107.19000000000003

> <JCHEM_REFRACTIVITY>
170.0910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04384

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fe-Mesopone

$$$$


definition_checksum: a25bc4707757bfc6ec45850f985c479f
format: sdf
definition:
  Mrv0541 02231217382D          

 17 18  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04385

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=OGADSZTVCUXSOK-BEYHFKMWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.024573214582112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
242.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.5792837169999996

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MASS>
242.2286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.934486352199801

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55495323366753

> <JCHEM_PKA_STRONGEST_BASIC>
1.78809842007689

> <JCHEM_POLAR_SURFACE_AREA>
116.25000000000001

> <JCHEM_REFRACTIVITY>
58.1914

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-deazacytidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Deazacytidine

$$$$


definition_checksum: a8729008787a0b4faacd7823a7f8f7ce
format: sdf
definition:
  Mrv0541 02231217382D          

 17 18  0  0  1  0            999 V2000
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  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 C   0  0  2  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 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.3190    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  1  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  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
  2 14  1  0  0  0  0
  2 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04386

> <SMILES>
C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1

> <INCHI_KEY>
InChIKey=QVVFNJUJKXWFAU-CECBSOHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.178685523718798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
250.068867424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-1.4615086143333338

> <ALOGPS_LOGS>
0.28

> <JCHEM_MASS>
250.2027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.305548607554632

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.860117839192918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858801309480027

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
49.451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04386

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose

$$$$


definition_checksum: 1747d5c3744aaeaa9d2a49652277128f
format: sdf
definition:
  Mrv0541 02231217392D          

 11 11  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 N   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
  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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04387

> <SMILES>
N[C@H](CO)CC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1

> <INCHI_KEY>
InChIKey=QWDRYURVUDZKSG-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.117249098847516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
157.146664235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-cyclohexylpropan-1-ol

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.2251043959999997

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
157.2533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.127321978897058

> <JCHEM_PKA_STRONGEST_BASIC>
9.82521512307536

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
46.3043

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-cyclohexylpropan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hydroxy-2-Amino-3-Cyclohexylpropane

$$$$


definition_checksum: 3aae0e2c04ca8255fcadefbcf63d27b1
format: sdf
definition:
  Mrv0541 02231217392D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04388

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=KABXUUFDPUOJMW-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.564831407258964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.3526724741332563

> <ALOGPS_LOGS>
0.04

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.18411379271269

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.121741402533284

> <JCHEM_PKA_STRONGEST_BASIC>
9.113963651746964

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
30.3623

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-4-aminobutanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04388

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carboxy-4-Aminobutanal

$$$$


definition_checksum: 34f8ab7f2172c46ec16afa1aca0ed0ca
format: sdf
definition:
  Mrv0541 02231217392D          

 49 54  0  0  1  0            999 V2000
  -10.9440    7.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920    6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5850    7.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0330    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2879    5.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0949    5.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6469    6.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4006    5.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    4.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5074    4.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1718    4.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3649    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2786    3.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5642    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    2.6663    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5477    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063    2.6663    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2938    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    2.6663    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6898    1.9518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3802    2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2407    1.2618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9052    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    1.4333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6608    0.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    4.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    4.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    3.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0323    2.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2038    1.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843    3.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4048    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04389

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)O[P@](S)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14+,15+,20+,21+,48-/m0/s1

> <INCHI_KEY>
InChIKey=UJCWOSLCGXVJOD-LCFGXLPTSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
65.85327964503622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
770.079825912

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N10O14P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-9.962770148788463

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
770.5

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.2903946119803966

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6970307049847762

> <JCHEM_PKA_STRONGEST_BASIC>
5.291438613084045

> <JCHEM_POLAR_SURFACE_AREA>
357.97999999999996

> <JCHEM_REFRACTIVITY>
161.57580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04389

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ado-P-Ch2-P-Ps-Ado

$$$$


definition_checksum: e177fdac0098124b3f6ae674f432e8df
format: sdf
definition:
  Mrv0541 02231217392D          

 45 47  0  0  1  0            999 V2000
   -1.1950    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -0.4498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3250    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -1.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8888   -1.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2047   -2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406   -3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6986   -3.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -2.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5476    0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    1.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4830    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4485   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2466   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -2.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571   -3.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.4336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    2.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    2.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    3.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 24 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04391

> <SMILES>
CC[C@H](C)[C@@H](NC(=O)[C@@H](O)CC1=CC=C(O)C=C1)C(=O)N1[C@@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(N)=N)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19-,21+,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=WZVRXEOKWMIDDV-FEUXNLHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
68.76145137840794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
654.30469779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H46N6O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3aS,6R,7aR)-2-[(4-carbamimidamidobutyl)carbamoyl]-1-[(2R,3S)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl]-octahydro-1H-indol-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.23555674293831358

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
654.775

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.500434481267245

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7406575690008745

> <JCHEM_PKA_STRONGEST_BASIC>
11.78674704309169

> <JCHEM_POLAR_SURFACE_AREA>
244.46999999999997

> <JCHEM_REFRACTIVITY>
174.0444

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aeruginosin 98-B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aeruginosin 98-B

$$$$


name: DTC
definition_checksum: 882e4ae2831e9d7dd1381e44ba1f5b86
format: sdf
definition:
DTC
  Mrv0541 02231217392D          

 27 30  0  0  0  0            999 V2000
    0.2418   -1.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -0.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9563    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -0.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -1.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563    2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    1.1843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4727    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
 23  7  1  1  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04392

> <SMILES>
[H][C@@]1(C[C@@]2([H])C(=O)OC3=C(C=CC=C3)C2=O)C(=O)OC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+

> <INCHI_KEY>
InChIKey=HIZKPJUTKKJDGA-BETUJISGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.79709113271547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
336.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-{[(3S)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2,4-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.6851349276666667

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
336.295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.356244858518937

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0624972011652356

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9035802457079685

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
85.333

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3S)-2,4-dioxo-3H-1-benzopyran-3-yl]methyl}-3H-1-benzopyran-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]

$$$$


name: DCN
definition_checksum: ef1d4e40bf536531db05a4397402b2ec
format: sdf
definition:
DCN
  Mrv0541 02231217392D          

 16 17  0  0  0  0            999 V2000
    0.8800    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.9558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.9942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  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 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04393

> <SMILES>
OC1=C(OC2=CC=C(Cl)C=C2)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H

> <INCHI_KEY>
InChIKey=BYNQFCJOHGOKSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.875888880631436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
253.990134914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-(4-chlorophenoxy)phenol

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.37805703

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
255.097

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.698370024209375

> <JCHEM_PKA_STRONGEST_BASIC>
-6.673594852144002

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
63.889300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclosan

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diclosan

$$$$


name: SG1
definition_checksum: 28f887f92c434b7dd2b0c832681f4137
format: sdf
definition:
SG1
  Mrv0541 02231217392D          

 19 20  0  0  0  0            999 V2000
    2.6203    0.7315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -0.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    1.3257    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0036    2.1326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    0.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    1.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  2  0  0  0  0
  2  3  2  0  0  0  0
  2 16  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 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04394

> <SMILES>
NS(=O)(=O)C1=CC=C(N2CCCC2=O)C(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)

> <INCHI_KEY>
InChIKey=FPCPYSKJIRSWIG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.879985293286616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.041941167

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-nitro-4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.15195982499999983

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
285.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.780935043062982

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8821425078142515

> <JCHEM_POLAR_SURFACE_AREA>
126.28999999999999

> <JCHEM_REFRACTIVITY>
66.41480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04394

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide

$$$$


definition_checksum: 8336227b4afe78c5ee0cd0530ae5f1d0
format: sdf
definition:
  Mrv0541 02231217392D          

 31 33  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 N   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  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  1  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  6  0  0  0
 28 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>
DB04395

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=PVKSNHVPLWYQGJ-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.23399967716654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
506.011729574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N6O12P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-7.649750358484484

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
506.1963

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.433131139516087

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.034769647737201

> <JCHEM_PKA_STRONGEST_BASIC>
3.5803879789330844

> <JCHEM_POLAR_SURFACE_AREA>
281.93

> <JCHEM_REFRACTIVITY>
97.7641

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04395

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoaminophosphonic Acid-Adenylate Ester

$$$$


definition_checksum: aa7bd32c8132be2fda438869a927a90b
format: sdf
definition:
  Mrv0541 02231217392D          

 23 24  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -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   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 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
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04396

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8-,9-,10+,11+,12-

> <INCHI_KEY>
InChIKey=SYKYBMOFPMXDRQ-SOIZYFOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.65036398047236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
358.093367614

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.380422509000001

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
358.362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.668762489030058

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.167404355243283

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979753969849841

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
74.69789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiodigalactoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiodigalactoside

$$$$


definition_checksum: d3ae121785a505477cc12b9e783e51f3
format: sdf
definition:
  Mrv0541 02231217392D          

 20 20  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -2.4750    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    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
    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  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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04397

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O9P.H2O.2O.V/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-6,8-10H,1H2,(H2,11,12,13);1H2;;;/q-1;;;;+2/p-1/t2-,3-,4+,5-,6+;;;;/m0..../s1

> <INCHI_KEY>
InChIKey=SYRDAPWACIANBN-DPXSRCRQSA-M

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
26.235751007016436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
358.958426067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O12PV

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxy)oxan-2-yl]methoxy}vanadiumoylol

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-4.0783000000000005

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
359.0755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2188968383147545

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553762728903747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64704272502175

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
51.0323

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxy)oxan-2-yl]methoxy}vanadiumoylol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Glucose-1-Phosphate-6-Vanadate

$$$$


definition_checksum: eadae1cd4f7cde6ccd46fef3e51d6b16
format: sdf
definition:
  Mrv0541 02231217392D          

  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  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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  1  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>
DB04398

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.053681838559434

> <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>
(2R)-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
18.839800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04398

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lactic Acid

$$$$


definition_checksum: 48b4d0f378baea74ddb3dcc3f3528ec7
format: sdf
definition:
  Mrv0541 02231217392D          

 17 18  0  0  1  0            999 V2000
   -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  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  1  1  0  0  0
  2  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
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04400

> <SMILES>
C[C@@H](O)[C@@H](O)C1=NC2=C(NC1)N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1

> <INCHI_KEY>
InChIKey=FEMXZDUTFRTWPE-AWFVSMACSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.113427911486102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
239.101839307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.947500499333333

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
239.2312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.702764152834801

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.809058275672374

> <JCHEM_PKA_STRONGEST_BASIC>
3.669805135971821

> <JCHEM_POLAR_SURFACE_AREA>
132.32999999999998

> <JCHEM_REFRACTIVITY>
68.31329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydro-L-biopterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dihydrobiopterin

$$$$


definition_checksum: ee520cef24c562dcb97cb0e368c7fd5d
format: sdf
definition:
  Mrv0541 02231217392D          

  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 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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04401

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

> <INCHI_KEY>
InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.635731873594036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
102.091889011

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H12NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-oxoethyl)azanium

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-4.6528000948050785

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
102.1549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-8.17672175984932

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betaine aldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde

$$$$


definition_checksum: cc5af2a4827dade012287e5b048b6bb4
format: sdf
definition:
  Mrv0541 02231217392D          

 15 16  0  0  1  0            999 V2000
   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.4595    0.0000 C   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
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    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
  6  5  1  6  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  6  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04404

> <SMILES>
CN(C)C1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5+,6-,7+,8-/m0/s1

> <INCHI_KEY>
InChIKey=MKJAYSJDHSEFRI-YMVPXFTJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.771282188230472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
216.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.7314759463333336

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
216.2343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.593104311205632

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.122265753582663

> <JCHEM_PKA_STRONGEST_BASIC>
6.81159964423901

> <JCHEM_POLAR_SURFACE_AREA>
85.52000000000001

> <JCHEM_REFRACTIVITY>
51.680699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allosamizoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allosamizoline

$$$$


definition_checksum: 3ef1a21adecd3d9877b5c38e5698d408
format: sdf
definition:
  Mrv0541 02231217392D          

 35 38  0  0  1  0            999 V2000
   -1.1218   -7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -7.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -6.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -5.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -6.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -3.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7374   -3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -3.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200   -3.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915   -2.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -4.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -4.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526   -4.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395   -5.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 19 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04405

> <SMILES>
CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C[C@@H](CCN1C(=O)C2=CC=CC=C2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=AQYSXARQCHHHLK-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.5504643993263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
471.168187537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H25NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.188670631999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MASS>
471.5012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.14104345958309

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8047604691569243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820915809870492

> <JCHEM_POLAR_SURFACE_AREA>
100.97999999999999

> <JCHEM_REFRACTIVITY>
130.7565

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid

$$$$


definition_checksum: 41211728a7ffecc33961a50d8beb39f2
format: sdf
definition:
  Mrv0541 02231217392D          

 14 14  0  0  0  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
    2.1434    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04406

> <SMILES>
OC(=O)C1=NC=CC=C1CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)

> <INCHI_KEY>
InChIKey=ROSWJUKEABEPFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.663801965186686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
217.014008883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8NO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(phosphonomethyl)pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.3122749522532557

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
217.1159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8171118484789428

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7970671075239801

> <JCHEM_PKA_STRONGEST_BASIC>
5.333989973375345

> <JCHEM_POLAR_SURFACE_AREA>
107.72

> <JCHEM_REFRACTIVITY>
46.6417

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(phosphonomethyl)pyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04406

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid

$$$$


name: CK6
definition_checksum: ee7da58b2f399609dc834056805e0a6d
format: sdf
definition:
CK6
  Mrv0541 02231217392D          

 22 24  0  0  0  0            999 V2000
    0.9146    0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -1.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -1.9698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    3.1468    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04407

> <SMILES>
CNC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(O)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)

> <INCHI_KEY>
InChIKey=OTMLAWRVLMYMDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88247311791752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
313.099730817

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.8418547876666667

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
313.378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.972932110169516

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.231423595698121

> <JCHEM_PKA_STRONGEST_BASIC>
3.00961801535065

> <JCHEM_POLAR_SURFACE_AREA>
82.96000000000001

> <JCHEM_REFRACTIVITY>
87.1507

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

$$$$


definition_checksum: 0491689788b638d0afbff90b465b9944
format: sdf
definition:
  Mrv0541 02231217392D          

 48 54  0  0  1  0            999 V2000
   -1.0505   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -4.0510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6740   -4.7423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3005   -5.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -4.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9481   -5.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -3.9622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6951   -3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -3.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -3.3154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1468   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203   -1.8885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1446   -1.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6704   -1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -3.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649   -5.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -3.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -1.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.7133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3111   -2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6005    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    1.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  3  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 13 42  1  0  0  0  0
 33 42  1  0  0  0  0
 43 36  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04408

> <SMILES>
CN[C@@H]1[C@@H](O[C@@H]2[C@@H](OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)C=C3C#CC4(O[C@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@@H](C)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26+,28-,29-,30-,31-,33+,35?/m0/s1

> <INCHI_KEY>
InChIKey=QZGIWPZCWHMVQL-JDPUZSTRSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
64.99943972627537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
659.200275525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H33NO12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,11S,12S)-11-{[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.577802187586125

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
659.636

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.962270865812911

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.519114183301056

> <JCHEM_PKA_STRONGEST_BASIC>
8.098781932113795

> <JCHEM_POLAR_SURFACE_AREA>
174.76999999999998

> <JCHEM_REFRACTIVITY>
167.3811

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,11S,12S)-11-{[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04408

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ncs-Chromophore

$$$$


name: NTS
definition_checksum: 557ef7c7f38f4d94c359423667f77417
format: sdf
definition:
NTS
  Mrv0541 02231217392D          

 22 23  0  0  0  0            999 V2000
   -0.5657   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -2.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.6382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.1223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0067    1.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    0.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    1.5513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.8368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    0.8368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4 10  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
  6 22  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 20  2  0  0  0  0
 12 20  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  3  13  -1  16  -1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04409

> <SMILES>
[O-]S(=O)(=O)C1=CC2=C(C=C1)C(=CC(=C2)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3

> <INCHI_KEY>
InChIKey=ZPBSAMLXSQCSOX-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.310067947017515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
364.909568828

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C10H5O9S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,3,6-trisulfonate

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
0.5054427226666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
365.336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.6604565664944655

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.27396953913759

> <JCHEM_POLAR_SURFACE_AREA>
171.6

> <JCHEM_REFRACTIVITY>
71.01060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene trisulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naphthalene Trisulfonate

$$$$


definition_checksum: 73d45e1c15a05fddae24c327d1215ba8
format: sdf
definition:
  Mrv0541 02231217392D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 N   0  3  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  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04410

> <SMILES>
[NH3+]CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1

> <INCHI_KEY>
InChIKey=LYUQWQRTDLVQGA-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73660692145393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
136.112624453

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H14N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropan-1-aminium

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
1.8322441219999999

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
136.2142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.045717282737854

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
55.18020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Phenylpropylamine

$$$$


name: CLK
definition_checksum: 785053b29153c071195ea780b30bd325
format: sdf
definition:
CLK
  Mrv0541 02231217392D          

 20 20  0  0  0  0            999 V2000
   -2.9768    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    0.2845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768    1.5220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -0.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8334   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -0.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    0.6970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1189    1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -0.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 20  1  1  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04411

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1

> <INCHI_KEY>
InChIKey=BFLNGKUCFYKCFZ-RKDXNWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.078023455314213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
292.038147738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.10979334466666682

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
293.146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.847229707582603

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.234499415120666

> <JCHEM_PKA_STRONGEST_BASIC>
3.9465735474167625

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
70.57640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-N-Dichloroacetyl-P-Aminophenylserinol

$$$$


definition_checksum: 60210b374f066964bb155bd695e74cd9
format: sdf
definition:
  Mrv0541 02231217392D          

 31 42  0  0  0  0            999 V2000
    0.5487   -0.9075    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.2514    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.1694    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.0480    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.7806    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -1.5250    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.5497    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.0569   -1.1299    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.4571   -0.2934    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.0556    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.5679    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    4.2002    0.1123    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.8135    0.8530    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    0.7630    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    4.3448    1.4841    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.5816    1.6575    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.7199    1.4930    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    2.2167    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.4135    2.2590    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.8605    1.7674    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.4213    0.9722    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    1.7408    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.6388    1.2335    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.6779    0.5120    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.1719    0.9742    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.4338    0.2882    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.4593    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.3298    0.1669    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    2.7429   -0.3228    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.6977    0.1577    0.0000 O   0  6  1  0  0  0  0  0  0  0  0  0
    3.0889    0.7186    0.0000 O   0  6  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 24  1  0  0  0  0
 21 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5 29  1  0  0  0  0
  9 29  1  0  0  0  0
 30 26  1  1  0  0  0
  2 30  1  0  0  0  0
  5 30  1  0  0  0  0
 21 30  1  0  0  0  0
 31 26  1  1  0  0  0
  9 31  1  0  0  0  0
 13 31  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  8   1  -2   2   6   3  -2   4  -2   5   6   6  -2   7  -2   8  -2
M  CHG  8   9   6  10  -2  11  -2  12  -2  13   6  14  -2  15  -2  16  -2
M  CHG  8  17   6  18  -2  19  -2  20  -2  21   6  22  -2  23  -2  24  -2
M  CHG  7  25  -2  26   6  27  -2  28  -2  29  -2  30  -2  31  -2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04414

> <SMILES>
[O--][Mo+6]123([O--])[O--][Mo+6]45([O--])([O--])[O--][Mo+6]67([O--])([O--])[O--][Mo+6]89([O--])([O--])[O--][Mo+6]%10%11([O--])([O--])[O--][Mo+6]%12([O--])([O--])([O--]1)[O--]%10[Mo+6]([O--]2)([O--]8)([O--]46)([O--]35%12)[O--]79%11

> <INCHI_IDENTIFIER>
InChI=1S/7Mo.24O/q7*+6;24*-2

> <INCHI_KEY>
InChIKey=RAJWDNGOYZCDTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14782269660259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
1069.21580585

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_FORMULA>
Mo7O24

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecakis($l^{3}-oxidanediidyl)dodecacyclo[7.5.1.1^{1,7}.1^{3,5}.1^{3,13}.1^{5,7}.0^{1,4}.0^{1,6}.0^{2,11}.0^{2,13}.0^{6,9}.0^{11,15}]heptamolybdoxane-1,1,1,1,1,1,3,3,3,3,3,3,5,5,5,5,5,5,7,7,7,7,7,7,9,9,9,9,9,9,11,11,11,11,11,11,13,13,13,13,13,13-dotetracontakis(ylium)-2,2,4,4,6,6,8,8,10,10,12,12,14,14,15,15,16,16,17,17,18,18,19,19-tetracosauide

> <JCHEM_MASS>
1055.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_POLAR_SURFACE_AREA>
377.74

> <JCHEM_REFRACTIVITY>
80.57600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
heptamolybdate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptamolybdate

$$$$


definition_checksum: 3275eac17f80de0bf95bb521d48c06f8
format: sdf
definition:
  Mrv0541 02231217392D          

 13 13  0  0  1  0            999 V2000
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 Cl  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
  2 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04415

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1

> <INCHI_KEY>
InChIKey=YXWOYBQZWSLSMU-UWVGGRQHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.13296512322998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
199.076391782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.4815974289999998

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
199.677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.770256982634006

> <JCHEM_PKA_STRONGEST_BASIC>
9.420798648371575

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
54.2624

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04415

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-1-Chloro-4-Phenyl-Butanol-2-Yl

$$$$


name: MBS
definition_checksum: 9a81f3ee40949fd27bf782596f796d5b
format: sdf
definition:
MBS
  Mrv0541 02231217402D          

 29 30  0  0  0  0            999 V2000
   -5.0141   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997   -1.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.4055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7273   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -2.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -1.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    4.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.6975    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  3  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 11  1  6  0  0  0
  7 29  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 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  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  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
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04416

> <SMILES>
[H][C@](CC#CCOC)(NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=QJKGJGURDPRKGW-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.38526605900647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
403.108958099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21NO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-methoxy-2-{[4-(4-methoxyphenyl)benzene]sulfonamido}hex-4-ynoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.697976035

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
403.449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.19824735273586

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.175516732635901

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096637904049776

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
104.90380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-methoxy-2-[4-(4-methoxyphenyl)benzenesulfonamido]hex-4-ynoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid

$$$$


definition_checksum: bb36f4bd9154570d816dcd6864f15ccc
format: sdf
definition:
  Mrv0541 02231217402D          

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

> <DATABASE_ID>
DB04417

> <SMILES>
OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

> <INCHI_KEY>
InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.178799784713927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
139.026943031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrophenol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6096646836666664

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
139.1088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.035410600454046

> <JCHEM_PKA_STRONGEST_BASIC>
-7.064769564122728

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
35.3636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-nitrophenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04417

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P-Nitrophenol

$$$$


definition_checksum: 822b31a0ead14ba1532a0baf51afb714
format: sdf
definition:
  Mrv0541 02231217402D          

 31 33  0  0  1  0            999 V2000
    2.3435   -5.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -5.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9234   -5.9395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0097   -6.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -7.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -7.9161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -8.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -7.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -8.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -5.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -4.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2010   -4.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6135   -3.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -4.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.4395    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    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
   -2.1434    0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 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
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 18 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
 14 31  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04418

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
InChIKey=OFBHPPMPBOJXRT-VWJPMABRSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41848642578175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
463.074042955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N5O11P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-5.268165302579503

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
463.2934

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5189980100692004

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.221065359751023

> <JCHEM_PKA_STRONGEST_BASIC>
4.575834181036924

> <JCHEM_POLAR_SURFACE_AREA>
246.68

> <JCHEM_REFRACTIVITY>
96.17579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenylosuccinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04418

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenylosuccinic Acid

> <SYNONYMS>
N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid

$$$$


definition_checksum: 76be60857bea2b1b5b268a707bbe75cf
format: sdf
definition:
  Mrv0541 02231217402D          

  9  8  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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04419

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=LRQKBLKVPFOOQJ-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.434842697210849

> <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>
(2R)-2-aminohexanoic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-1.4286287541080052

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7878511623266418

> <JCHEM_PKA_STRONGEST_BASIC>
9.526564602098674

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
34.2233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Norleucine

$$$$


definition_checksum: 02739a2fc8e759164cb235d01e8a7a96
format: sdf
definition:
  Mrv0541 02231217402D          

 50 54  0  0  1  0            999 V2000
  -14.1482    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6633    2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8428    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3579    3.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5073    1.8796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9922    1.2122    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
  -11.3512    1.0397    0.0000 C   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
  -12.6566    0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -0.3814    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  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
   -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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 10  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 32 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 16 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  CHG  2  10   1  22  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04421

> <SMILES>
CCC(=O)[C@@H](C)C1=CC=[N+](C=C1C(N)=O)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H35N7O15P2/c1-3-14(34)11(2)12-4-5-32(6-13(12)23(28)39)25-20(37)18(35)15(46-25)7-44-49(40,41)48-50(42,43)45-8-16-19(36)21(38)26(47-16)33-10-31-17-22(27)29-9-30-24(17)33/h4-6,9-11,15-16,18-21,25-26,35-38H,3,7-8H2,1-2H3,(H5-,27,28,29,30,39,40,41,42,43)/t11-,15-,16-,18-,19-,20+,21+,25+,26+/m0/s1

> <INCHI_KEY>
InChIKey=BZJFKYRGSZWSLT-LCFZZZLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
67.47472636705423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
747.166636509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H35N7O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-9.250520651629886

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
747.5415

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.78553441388441

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.034769630167358

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693196702119

> <JCHEM_POLAR_SURFACE_AREA>
338.1599999999999

> <JCHEM_REFRACTIVITY>
164.93529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide Adenine Dinucleotide 3-Pentanone Adduct

$$$$


definition_checksum: 2fc60da4d708bff4a789474954943c82
format: sdf
definition:
  Mrv0541 02231217402D          

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

> <DATABASE_ID>
DB04422

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=FFFHZYDWPBMWHY-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.53600022106084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
135.035399227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-2.5764673824810185

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
135.185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.279400411474743

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.458553724459435

> <JCHEM_PKA_STRONGEST_BASIC>
9.413365429707895

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.934999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homocysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-4-Mercapto-Butyric Acid

$$$$


definition_checksum: e282b80c93899f343c1a5c16fccea655
format: sdf
definition:
  Mrv0541 02231217402D          

 49 56  0  0  0  0            999 V2000
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    3.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    3.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -3.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -3.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 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  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 11 41  1  0  0  0  0
 20 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 42 48  2  0  0  0  0
 22 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04423

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(C)C(CCC(O)=O)=C8C=C1N2[Co]6(N78)N34)C(CCC(O)=O)=C5C

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N4O8.Co/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;+4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;

> <INCHI_KEY>
InChIKey=YMJSUHOSFAHJRH-MXOXSBADSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
76.43929062726738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
711.186514342

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H36CoN4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
5.628399999999999

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
711.6262

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.905574793499903

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4791812788288876

> <JCHEM_POLAR_SURFACE_AREA>
168.92000000000002

> <JCHEM_REFRACTIVITY>
182.21400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coproporphyrin I Containing Co(Iii)

$$$$


definition_checksum: 1cfb17238b1c1fe90b2cd3bdd0c10ac2
format: sdf
definition:
  Mrv0541 02231217402D          

 34 36  0  0  1  0            999 V2000
   -1.4289   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -2.0921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -1.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -4.2355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2211   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -0.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 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
 31 34  2  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04424

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1

> <INCHI_KEY>
InChIKey=XFKVLKLCLYJKNF-MZNJEOGPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48981835803861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
458.231790846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.139848489666666

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MASS>
458.5521

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.00037918968146

> <JCHEM_PKA_STRONGEST_BASIC>
11.46213105865999

> <JCHEM_POLAR_SURFACE_AREA>
131.29000000000002

> <JCHEM_REFRACTIVITY>
144.5576

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RPR128515

$$$$


definition_checksum: 7908a6efbcc0a06c9f86a4d271ce12c3
format: sdf
definition:
  Mrv0541 02231217402D          

 18 19  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    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
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  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
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04425

> <SMILES>
NC1=NC(=O)C2=C(N1)N=C(CN2)[C@@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)11-1-3(12-7)6(17)4(16)2-15/h4,6,11,15-17H,1-2H2,(H3,10,13,14,18)/t4-,6-/m1/s1

> <INCHI_KEY>
InChIKey=AWXJKYFUMOXWCO-INEUFUBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.981236972784032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
255.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-7-[(1R,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-3.3354137886666666

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
255.2306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.89038075900369

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.246926885205793

> <JCHEM_PKA_STRONGEST_BASIC>
3.8640273829816763

> <JCHEM_POLAR_SURFACE_AREA>
152.55999999999997

> <JCHEM_REFRACTIVITY>
69.657

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydroneopterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04425

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dihydroneopterin

$$$$


definition_checksum: bebdcdbf7e1e2f2e804d926c2aff9148
format: sdf
definition:
  Mrv0541 02231217402D          

 16 16  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04426

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=ZEVOCXOZYFLVKN-LJASKYJCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.972172377875474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
235.105587281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.5774479080000003

> <ALOGPS_LOGS>
0.00

> <JCHEM_MASS>
235.2344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.009755124237728

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.267521747117092

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7817261630760569

> <JCHEM_POLAR_SURFACE_AREA>
108.25

> <JCHEM_REFRACTIVITY>
51.77589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1na

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04426

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Methyl-N-Acetyl-D-Glucosamine

$$$$


definition_checksum: a49660c9317970144ac57c0c3f208dde
format: sdf
definition:
  Mrv0541 02231217402D          

 44 47  0  0  1  0            999 V2000
    1.3106   -7.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -7.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -6.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -6.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -6.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -7.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -7.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -5.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -6.6847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8530   -5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -4.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -4.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242   -4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0296   -5.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   -6.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4208   -7.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262   -7.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -6.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403   -7.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7457   -8.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -8.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3135   -9.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759   -9.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8813  -10.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242  -11.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618  -10.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5564   -9.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5974   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0169   -7.1764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447   -7.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891   -6.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7740   -6.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364   -7.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   -7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6130   -7.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754   -7.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1808   -8.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4237   -8.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7613   -8.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04427

> <SMILES>
CN1CCN(CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCC1=CC=CC=C1)CCS(=O)(=O)NOCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m1/s1

> <INCHI_KEY>
InChIKey=PPIYQXGSPPWVLJ-FIRIVFDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.73365412869538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
621.298490201

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H43N5O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(3R)-1-[(benzyloxy)sulfamoyl]-5-phenylpentan-3-yl]-2-{[(4-methylpiperazin-1-yl)carbonyl]amino}-3-phenylpropanamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.396217952

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
621.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.467225501829791

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.094366812733595

> <JCHEM_PKA_STRONGEST_BASIC>
7.020970659834341

> <JCHEM_POLAR_SURFACE_AREA>
120.08

> <JCHEM_REFRACTIVITY>
171.3846

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(3R)-1-(benzyloxysulfamoyl)-5-phenylpentan-3-yl]-2-[(4-methylpiperazin-1-yl)carbonylamino]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04427

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid Benzyloxy-Amide

$$$$


definition_checksum: 77de70c0aa9eb50a6c20cccfe613d104
format: sdf
definition:
  Mrv0541 02231217402D          

 52 57  0  0  1  0            999 V2000
   -9.2881   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7309   -9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  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  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 29 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
 35 38  2  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 31 45  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04428

> <SMILES>
NC1=NC2=C(N[C@H]3[C@@H](N2)O[C@@H](CO[P@](O)(=O)O[Mg](O)(O)O[P@@](O)(=O)OC[C@@H]2O[C@@H]4NC5=C(N[C@@H]4C(S[W])=C2S)C(=O)NC(N)=N5)C(S)=C3S)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/2C10H14N5O6PS2.Mg.2H2O.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);;2*1H2;/q;;+4;;;+1/p-5/t2*2-,3+,9-;;;;/m00..../s1

> <INCHI_KEY>
InChIKey=SAWHEYVWORXKNX-MEIWGLHLSA-I

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
72.67864874442552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_EXACT_MASS>
1028.942600857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27MgN10O14P2S4W

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}({[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]dihydroxymagnesio}oxy)phosphinic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-7.387702171841956

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
1029.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.257034533944272

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.726892759886081

> <JCHEM_PKA_STRONGEST_BASIC>
4.357695723961284

> <JCHEM_POLAR_SURFACE_AREA>
353.51999999999987

> <JCHEM_REFRACTIVITY>
199.7313

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy(hydroxy)phosphoryl}oxy)dihydroxymagnesio]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04428

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tungstopterin Cofactor

$$$$


definition_checksum: 2a5d3077926f3cd13c8e43bc9b3d8166
format: sdf
definition:
  Mrv0541 02231217402D          

 18 20  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  8  5  1  6  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04429

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1

> <INCHI_KEY>
InChIKey=ZLHVIYHWWQYJID-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.374951904090285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.792238693666666

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
240.254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.885657752257966

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471663832441237

> <JCHEM_PKA_STRONGEST_BASIC>
-4.927502309607209

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.32800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-hydroxyflavanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-Hydroxyflavanone

$$$$


name: FTA
definition_checksum: df1248d04dc4c9f55357f696fd40a338
format: sdf
definition:
FTA
  Mrv0541 02231217402D          

 23 25  0  0  0  0            999 V2000
    2.2756    0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -3.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  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
  6  7  2  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
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  3  0  0  0  0
 19 20  2  0  0  0  0
 19 23  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04430

> <SMILES>
N#C\C(=C\NC1=CC=C(NC2=CC=CC=C2)C=C1)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-

> <INCHI_KEY>
InChIKey=FLPLCJJGNZGOAW-QXMHVHEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.018737597736596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
303.123243451

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.198597059

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
303.3213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.312129677907684

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.754188019102583

> <JCHEM_PKA_STRONGEST_BASIC>
2.1503453598737834

> <JCHEM_POLAR_SURFACE_AREA>
102.31

> <JCHEM_REFRACTIVITY>
90.78920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04430

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile

$$$$


definition_checksum: 89669f98e7e4816099ef598a140dbbf1
format: sdf
definition:
  Mrv0541 02231217402D          

111121  0  0  1  0            999 V2000
    0.0067   -3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -3.0564    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1101   -2.3781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9322   -2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -1.5649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4271    5.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8033   -0.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3993   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -2.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2078   -1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1687   -0.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1177    1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  3   2   1  38   1 103   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04431

> <SMILES>
C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=CC4=CC(OC5=CC=C(C=C5Cl)[C@@H](O[C@H]5C[C@@](C)([NH3+])[C@H](O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@H]4NC(=O)[C@@H](CC(N)=O)NC1=O)C1=CC=C(O)C(=C1)C1=C(O)C=C(O)C=C1[C@@H](NC5=O)C(O)=O)=C3O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)C(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+3/t27-,28+,38+,39-,46+,48+,49-,51-,52+,53-,54-,55-,56-,57+,58-,59-,61+,62-,63+,71-,72-,73+/m1/s1

> <INCHI_KEY>
InChIKey=XJHXLMVKYIVZTE-NKSLQJBJSA-Q

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
155.81725296989453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_EXACT_MASS>
1593.548303548

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C73H91Cl2N10O26

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,6R)-6-{[(1R,2R,18R,19R,22R,25S,28R,40R)-48-{[(2R,3S,4R,5R,6S)-3-{[(2R,4S,5R,6S)-4-azaniumyl-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-40-carboxy-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylazaniumyl)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaen-2-yl]oxy}-3-hydroxy-2,4-dimethyloxan-4-aminium

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
-4.814062338786607

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
1595.461

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.75880569779049

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9777298023629797

> <JCHEM_PKA_STRONGEST_BASIC>
10.191094697751012

> <JCHEM_POLAR_SURFACE_AREA>
582.7900000000001

> <JCHEM_REFRACTIVITY>
416.2636

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,6R)-6-{[(1R,2R,18R,19R,22R,25S,28R,40R)-48-{[(2R,3S,4R,5R,6S)-3-{[(2R,4S,5R,6S)-4-aminio-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-40-carboxy-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2S)-4-methyl-2-(methylaminio)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaen-2-yl]oxy}-3-hydroxy-2,4-dimethyloxan-4-aminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Epi-Vancosaminyl Derivative of Vancomycin

$$$$


name: 623
definition_checksum: 578e8f6c2d189080d2884596ce392778
format: sdf
definition:
623
  Mrv0541 02231217402D          

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    0.0869    1.5159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -0.9591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.5466    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    2.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -3.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -3.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -4.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -4.6716    0.0000 N   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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
 10 21  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
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04432

> <SMILES>
CC1=C(F)C(OC2=CC(=CC=C2)C(N)=N)=[NH+]C(OC2=CC=CC(=C2)C(N)=N)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1

> <INCHI_KEY>
InChIKey=ZXIHYCYAQUQHSG-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65094273660347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
398.142856255

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C20H18F2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-1-ium

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
3.5848250256666674

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
398.386

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.335807815706145

> <JCHEM_POLAR_SURFACE_AREA>
132.34

> <JCHEM_REFRACTIVITY>
124.967

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ZK-805623

$$$$


definition_checksum: 0486f3e08cb2fd7fcd30c0bb2cc9ffcc
format: sdf
definition:
  Mrv0541 02231217402D          

 18 19  0  0  1  0            999 V2000
    5.4957    5.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04433

> <SMILES>
NC(N)=NCCC[C@H]1NC(=O)[C@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=ZRJHYOXNWCMGMW-HTQZYQBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.748198176906843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(3R,8aR)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-2.127752750168107

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
253.3009

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50364969516612

> <JCHEM_PKA_STRONGEST_BASIC>
10.866131462233481

> <JCHEM_POLAR_SURFACE_AREA>
113.81

> <JCHEM_REFRACTIVITY>
65.41690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[(3R,8aR)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N''-{3-[(3s,8ar)-1,4-Dioxooctahydropyrrolo[1,2-a]Pyrazin-3-Yl]Propyl}Guanidine

$$$$


name: 460
definition_checksum: ca55339f82745a948e0f1768a4c858c9
format: sdf
definition:
460
  Mrv0541 02231217402D          

 22 25  0  0  0  0            999 V2000
    1.5148   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -0.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    2.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  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 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04434

> <SMILES>
CC1=CC=CC(=N1)C1=C(CNN1)C1=CC=C2N=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3

> <INCHI_KEY>
InChIKey=YRBHUKMLAGQYHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.244470681825398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
289.132745505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(6-methylpyridin-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]-1,5-naphthyridine

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.5098111569999997

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
289.3345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.453085164764851

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
105.2454

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthyridine inhibitor

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04434

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naphthyridine Inhibitor

$$$$


definition_checksum: 59ae1122f49f9e01a96019e0a10a0bd5
format: sdf
definition:
  Mrv0541 02231217412D          

 25 28  0  0  0  0            999 V2000
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 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
  7 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
 20 25  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04435

> <SMILES>
C1=CC=C(C=C1)[As+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1

> <INCHI_KEY>
InChIKey=PJMJFVQKDBRMIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61245894284255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
383.078097057

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C24H20As

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraphenylarsanium

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.1588

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MASS>
383.3372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
101.89720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraphenyl-arsonium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetraphenyl-Arsonium

$$$$


definition_checksum: 89050e3520b9b0628ebcd9c15424013b
format: sdf
definition:
  Mrv0541 02231217412D          

 14 14  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
  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>
DB04436

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FNO3/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=VIIAUOZUUGXERI-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.30856594480088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
199.064471396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10FNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.3460472679991016

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
199.179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.371135481821275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5659342507540335

> <JCHEM_PKA_STRONGEST_BASIC>
9.483018939587357

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
47.31360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluorotyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Fluorotyrosine

$$$$


definition_checksum: 375f357340732e81b72f5a6bf8f079c8
format: sdf
definition:
  Mrv0541 02231217412D          

 25 27  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
    2.1434    0.4125    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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 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
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04437

> <SMILES>
N[C@@H](CSCC(=O)NC1=CC2=C(N=CC=C2)C2=C1C=CC=N2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=ZFGIPRHDRFOMFO-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18854414310508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
356.094311088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16N4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-({[(1,10-phenanthrolin-5-yl)carbamoyl]methyl}sulfanyl)propanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.4891428108388813

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
356.399

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.967168561632551

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.123844407335868

> <JCHEM_PKA_STRONGEST_BASIC>
8.831318019988995

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
95.2267

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-({[(1,10-phenanthrolin-5-yl)carbamoyl]methyl}sulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cysteine-Methylene-Carbamoyl-1,10-Phenanthroline

$$$$


definition_checksum: a33b47fc912450c2ad95e3d84af5ec1e
format: sdf
definition:
  Mrv0541 02231217412D          

 23 24  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -4.2507    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 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
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04438

> <SMILES>
Br\C=C\C1=CN(C(=O)NC1=O)[C@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9-/m1/s1

> <INCHI_KEY>
InChIKey=LKWCVKAHHUJPQO-UDGIAEMFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.35247805569321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
411.967114593

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14BrN2O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.6201334659999994

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
413.115

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258215896904808

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.232758006212181

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403441640794215

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
78.5496

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04438

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BVDU-MP

$$$$


definition_checksum: 3d6f50a55d09b60b5f74944dde4cdd00
format: sdf
definition:
  Mrv0541 02231217412D          

 54 58  0  0  1  0            999 V2000
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    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
  6  5  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
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 24 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  6  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  1  0  0  0
 11 45  1  0  0  0  0
 45 46  2  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04439

> <SMILES>
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](N[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C=C2CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8+,10-,11+,12+,13-,14+,15+,16+,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
InChIKey=QWNATFSCUHKKDP-KHDASAEXSA-N

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
76.23678246905683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_EXACT_MASS>
791.305922385

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H53NO22

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-8.338484535666664

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
791.746

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.90168278344192

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.201131438095045

> <JCHEM_PKA_STRONGEST_BASIC>
7.331549133623651

> <JCHEM_POLAR_SURFACE_AREA>
380.0900000000001

> <JCHEM_REFRACTIVITY>
168.47200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.99e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04439

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Modified Acarbose Pentasaccharide

$$$$


