# compounds

definition_checksum: 53a099561050ae83c250e9806b83b88b
format: sdf
definition:
  Mrv0541 02231216232D          

 34 35  0  0  1  0            999 V2000
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    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
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -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  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  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  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02686

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21+,22-,23+/m0/s1

> <INCHI_KEY>
InChIKey=UYEMNFYVTFDKRG-LGCFCJMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.044962321265366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
496.28836225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H44O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.3756313096666663

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
496.5889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.486202997409407

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939975979773822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
119.16850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Undecyl-Beta-D-Maltopyranoside

$$$$


definition_checksum: c975d65435ccad79b8bb8c9cc5691100
format: sdf
definition:
  Mrv0541 02231216232D          

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

> <DATABASE_ID>
DB02688

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)

> <INCHI_KEY>
InChIKey=UQBOJOOOTLPNST-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.719046717395203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
87.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoprop-2-enoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-2.882087225726914

> <ALOGPS_LOGS>
0.43

> <JCHEM_MASS>
87.0773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5832095700972584

> <JCHEM_PKA_STRONGEST_BASIC>
8.64381918712956

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
20.9163

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-didehydroalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Didehydroalanine

$$$$


definition_checksum: e79eccf4d52bd6eb2d3e1a162b3d6e5c
format: sdf
definition:
  Mrv0541 02231216232D          

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

> <DATABASE_ID>
DB02689

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4,10-11H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=YTCWCYHVPRUAOX-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.82928822615303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
230.039498326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14N2O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[2-(aminodihydroxy-$l^{4}-sulfanyl)ethyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-4.637505385978354

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
230.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.40585980602198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8665273717751885

> <JCHEM_PKA_STRONGEST_BASIC>
9.97727019463694

> <JCHEM_POLAR_SURFACE_AREA>
129.8

> <JCHEM_REFRACTIVITY>
52.727000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[2-(aminodihydroxy-$l^{4}-sulfanyl)ethyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine

$$$$


name: NU1
definition_checksum: 97748c3df3c0eb6c297e8d616873d08d
format: sdf
definition:
NU1
  Mrv0541 02231216232D          

 13 14  0  0  0  0            999 V2000
   -0.9166    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02690

> <SMILES>
CC1=NC2=C(C=CC=C2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)

> <INCHI_KEY>
InChIKey=YJDAOHJWLUNFLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.3282235122551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
176.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.4698751796666667

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
176.172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.018516032843069

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.650044261024703

> <JCHEM_PKA_STRONGEST_BASIC>
1.7150801290832625

> <JCHEM_POLAR_SURFACE_AREA>
61.690000000000005

> <JCHEM_REFRACTIVITY>
49.3708

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2-methyl-3H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NU1025

$$$$


definition_checksum: 836bc7243e687c6fa2814ac8ed33ee5f
format: sdf
definition:
  Mrv0541 02231216232D          

 33 36  0  0  1  0            999 V2000
    4.9924   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9937   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8682   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8214   -0.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 11  2  0  0  0  0
 12  2  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  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  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 16 28  1  6  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 12 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02691

> <SMILES>
C[C@H](CCC(=O)NCC(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/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15-,16+,17+,18+,19+,20-,21-,24+,25+,26-/m1/s1

> <INCHI_KEY>
InChIKey=RFDAIACWWDREDC-YUHACDEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.77526406679224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
465.309038113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H43NO6

> <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]acetic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.3772112169999984

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
465.6227

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.694897850593627

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7733369189929364

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04016789651163244

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
123.59279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cholylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cholylglycine

$$$$


definition_checksum: 3368d30d3d6936b81774a3b1c68a1beb
format: sdf
definition:
  Mrv0541 02231216232D          

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

> <DATABASE_ID>
DB02692

> <SMILES>
C[C@@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6+/m1/s1

> <INCHI_KEY>
InChIKey=FNKQXYHWGSIFBK-KODRXGBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.720956611846553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
241.117489371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.3211264380000003

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
241.2471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535021591887933

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.118296743982478

> <JCHEM_PKA_STRONGEST_BASIC>
4.61390038556909

> <JCHEM_POLAR_SURFACE_AREA>
132

> <JCHEM_REFRACTIVITY>
68.63340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6r,1'r,2's)-5,6,7,8 Tetrahydrobiopterin

$$$$


definition_checksum: 72e03b033edf37fea45fe0963289707c
format: sdf
definition:
  Mrv0541 02231216232D          

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

> <DATABASE_ID>
DB02693

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

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

> <INCHI_KEY>
InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.196997221031605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
151.99657088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O2S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.5909905626666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MASS>
152.235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903570118541026

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476841094082925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.333359185344703

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
37.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithiane diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s,5s)-1,2-Dithiane-4,5-Diol

$$$$


definition_checksum: 93d36362c79603020cfc8aaa17ef7c90
format: sdf
definition:
  Mrv0541 02231216232D          

 32 34  0  0  1  0            999 V2000
   -6.7927    1.5103    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
   -7.6177    2.9392    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
   -8.6341    2.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    2.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4907    3.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02694

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10+,11-,14+/m0/s1

> <INCHI_KEY>
InChIKey=GDPVENOGSVMRJL-NPPWWWSGSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.986679394401904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
477.126078525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N5O10P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-4.9243698330871295

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
477.363

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.014042360191727

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7705058144823886

> <JCHEM_PKA_STRONGEST_BASIC>
4.988466751575379

> <JCHEM_POLAR_SURFACE_AREA>
232.6

> <JCHEM_REFRACTIVITY>
104.58449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pantoyl Adenylate

$$$$


definition_checksum: 624922246aeaf665f73e467b1201cfd2
format: sdf
definition:
  Mrv0541 02231216232D          

 17 17  0  0  1  0            999 V2000
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02695

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=RYIWDDCNJPSPRA-HHKYUTTNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.67979419498691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
250.141638436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H22O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.5209450346666663

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MASS>
250.2888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20025671532575

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486907978

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
59.14919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O1-pentyl-mannose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O1-Pentyl-Mannose

$$$$


definition_checksum: 9d4c02a6033283c543c95dc8f5bcddff
format: sdf
definition:
  Mrv0541 02231216232D          

 32 33  0  0  1  0            999 V2000
   -2.3587  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570  -10.2801    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.7695  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860  -10.2801    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.3735  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294  -10.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6831  -10.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351  -10.9701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8226  -11.6846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1582  -12.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156  -11.5130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4025  -12.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556  -10.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116  -10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966  -10.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170  -10.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610  -11.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405  -11.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050  -12.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  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  6  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02696

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=MLWJBKPFDKRHBM-SCUASFONSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.32457043231976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
503.106996367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H27N3O12P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-3.130158705597627

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
503.3353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.262064904733761

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.866615773707876

> <JCHEM_PKA_STRONGEST_BASIC>
10.322040722221766

> <JCHEM_POLAR_SURFACE_AREA>
227.40999999999997

> <JCHEM_REFRACTIVITY>
105.45549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Aminohexyl-Uridine-C1,5'-Diphosphate

$$$$


definition_checksum: 41951b3b153b06b18ba773af9fe03e92
format: sdf
definition:
  Mrv0541 02231216232D          

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

> <DATABASE_ID>
DB02697

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=USSBBYRBOWZYSB-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.506503643072438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
132.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-N-hydroxy-3-methylbutanamide

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.9805380356986022

> <ALOGPS_LOGS>
0.13

> <JCHEM_MASS>
132.161

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.80264751416566

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.930800425322193

> <JCHEM_PKA_STRONGEST_BASIC>
7.944413695713127

> <JCHEM_POLAR_SURFACE_AREA>
75.35000000000001

> <JCHEM_REFRACTIVITY>
33.0797

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyaminovaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxyaminovaline

$$$$


name: BPD
definition_checksum: d62308591bd5aa89304e1ce7782a739d
format: sdf
definition:
BPD
  Mrv0541 02231216232D          

 30 33  0  0  0  0            999 V2000
    2.0091   -3.0153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.8883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -3.3173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  2  0  0  0  0
  6 23  1  0  0  0  0
  7 30  2  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  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
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02698

> <SMILES>
OC(=O)C1=CC=CC2=C1OC1=C(C=CC=C1C(O)=O)N2C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)

> <INCHI_KEY>
InChIKey=NQOOJFXBGLOGTC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30383769870073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
415.066757114

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H12F3NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.014861770333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
415.3189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.551957790751189

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.946854859132764

> <JCHEM_PKA_STRONGEST_BASIC>
-9.484614228694282

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
99.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid

$$$$


definition_checksum: 99d97fac4706afd3097f4960e5c5a43c
format: sdf
definition:
  Mrv0541 02231216232D          

 22 22  0  0  0  0            999 V2000
    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 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>
DB02699

> <SMILES>
C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+

> <INCHI_KEY>
InChIKey=PLIUCYCUYQIBDZ-RMWYGNQTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69054164246209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.026809811666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
300.4351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.890472282116395

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.435617288805766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1707943115512176

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.61659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxoretinol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02699

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Oxoretinol

$$$$


definition_checksum: 170191c36e9b89dbbcab69ee1e7780dc
format: sdf
definition:
  Mrv0541 02231216232D          

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

> <DATABASE_ID>
DB02700

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=SNDZDGQLFKEBLF-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.973229123365911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
163.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,5-diol

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.349126333666667

> <ALOGPS_LOGS>
0.72

> <JCHEM_MASS>
163.1717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.965160517446911

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842720962851399

> <JCHEM_PKA_STRONGEST_BASIC>
8.74148013120634

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
36.483799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-deoxy-D-glucosamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Deoxy-D-Glucosamine

$$$$


definition_checksum: 78379e9f30527239a655772f58ff805e
format: sdf
definition:
  Mrv0541 02231216232D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02701

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

> <INCHI_KEY>
InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.711267443233845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.048012824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carboxamide

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.3937863166666665

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MASS>
122.1246

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.38576188738299

> <JCHEM_PKA_STRONGEST_BASIC>
3.634885165831314

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
32.979499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide

$$$$


definition_checksum: 3d01f4c9c3f5636c71a94189fc05c016
format: sdf
definition:
  Mrv0541 02231216232D          

 54 60  0  0  1  0            999 V2000
   -3.9835   13.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   13.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8270   12.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0227   12.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   11.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3656   11.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   11.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   12.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   12.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   11.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   11.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   10.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   11.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539   10.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    9.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   10.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0395    7.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    7.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1980    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    6.1872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972   11.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1422   11.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   12.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   12.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463   11.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8506   12.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4117   11.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1685   10.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8031   11.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1211    9.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3167    9.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4390    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583    8.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    7.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590    7.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9339    7.7160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664   13.0169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5244   13.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596   14.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   15.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   15.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   15.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   15.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   14.3802    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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
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 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  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
 42 46  1  0  0  0  0
 31 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02702

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)[C@H]1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34+,35-,36-/m0/s1

> <INCHI_KEY>
InChIKey=JDALSSGOBMTZEP-WLPVSNDTSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
78.11557665934411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
758.234509736

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H38N6O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
6.563279775

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
758.908

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.756374263583687

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154387287122107

> <JCHEM_PKA_STRONGEST_BASIC>
0.20182791102425413

> <JCHEM_POLAR_SURFACE_AREA>
147.99

> <JCHEM_REFRACTIVITY>
210.4165999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
XV638

$$$$


definition_checksum: 5fd9f06afe944773f334abe2f7187a1c
format: sdf
definition:
  Mrv0541 02231216232D          

 48 53  0  0  1  0            999 V2000
    5.1909   -5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -5.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7246   -5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -5.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -5.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -3.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -4.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7839   -3.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -4.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -3.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8641   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -3.5968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2143   -4.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -2.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2143   -2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   -3.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5646   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -5.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646   -1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -2.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -2.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9977   -1.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2377   -0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3232   -2.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 27 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 39 48  1  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02704

> <SMILES>
O[C@@H]([C@H](O)[C@H](CCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)[C@H](CCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33+,34+,35+,36+,37+,38+/m0/s1

> <INCHI_KEY>
InChIKey=GQKBYZPVKVXMJL-UGHBPTLLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
71.67126055271758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
648.31993715

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H44N2O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.693756718

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
648.7872

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.150520984620911

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.657606027609557

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7497955405640774

> <JCHEM_POLAR_SURFACE_AREA>
139.12

> <JCHEM_REFRACTIVITY>
183.7526

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylethyl)Hexanediamide

$$$$


name: 303
definition_checksum: 258cfb3df704c4735bda55014ef5c943
format: sdf
definition:
303
  Mrv0541 02231216242D          

 30 33  0  0  0  0            999 V2000
   -4.2527   -2.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671   -1.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    0.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    0.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.4058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8920   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  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  1  0  0  0
 26 30  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02705

> <SMILES>
[H][C@]1(NCCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
InChIKey=DARQQJKHXPXSRO-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.914370427313514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
386.210661474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[(1S)-1-(propan-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.525005485615441

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
386.4894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.05257434669706

> <JCHEM_PKA_STRONGEST_BASIC>
11.211115119193234

> <JCHEM_POLAR_SURFACE_AREA>
91

> <JCHEM_REFRACTIVITY>
129.68619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carbamimidoyl-N-[(1S)-1-isopropyl-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

$$$$


definition_checksum: c1063aefd099ad0ae9dc8f842042a1e4
format: sdf
definition:
  Mrv0541 02231216242D          

 29 31  0  0  1  0            999 V2000
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -1.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -0.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -1.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -2.1394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  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
 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
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02706

> <SMILES>
OC(=O)C(=N/C(=O)[C@H](CS)CCC1=CC=CC=C1)\C1=CC=C(CN2C=NN=N2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m0/s1

> <INCHI_KEY>
InChIKey=DUKDFMPUZRDWLT-NNLSSIJJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62150525259129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
429.092930879

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N5O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{[(2R)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}-2-[5-(1H-1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.4259754430000005

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
429.516

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.0880198191949

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0729721991671926

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0795463523119988

> <JCHEM_POLAR_SURFACE_AREA>
110.33

> <JCHEM_REFRACTIVITY>
124.74360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-{[(2R)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mercaptocarboxylate Inhibitor

$$$$


definition_checksum: cadc9853c0c03c64f9b6bb9caa661231
format: sdf
definition:
  Mrv0541 02231216242D          

 14 13  0  0  1  0            999 V2000
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  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
 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>
DB02707

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=VFFCVKZHJFIUBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.127509768618943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
248.021475826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14O7P2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.704526100666667

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
248.108

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2012393361715086

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7793415527318057

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
48.481700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pentyl Trihydrogen Diphosphate

$$$$


name: DBS
definition_checksum: 64d40748cf1bf7bd9adc2f7fcf5ee345
format: sdf
definition:
DBS
  Mrv0541 02231216242D          

 18 18  0  0  0  0            999 V2000
   -2.5868    0.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9856   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    0.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  8  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  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02710

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=VDTYHTVHFIIEIL-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.059942803245626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
241.058637089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.09026911666666641

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
241.1974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.307034640441366

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9795039022968606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0257261660426527

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
56.11710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,-Dihydroxybenzoylserine

$$$$


definition_checksum: 50cd1061c7d602eb015a7cc2e0663eb8
format: sdf
definition:
  Mrv0541 02231216242D          

 30 31  0  0  1  0            999 V2000
   -4.7489    0.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1080    0.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.8885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2941   -1.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -0.8023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8025   -0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -1.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -2.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598   -1.6610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -0.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    0.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839    0.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02711

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCOP(O)(O)=O)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1

> <INCHI_KEY>
InChIKey=VBXZSBKAJFXURR-QXFUBDJGSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02513329345453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
454.11009411

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N4O11P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}butoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.914293275666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
454.3264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.806915454344221

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8051772758703049

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
106.27699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}butoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate

$$$$


name: SBI
definition_checksum: f8f2ecc0581599c4619186c80c02a22f
format: sdf
definition:
SBI
  Mrv0541 02231216242D          

 17 19  0  0  0  0            999 V2000
   -1.1077   -1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.9237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    0.1629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4682    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -0.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -1.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -0.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 17  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 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 16  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  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02712

> <SMILES>
FC1=CC=C2OCC[C@]3(NC(=O)NC3=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=LXANPKRCLVQAOG-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.851387540942085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
236.059720369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9FN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.43563233500000015

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
236.1992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.528387658667835

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.147242601394275

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853497835597688

> <JCHEM_POLAR_SURFACE_AREA>
67.42999999999999

> <JCHEM_REFRACTIVITY>
54.9447

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbinil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sorbinil

$$$$


definition_checksum: 06bd2bdd511fc1f68cb01d738827f81f
format: sdf
definition:
  Mrv0541 02231216242D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02713

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.690091705091968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamidoacetic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.3286289540000003

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MASS>
117.1033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.581933746898137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.772481518365065

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6440366854147115

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
25.4472

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylamino-acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetylamino-Acetic Acid

$$$$


definition_checksum: 4ecc31d0f99c2498ee41383d2e228add
format: sdf
definition:
  Mrv0541 02231216242D          

 21 22  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.4890    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
    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
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  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
  5 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02714

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=FOGRQMPFHUHIGU-VXUIKNBNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.161658024582884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
324.035866536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N2O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.538808173

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
324.1813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.906291562288525

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.874778865098297

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813006605658368

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
63.43849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Uridinemonophosphate

$$$$


definition_checksum: fb02e9c823027eced7e95b2ee579054c
format: sdf
definition:
  Mrv0541 02231216242D          

 33 37  0  0  1  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    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
    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  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 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
   -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
   -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
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    3.7849    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
  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
 11  8  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
  2 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
 29 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02715

> <SMILES>
C[C@@H](COC1=CC=C(C=C1)[C@@H]1OC2=CC=C(O)C=C2S[C@H]1C1=CC=C(O)C=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=UZOOIPXOYYJULJ-OALGXETFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.15366509130655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
463.181729111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-(4-hydroxyphenyl)-2-{4-[(2S)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.0346611001439925

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
463.588

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.151433262939525

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.55356517589466

> <JCHEM_PKA_STRONGEST_BASIC>
9.002147111987268

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
132.456

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound 19

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Compound 18

$$$$


definition_checksum: 592601951e22c86067905335d3a8afc2
format: sdf
definition:
  Mrv0541 02231216242D          

 33 35  0  0  1  0            999 V2000
   -1.8029   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -3.5529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3347   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -3.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -3.3616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5898   -2.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -3.0840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0580   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -2.6715    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0744   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -2.6715    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.3284   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -2.6715    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -3.9045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8704   -4.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -4.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1148   -4.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -1.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 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  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02716

> <SMILES>
C[N+]1=CN([C@@H]2O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=DKVRNHPCAOHRSI-FCIPNVEPSA-O

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
41.83718679165868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
538.014134877

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H19N5O14P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-9.696799772076158

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
538.2149

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.407859382682997

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8919705406388299

> <JCHEM_PKA_STRONGEST_BASIC>
3.5086627475351864

> <JCHEM_POLAR_SURFACE_AREA>
285.79999999999995

> <JCHEM_REFRACTIVITY>
102.4325

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl]-7-methyl-6-oxo-1H-purin-7-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Methyl-Guanosine-5'-Triphosphate

$$$$


definition_checksum: 14852a9ca2976741252ccbfe0ea185a8
format: sdf
definition:
  Mrv0541 02231216242D          

 46 49  0  0  1  0            999 V2000
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  2  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
   -4.2868   -9.0750    0.0000 O   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
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -6.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -5.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    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
    5.7158   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  1  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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 19 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  6  0  0  0
 12 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  1  0  0  0
  5 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02717

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O22/c25-1-5-9(29)10(30)13(33)21(40-5)43-17-6(2-26)41-22(14(34)11(17)31)44-18-7(3-27)42-23(15(35)12(18)32)45-19-8(4-28)46-24(38,39)20(37)16(19)36/h5-23,25-39H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,13-,14+,15+,16-,17+,18+,19+,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=YQOYPGXRGJBUOY-FUTCZDBGSA-N

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
62.77115782418711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_EXACT_MASS>
682.216773028

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H42O22

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-8.626802619333334

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
682.5771

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.646200819159544

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185645249550344

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877293019506

> <JCHEM_POLAR_SURFACE_AREA>
368.06000000000006

> <JCHEM_REFRACTIVITY>
135.51310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cellotetraose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cellotetraose

$$$$


definition_checksum: a30cebe356ba1a47d4dfd8dd0562811c
format: sdf
definition:
  Mrv0541 02231216242D          

 34 36  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  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
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  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
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 11 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02718

> <SMILES>
NC1=NC(=O)C2=C(N1)N=C[C@@H](CNC1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8-9,12-13,22H,5-7H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=CJLRPFSRJZBYFE-CHWSQXEVSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29184357661315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
471.150246061

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N7O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.027745620808397

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
471.4234

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.109239459244066

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.36447375628928

> <JCHEM_PKA_STRONGEST_BASIC>
5.013805378658463

> <JCHEM_POLAR_SURFACE_AREA>
215.87999999999997

> <JCHEM_REFRACTIVITY>
125.92569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,6-dihydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Formyl-6-Hydrofolic Acid

$$$$


definition_checksum: fa99357b00b70f6da3c15c6a769c6d41
format: sdf
definition:
  Mrv0541 02231216242D          

 15 15  0  0  1  0            999 V2000
    2.0572    1.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    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
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02719

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5+,7+/m0/s1

> <INCHI_KEY>
InChIKey=DTZYCNDAJQDPQC-QVVHOTIMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.308173663199874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
223.069201775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-3.722813118

> <ALOGPS_LOGS>
0.19

> <JCHEM_MASS>
223.1806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.498070571688928

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.136243920341105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9816727303861086

> <JCHEM_POLAR_SURFACE_AREA>
153.47

> <JCHEM_REFRACTIVITY>
44.087999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
C-(1-Hydrogyl-Beta-D-Glucopyranosyl) Formamide

$$$$


definition_checksum: 6132425c16a95b15e4949875df9c22c6
format: sdf
definition:
  Mrv0541 02231216242D          

 14 14  0  0  1  0            999 V2000
    2.1434    2.0625    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
    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  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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  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
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02720

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=UKWLGCFJAVEFPE-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.75559962461874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
207.074287153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-3.685318294

> <ALOGPS_LOGS>
0.27

> <JCHEM_MASS>
207.1812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39787893280295

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.520904744297827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979323434325474

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
42.54559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Glucopyranosyl-2-Carboxylic Acid Amide

$$$$


definition_checksum: d30b735fb91eb0bd3a84a6a8f5b2bc54
format: sdf
definition:
  Mrv0541 02231216242D          

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

> <DATABASE_ID>
DB02721

> <SMILES>
Ic1cnnc1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.271984967851091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
192.926266494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2IN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodopyrazole

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.37587361300000005

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
192.9659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.725726602649946

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
32.783899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodopyrazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Iodopyrazole

$$$$


definition_checksum: 4bad4e835f2976dcfb9e90fc6d64892a
format: sdf
definition:
  Mrv0541 02231216242D          

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

> <DATABASE_ID>
DB02722

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1

> <INCHI_KEY>
InChIKey=WGLLPAPKWFDHHV-RLZVPWTLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.316963938256073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
208.058302738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-1.969138176333333

> <ALOGPS_LOGS>
0.21

> <JCHEM_MASS>
208.166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.31532687848158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338588126149119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690244970143085

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
40.541999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-O-Methyl-Beta-D-Glucuronic Acid

$$$$


definition_checksum: 781c3f92b4c438f9cd949c53e1741d9a
format: sdf
definition:
  Mrv0541 02231216242D          

 34 37  0  0  1  0            999 V2000
    4.1960   -5.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -6.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -6.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -7.3978    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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  2 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02723

> <SMILES>
O\N=C(/N)N1CCC(CC1)CNC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)S(=O)(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=DHTSUHWLPAEEQB-OALUTQOASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.4012317502948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
492.215488854

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32N6O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,8aS)-N-({1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl}methyl)-4-oxo-2-(phenylmethane)sulfonyl-octahydropyrrolo[1,2-a]piperazine-6-carboxamide

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-1.0953274499999996

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
492.592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.022924423182793

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.146958591992195

> <JCHEM_PKA_STRONGEST_BASIC>
7.28579517491615

> <JCHEM_POLAR_SURFACE_AREA>
148.63999999999996

> <JCHEM_REFRACTIVITY>
125.6467

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,8aS)-N-({1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl}methyl)-4-oxo-2-phenylmethanesulfonyl-hexahydropyrrolo[1,2-a]piperazine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Oxo-2-Phenylmethanesulfonyl-Octahydro-Pyrrolo[1,2-a]Pyrazine-6-Carboxylic Acid [1-(N-Hydroxycarbamimidoyl)-Piperidin-4-Ylmethyl]-Amide

$$$$


definition_checksum: aff77d72f61fb4575adb8759f819197d
format: sdf
definition:
  Mrv0541 02231216242D          

 69 75  0  0  1  0            999 V2000
    6.7846   -9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194   -8.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -8.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -9.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -8.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890   -7.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120   -7.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -8.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7004   -8.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584   -7.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   -7.6816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -6.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079   -8.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9673   -7.4027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -7.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1145   -8.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4172   -8.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -8.7346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0843   -9.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1194   -5.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3071   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1752    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4897   -5.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -5.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -6.4914    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  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13  5  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  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  6  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  1  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
 38 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 38 57  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 32 60  1  0  0  0  0
 40 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 64 65  2  0  0  0  0
 36 65  1  0  0  0  0
 65 66  1  0  0  0  0
 22 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02724

> <SMILES>
CN1C(=O)N(C=C\C1=N/C(N)=O)[C@@H]1S[C@@H]([C@@H](O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN3O[Fe]456(ON(CCC[C@H](N)C(=O)N[C@@H](CCCN(O4)C(C)=[O]5)C(=O)N2)C(C)=[O]6)[O]=C3C)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24+;/t20-,21-,22+,23+,25+,26-,27+,28+,29-,34+;/m0./s1

> <INCHI_KEY>
InChIKey=RQZRKFJHRUDTLB-VPDFUAHVSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
96.99004403787197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
1045.298390903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H57FeN12O18S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3},20$l^{3},21$l^{3},27,28,29-hexaoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}.1^{1,18}.1^{1,23}]nonacosa-2,19,21-trien-8-yl]formamido}-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.73

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
1045.828

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
479.4699999999999

> <JCHEM_REFRACTIVITY>
261.22760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-2-albomycin A1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Delta-2-Albomycin A1

$$$$


definition_checksum: 9eca6c0c70aa54f080708a99843c5474
format: sdf
definition:
  Mrv0541 02231216252D          

 14 14  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  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  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
    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  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02725

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8+,9-/m0/s1

> <INCHI_KEY>
InChIKey=LAJWZJCOWPUSOA-YIZRAAEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.593771170701576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
196.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(1s,4s)-4-aminocyclohexa-2,5-dien-1-yl]butanoic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.565886542221691

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
196.2462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6297185300415395

> <JCHEM_PKA_STRONGEST_BASIC>
9.736023253389927

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
56.0249

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(1s,4s)-4-aminocyclohexa-2,5-dien-1-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02725

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-4-(4-Amino-Cyclohexa-2,5-Dienyl)-Butyric Acid

$$$$


definition_checksum: 84b9759a1cbfc1bf35dd79475d14aab2
format: sdf
definition:
  Mrv0541 02231216252D          

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

> <DATABASE_ID>
DB02726

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

> <INCHI_KEY>
InChIKey=ASCFNMCAHFUBCO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.672348907073744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
155.982374404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(phosphonooxy)acetic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-1.1641597916666666

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
156.0313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.599355522037208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.143159703328946

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
25.218799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoglycolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phosphoglycolic Acid

$$$$


definition_checksum: f2644c81757a033960b9f361667dbf2f
format: sdf
definition:
  Mrv0541 02231216252D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02727

> <SMILES>
CCCCNC(=N)NO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)

> <INCHI_KEY>
InChIKey=ULDDTFAPYWLDGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.609137910355656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
131.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-butyl-1-hydroxyguanidine

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.42632100466666645

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
131.1762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819967890400406

> <JCHEM_PKA_STRONGEST_BASIC>
10.717370273902837

> <JCHEM_POLAR_SURFACE_AREA>
68.14

> <JCHEM_REFRACTIVITY>
56.7644

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-1-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Butyl-N'-Hydroxyguanidine

$$$$


name: YZ9
definition_checksum: 759684a3a5f090d02f2d7f643f2bd8ea
format: sdf
definition:
YZ9
  Mrv0541 02231216252D          

 17 18  0  0  0  0            999 V2000
    3.0954   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    1.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02728

> <SMILES>
CCOC(=O)C1=CC2=CC=C(O)C=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3

> <INCHI_KEY>
InChIKey=IETDBZQIWIJQJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.588523965898265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.8030727259999995

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
234.2048

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6721641243059775

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9592080791066895

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
59.121500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 7-hydroxy-2-oxochromene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Hydroxy-2-Oxo-Chromene-3-Carboxylic Acid Ethyl Ester

$$$$


definition_checksum: b082a30285aac4918e5e64c950d2b04c
format: sdf
definition:
  Mrv0541 02231216252D          

 62 70  0  0  1  0            999 V2000
   -5.2296   -4.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460   -3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6910   -3.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4343   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -2.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4343   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159   -2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4792   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5409   -2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460   -1.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2296   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4110   -1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5946   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9618    1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    1.5460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803    1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    1.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    0.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -1.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -3.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7273   -4.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -4.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -5.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -6.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315   -6.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -5.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   -5.1206    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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 28 29  4  0  0  0  0
 29 30  4  0  0  0  0
 30 31  4  0  0  0  0
 26 31  4  0  0  0  0
 31 32  4  0  0  0  0
 24 32  4  0  0  0  0
 13 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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  4  0  0  0  0
 47 48  4  0  0  0  0
 48 49  4  0  0  0  0
 49 50  4  0  0  0  0
 50 51  4  0  0  0  0
 51 52  4  0  0  0  0
 52 53  4  0  0  0  0
 48 53  4  0  0  0  0
 53 54  4  0  0  0  0
 46 54  4  0  0  0  0
 35 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02729

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)Nc2nc3ccccc3n2)C(=O)N(CC2=CC=CC(=C2)C(=O)Nc2nc3ccccc3n2)[C@H]1CC1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
87.10066188571415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
822.327816494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H42N8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-benzodiazol-2-yl)-3-{[(4S,5S,6S,7R)-3-({3-[(1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
8.252351738999998

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MASS>
822.9084

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.742740056778356

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.140750823551066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3867716048133794

> <JCHEM_POLAR_SURFACE_AREA>
173.76999999999998

> <JCHEM_REFRACTIVITY>
237.0001999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-benzodiazol-2-yl)-3-{[(4S,5S,6S,7R)-3-({3-[(1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SD146

$$$$


definition_checksum: 9f041ccc73afad97862ab927d7fc5da3
format: sdf
definition:
  Mrv0541 02231216252D          

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

> <DATABASE_ID>
DB02730

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4+,5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=UYUQSQYXZFSOEM-IBISWUOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.09568206112674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
210.056194248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-1.590243039333333

> <ALOGPS_LOGS>
0.11

> <JCHEM_MASS>
210.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.111751152931795

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.319260050665672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960559167606845

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
46.7844

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylthio-α-D-mannose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02730

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylthio-Alpha-D-Mannose

$$$$


name: EMT
definition_checksum: 44a6906366053c8868cf8be83b785993
format: sdf
definition:
EMT
  Mrv0541 02231216252D          

 13 13  0  0  0  0            999 V2000
    1.0504   -0.3957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    0.4293    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02731

> <SMILES>
CC[Hg]SC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1

> <INCHI_KEY>
InChIKey=HXQVQGWHFRNKMS-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.078254797647062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
384.010775858

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10HgO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(ethylmercurio)sulfanyl]benzoic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.3533999999999997

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
382.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.619026745143535

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.98720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thimerosal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thimerosal

> <SYNONYMS>
[(o-carboxyphenyl)thio]ethylmercury; 2-(ethylmercuri-thio)-benzoic acid

$$$$


definition_checksum: 4c03aa5caa30ae8bfd077cbb365f3689
format: sdf
definition:
  Mrv0541 02231216252D          

 48 52  0  0  1  0            999 V2000
  -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  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  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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  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  6  0  0  0
 31 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 30 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  CHG  2   8   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02732

> <SMILES>
CC(=O)CC1=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/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/t13-,14-,16-,17-,18+,19+,23+,24+/m0/s1

> <INCHI_KEY>
InChIKey=SGHBFOOIAAJJMI-GHBUABFFSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
63.52987394091719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
719.135336381

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31N7O15P2

> <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-(2-oxopropyl)-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-10.494042777835936

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
719.4884

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.7855344138370741

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.034769630167358

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693121149805

> <JCHEM_POLAR_SURFACE_AREA>
338.1599999999999

> <JCHEM_REFRACTIVITY>
155.7339

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+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-(2-oxopropyl)-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide Adenine Dinucleotide Acetone Adduct

$$$$


name: PVB
definition_checksum: 3b2571a4d20be234baac9688d2f9ea71
format: sdf
definition:
PVB
  Mrv0541 02241214062D          

 31 33  0  0  0  0            999 V2000
    0.1173    0.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    0.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.2738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    3.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    3.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -0.7887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2608   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -1.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 31  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02733

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=ZKDXRFMOHZVXSG-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37889576398369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
432.167666403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25ClN6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-[(2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]benzoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
2.5653902943330267

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
432.904

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.044616789397455

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5400665580307584

> <JCHEM_PKA_STRONGEST_BASIC>
4.463927816952182

> <JCHEM_POLAR_SURFACE_AREA>
125.19000000000001

> <JCHEM_REFRACTIVITY>
116.35669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purvalanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Purvalanol

$$$$


definition_checksum: 45e94accea993886b13e5a79484d895a
format: sdf
definition:
  Mrv0541 02231216252D          

 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 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  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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  6  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02734

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6-/m1/s1

> <INCHI_KEY>
InChIKey=IAKKJSVSFCTLRY-CJPQEGFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.752255712635531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.032087988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.8733359183333338

> <ALOGPS_LOGS>
0.07

> <JCHEM_MASS>
176.1241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.261990854992206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2991147355453143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454317706835538

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
36.1518

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-deoxy-D-mannuronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Deoxy-D-Mannuronic Acid

$$$$


definition_checksum: 79ec4b1f03f0c0e3ca2472cea347fc84
format: sdf
definition:
  Mrv0541 02231216252D          

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

> <DATABASE_ID>
DB02735

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1H,4H2,(H,5,6)(H,8,9,10)/t1-/m0/s1

> <INCHI_KEY>
InChIKey=RZIKAUMRZOEFET-SFOWXEAESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.813604360896543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
198.978672209

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-oxo-3-(sulfooxy)propanoic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.710079095791383

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
199.139

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.7549213633525977

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.412725319213693

> <JCHEM_PKA_STRONGEST_BASIC>
6.504662630636435

> <JCHEM_POLAR_SURFACE_AREA>
143.99

> <JCHEM_REFRACTIVITY>
32.262100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-Oxo-4-Sulfo-Butyric Acid

$$$$


definition_checksum: 59067aaceea6cc06695aeb848c84de9c
format: sdf
definition:
  Mrv0541 02231216252D          

  4  3  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
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02736

> <SMILES>
CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

> <INCHI_KEY>
InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.756158253961301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
59.037113787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetamide

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.030288328

> <ALOGPS_LOGS>
0.80

> <JCHEM_MASS>
59.0672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.745128983357276

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748662613926913

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
14.4659

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02736

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetamide

$$$$


definition_checksum: 68f1ef71c7080c234d706be4ab306f08
format: sdf
definition:
  Mrv0541 02231216252D          

 39 41  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.4294    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0462    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.8116    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    3.4294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6792    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4349    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  6 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02738

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=WYJWVZZCMBUPSP-KQYNXXCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61047511582346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
666.928405979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N5O19P5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-8.19848031989204

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
667.1408

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1737481125150913

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4165114763639113

> <JCHEM_PKA_STRONGEST_BASIC>
4.997281373508824

> <JCHEM_POLAR_SURFACE_AREA>
372.18999999999994

> <JCHEM_REFRACTIVITY>
117.56009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Pentaphosphate

$$$$


name: 3IB
definition_checksum: e4e9541d1835b150be8ce4cf8b589e56
format: sdf
definition:
3IB
  Mrv0541 02231216252D          

 15 16  0  0  0  0            999 V2000
   -1.9615    0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.3829    0.0000 O   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
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02740

> <SMILES>
OC(=O)CCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

> <INCHI_KEY>
InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.026626400879763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
203.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1H-indol-3-yl)butanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.5988934283333327

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
203.2371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.171275210037287

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861797772063651

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
57.6541

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-3-butyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Indolebutyric Acid

$$$$


definition_checksum: a1c84bfbfc5208b12f34fc2d73def079
format: sdf
definition:
  Mrv0541 02231216252D          

 29 32  0  0  0  0            999 V2000
   -4.8171    0.6320    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
   -3.7565    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -1.4289   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 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
 20 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
 19 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02741

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)

> <INCHI_KEY>
InChIKey=RWYREGSYPCNZTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76293406466041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
386.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H26O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.706045156666667

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MASS>
386.4828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9882315569430715

> <JCHEM_PKA_STRONGEST_BASIC>
-7.455146103635045

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
115.86949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonyl]naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CD564

$$$$


definition_checksum: 7d12dd60c193f25cd4c6465aaf7bd517
format: sdf
definition:
  Mrv0541 02231216252D          

 16 17  0  0  1  0            999 V2000
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  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  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 10 16  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02742

> <SMILES>
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2NC(=O)C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=OIURYJWYVIAOCW-VFUOTHLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.449135084446773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
232.069536126

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-octahydroimidazolidino[1,2-a]pyridine-2,3-dione

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-3.745120184

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
232.1907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707317412250248

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.940487876299418

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7973834143597296

> <JCHEM_POLAR_SURFACE_AREA>
130.33

> <JCHEM_REFRACTIVITY>
47.422700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kifunensine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kifunensine

$$$$


definition_checksum: 39bc5b01cf92f8226f0e958751f767e9
format: sdf
definition:
  Mrv0541 02231216252D          

 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  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  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  1  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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02743

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

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

> <INCHI_KEY>
InChIKey=GUBGYTABKSRVRQ-AEDSEYDFSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.189823743912232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
342.2965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173689317234608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannobiose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02743

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-1,4-Galactobioside

$$$$


definition_checksum: 2c7692ffcb2da7b69396fd517993bf5b
format: sdf
definition:
  Mrv0541 02231216252D          

 30 33  0  0  1  0            999 V2000
   -4.7121   -6.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -6.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -6.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845   -4.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -3.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -4.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -3.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -2.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 14 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 30  2  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02744

> <SMILES>
NC(=N)C1=CC=C(O)C(CN2CC[C@H](NS(=O)(=O)C3=CC4=C(S3)C=CC=N4)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=PQJGWYQPOHCEDO-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.04493730534236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
445.087845501

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N5O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-{[(3S)-2-oxo-3-{thieno[3,2-b]pyridine-2-sulfonamido}pyrrolidin-1-yl]methyl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.0743277427562376

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
445.515

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.670951748960626

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.545281617380714

> <JCHEM_PKA_STRONGEST_BASIC>
12.739277223378409

> <JCHEM_POLAR_SURFACE_AREA>
149.46999999999997

> <JCHEM_REFRACTIVITY>
121.6916

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-{[(3S)-2-oxo-3-{thieno[3,2-b]pyridine-2-sulfonamido}pyrrolidin-1-yl]methyl}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RPR131247

$$$$


definition_checksum: 21850364b841943f6f193ded9d71460f
format: sdf
definition:
  Mrv0541 02231216262D          

 17 18  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    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 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
    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
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02745

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=DRTQHJPVMGBUCF-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.748949563858673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
244.069536126

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.415242141666667

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
244.2014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.620123384629313

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.700740441527786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802996389517045

> <JCHEM_POLAR_SURFACE_AREA>
119.32999999999998

> <JCHEM_REFRACTIVITY>
52.56559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine

$$$$


definition_checksum: bb8e701822eb77a12aa745c391f3d584
format: sdf
definition:
  Mrv0541 02231216262D          

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

> <DATABASE_ID>
DB02746

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <INCHI_KEY>
InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.94689103596764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
166.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.2884116319999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
166.1308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.488012703021749

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9412111090751636

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
40.5704

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phthalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phthalic Acid

$$$$


definition_checksum: eec7bf67753b6ec130b7b3919dfe76fa
format: sdf
definition:
  Mrv0541 02231216262D          

 35 36  0  0  1  0            999 V2000
   10.6794   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876   -3.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3681   -3.3267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -4.0838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5320   -4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515   -4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8433   -5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6628   -5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1545   -5.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -6.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0072   -6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   -6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207   -4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8929   -4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -3.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -3.6106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4177   -2.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -1.0555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5816   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620   -4.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -5.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   -5.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372   -6.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094   -7.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -7.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -6.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -5.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0237   -1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350   -2.3804    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02747

> <SMILES>
C[C@@H](N[C@H](CCC1=CC=CC=C1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=HDGWGGCPTVXRNA-DUXKGJEZSA-O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.33863975542384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
483.271978638

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C25H35N6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino({[(4R)-4-[(2R)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanamido]-4-(phenylcarbamoyl)butyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.33698841426522114

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
483.5832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.613572279160447

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.169774407524949

> <JCHEM_PKA_STRONGEST_BASIC>
11.852020403181063

> <JCHEM_POLAR_SURFACE_AREA>
171.17

> <JCHEM_REFRACTIVITY>
144.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino({[(4R)-4-[(2R)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanamido]-4-(phenylcarbamoyl)butyl]amino})methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(R-Carboxy-Ethyl)-Alpha-(S)-(2-Phenylethyl)Glycyl-L-Arginine-N-Phenylamide

$$$$


name: PMA
definition_checksum: 9fa537b3b5b91affb94d31423d3d9079
format: sdf
definition:
PMA
  Mrv0541 02231216262D          

 18 18  0  0  0  0            999 V2000
    0.6434    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02749

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
InChIKey=CYIDZMCFTVVTJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34789111843894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
254.006267168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,2,4,5-tetracarboxylic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.6035774479999999

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
254.1498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9337820447367418

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9656530440800761

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
55.082800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyromellitic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyromellitic Acid

$$$$


definition_checksum: ca3f96e51662f53af0bf4625667c76b6
format: sdf
definition:
  Mrv0541 02231216262D          

  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 Hg  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
    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>
DB02750

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/p-1/t2-;;/m1../s1

> <INCHI_KEY>
InChIKey=OMYFBIZVJYGJJA-YBBRRFGFSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.589756799401787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
337.006024831

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9HgNO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(methylmercurio)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-3.4022713736303194

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
335.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7592205635250164

> <JCHEM_PKA_STRONGEST_BASIC>
9.205335706107192

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
33.216

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[(methylmercurio)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(Methylmercury)-L-Cysteine

$$$$


definition_checksum: 8a2b208a7af0d2523f11b5b0f3bd94a7
format: sdf
definition:
  Mrv0541 02231216262D          

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

> <DATABASE_ID>
DB02751

> <SMILES>
NC(=N)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

> <INCHI_KEY>
InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.445075102512387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
117.053826483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carbamimidamidoacetic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-3.1262055894355907

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
117.1066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3686966251675314

> <JCHEM_PKA_STRONGEST_BASIC>
12.241335630709775

> <JCHEM_POLAR_SURFACE_AREA>
99.20000000000002

> <JCHEM_REFRACTIVITY>
36.718

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycocyamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[Amino(Imino)Methyl]Glycine

$$$$


name: TPR
definition_checksum: a3d9f03ea83a21673a9f021c3c5b65e3
format: sdf
definition:
TPR
  Mrv0541 02231216262D          

 19 20  0  0  0  0            999 V2000
    1.8014    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -1.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -0.1727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3915    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 19  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02752

> <SMILES>
[H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=CGPHGPCHVUSFFA-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.745314297132637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
269.072178663

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-[(4-methylbenzene)sulfonyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.6357871689999999

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
269.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207482566358276

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
66.4214

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tosyl-D-Proline

$$$$


definition_checksum: 932204ce6b941823f2f3b1845b293c73
format: sdf
definition:
  Mrv0541 02231216262D          

 19 21  0  0  1  0            999 V2000
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02753

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CNC2=[Se]

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=MXLAAGNIPFEHEI-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.908351299854125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
332.00237672

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N4O4Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purine-6-selone

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-2.5055000000000005

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
331.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.892623291906265

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.273439075169298

> <JCHEM_PKA_STRONGEST_BASIC>
1.3344428145536442

> <JCHEM_POLAR_SURFACE_AREA>
112.13

> <JCHEM_REFRACTIVITY>
73.00379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenoinosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selenoinosine

$$$$


name: PU3
definition_checksum: 4d221a7fbcccc6ae556567b81de42a2e
format: sdf
definition:
PU3
  Mrv0541 02231216262D          

 27 29  0  0  0  0            999 V2000
   -0.4821    3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    2.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    0.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    0.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -2.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -3.6603    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
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  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
 17 22  1  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  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02754

> <SMILES>
CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)

> <INCHI_KEY>
InChIKey=TUOSCZDRWRYPRS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.289772799427965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
371.195739691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.5009531036666672

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
371.4335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.59558603642329

> <JCHEM_PKA_STRONGEST_BASIC>
5.065494718568119

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
103.92179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine

$$$$


definition_checksum: 48f263a1e4b790e91b3a4a85db1bed71
format: sdf
definition:
  Mrv0541 02231216262D          

 38 40  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  1  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
   -2.8579   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    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   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743  -12.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993  -10.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302  -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  2  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  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  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  6  0  0  0
 18 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  6  0  0  0
  9 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02755

> <SMILES>
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=HDQMHAJOIVYOIP-QPBMUXFQSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
51.783337190117415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
584.135365386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H33O19P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-6.5977765406666675

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
584.417

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248732541859677

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148948756503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245451738277

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
111.62290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-6-{[(2S,3S,4R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-3 Sugar Ring of Pentamannosyl 6-Phosphate

$$$$


definition_checksum: 5018962998c5a0e2b6f70d6bf36545b2
format: sdf
definition:
  Mrv0541 02231216262D          

 13 15  0  0  0  0            999 V2000
   -1.5558    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02756

> <SMILES>
O=C1CCC2=CC=CC3=C2N1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2

> <INCHI_KEY>
InChIKey=XRJLAOUDSILTFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.78977771088972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
173.084063979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-11-one

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.4205734269999997

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MASS>
173.2111

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4964955335292154

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
50.61140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyroquilon

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,5,6-Tetrahydro-4h-Pyrrolo(3,2,1-Ij)Quinolin-4-One

$$$$


definition_checksum: 2ea748fbe80b4365fdff14bee8665ded
format: sdf
definition:
  Mrv0541 02231216262D          

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

> <DATABASE_ID>
DB02757

> <SMILES>
N1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

> <INCHI_KEY>
InChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.529025847093586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
68.037448138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazole

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.277429808

> <ALOGPS_LOGS>
0.85

> <JCHEM_MASS>
68.0773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62622177034995

> <JCHEM_PKA_STRONGEST_BASIC>
2.1688885618093927

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
19.7454

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrazole

$$$$


name: IOP
definition_checksum: d4293f29b1bf1fe14c0020259116ed8d
format: sdf
definition:
IOP
  Mrv0541 02231216262D          

 14 15  0  0  0  0            999 V2000
   -1.6003    1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    2.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  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
  9 14  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02758

> <SMILES>
OC(=O)CCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

> <INCHI_KEY>
InChIKey=GOLXRNDWAUTYKT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.000414718578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
189.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.154324763333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
189.2105

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.175193522886932

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8029322038078455

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
53.05310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indolylpropionic Acid

$$$$


definition_checksum: c228263d9b5646ac342a17be48ab40c2
format: sdf
definition:
  Mrv0541 02231216262D          

 41 44  0  0  1  0            999 V2000
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02759

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m0/s1

> <INCHI_KEY>
InChIKey=UPSFMJHZUCSEHU-IWMPZAEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04973150206067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
582.206089184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H34N2O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.835785227666665

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
582.5538

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.24565792939077

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748206110738382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7819860733957548

> <JCHEM_POLAR_SURFACE_AREA>
222.56999999999996

> <JCHEM_REFRACTIVITY>
134.5718

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylumbelliferyl Chitobiose

$$$$


definition_checksum: b72b5f6899a5e0290ff571ee5e3393bf
format: sdf
definition:
  Mrv0541 02231216262D          

 20 19  0  0  1  0            999 V2000
    6.3789   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02760

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

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

> <INCHI_KEY>
InChIKey=WOYYTQHMNDWRCW-ZXXMMSQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
26.00532007498493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.011699

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16O12P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.977150911333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
342.1316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7929659147450314

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1909140965517437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5392164382487437

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
60.1494

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-Di-O-Phosphono-D-Allitol

$$$$


definition_checksum: 2ecc4c941616e5bced790d128432d1eb
format: sdf
definition:
  Mrv0541 02231216262D          

  8  7  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 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>
DB02761

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=XBKONSCREBSMCS-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.303144702994363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
152.991819853

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-disulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.4268166982934516

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
153.223

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.604394519018404

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0417635608407756

> <JCHEM_PKA_STRONGEST_BASIC>
8.901312913994765

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
33.9917

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-mercaptocysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Mercaptocysteine

$$$$


name: 772
definition_checksum: f1274ee469e3cc4dba5c861d927faed1
format: sdf
definition:
772
  Mrv0541 02231216262D          

 17 18  0  0  0  0            999 V2000
   -1.4222   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.5403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    1.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  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
 12 17  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02762

> <SMILES>
OP(O)(=O)OC1=CC=CC2=CC=C(N=C12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)

> <INCHI_KEY>
InChIKey=NQLPTOOPFMPCHQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.396203120492935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.014343234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7N2O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-cyanoquinolin-8-yl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.415416518

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
250.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.693575647203192

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7246330405356445

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6556902977972139

> <JCHEM_POLAR_SURFACE_AREA>
103.44000000000001

> <JCHEM_REFRACTIVITY>
58.182700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-cyanoquinolin-8-yl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU79072

$$$$


definition_checksum: 49fc2c3222682aa6928885bd3f3f01b9
format: sdf
definition:
  Mrv0541 02231216262D          

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

> <DATABASE_ID>
DB02763

> <SMILES>
OC(=O)C1=CC(S)=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)

> <INCHI_KEY>
InChIKey=GANZODCWZFAEGN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37595118420083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.993928343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitro-5-sulfanylbenzoic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.6640200929999998

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
199.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.222245000174914

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1859486842803797

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
48.64870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nitro-5-sulfanylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Mercapto-2-Nitro-Benzoic Acid

$$$$


definition_checksum: f63c5de1a2fccaccbfd6a28c5e34f411
format: sdf
definition:
  Mrv0541 02231216262D          

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

> <DATABASE_ID>
DB02764

> <SMILES>
CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.296085201721718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.1311378926666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
86.1754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.4082

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexane

$$$$


definition_checksum: 1bbdd5f157228c448cc7491d53ea33e8
format: sdf
definition:
  Mrv0541 02231216262D          

 14 15  0  0  1  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02765

> <SMILES>
C[C@@H](O)CN1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=MJZYTEBKXLVLMY-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.221914880202988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
193.096359999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(6-amino-9H-purin-9-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.5808636516666668

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
193.2058

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.593543693198747

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.166710362189768

> <JCHEM_PKA_STRONGEST_BASIC>
5.124508163524939

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
52.2071

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(6-aminopurin-9-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Hydroxypropyladenine, R-Isomer

$$$$


name: ZFB
definition_checksum: d6ac47483941e346b40cf6f1ee5d03a6
format: sdf
definition:
ZFB
  Mrv0541 02231216262D          

 25 26  0  0  0  0            999 V2000
   -0.3660    0.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065   -2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9843   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -0.6974    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8746   -1.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530   -0.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  1  1  1  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  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02766

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m0/s1

> <INCHI_KEY>
InChIKey=VLIGBVLLNSWVMI-INIZCTEOSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.000856912324195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.134816457

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C18H18N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.5935355019999995

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
324.3538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.991905161771143

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.72624157036272

> <JCHEM_PKA_STRONGEST_BASIC>
-9.02476409220334

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
109.71480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium

$$$$


name: FTT
definition_checksum: c2295c1c7d3f8093cd7841ed53cefe97
format: sdf
definition:
FTT
  Mrv0541 02231216262D          

 18 17  0  0  0  0            999 V2000
   -4.6445    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5010   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  1  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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>
DB02767

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=ATRNZOYKSNPPBF-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.856556396012678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
244.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxytetradecanoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.136634380666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
244.3703

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.3971

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-3-hydroxyte

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxy-Myristic Acid

$$$$


definition_checksum: 8cd14adfafd1712dbfb24b5d6bf2978f
format: sdf
definition:
  Mrv0541 02231216262D          

  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 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02768

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3

> <INCHI_KEY>
InChIKey=RUPAXCPQAAOIPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.930656057010788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
102.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl formate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.9278092813333334

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MASS>
102.1317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832106996418385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.727900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl formate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tert-Butyloxycarbonyl Group

$$$$


definition_checksum: 344042a00e12386394dfc3cf85885190
format: sdf
definition:
  Mrv0541 02231216272D          

 23 25  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.4463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5683    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 11  6  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02770

> <SMILES>
NC1=NC=C2N(C=NC2=N1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=UDRQVOJQMHZSIM-XZMZPDFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.725729762106546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
347.063084339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(2-amino-7H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.713435034984218

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
347.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.288146149363769

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254493954250227

> <JCHEM_PKA_STRONGEST_BASIC>
5.169538437724046

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
75.32120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Alpha-D-Ribofuranosyl-2-Aminopurine-5'-Phosphate

$$$$


definition_checksum: 09dff5001431da9912642695219097ae
format: sdf
definition:
  Mrv0541 02231216272D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02771

> <SMILES>
CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
InChIKey=SNRUBQQJIBEYMU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.829912973386918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
170.203450832

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H26

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecane

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
5.798549882666666

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MASS>
170.3348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.014199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dodecane

$$$$


definition_checksum: 24ab93666571af4d1196d4459780d2f2
format: sdf
definition:
  Mrv0541 02231216272D          

 23 24  0  0  1  0            999 V2000
    1.8370   -0.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0319    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0938    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1978    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    1.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7484   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5432   -1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    0.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0979    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.9140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103    2.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6242    2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1341    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  6  0  0  0
  8  9  1  0  0  0  0
  7 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
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02772

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m0/s1

> <INCHI_KEY>
InChIKey=CZMRCDWAGMRECN-MTNNYNCSSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.32225456395009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.38

> <JCHEM_MASS>
342.2965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.393795156229878

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.77409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sucrose

$$$$


name: 34C
definition_checksum: e4a5c95f3fabedb0dc3422ebbd52fd63
format: sdf
definition:
34C
  Mrv0541 02231216272D          

 15 15  0  0  0  0            999 V2000
    2.2834    0.2792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    1.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -3.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -2.1958    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02773

> <SMILES>
CCCOC1=CC=C(CC(O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=QEJHPAGTOOIBFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.124908874997296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.055321989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-chloro-4-propoxyphenyl)acetic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.936697865666667

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
228.672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6915431163961228

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894185808744882

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.90620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-chloro-4-propoxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid

$$$$


definition_checksum: 917765ff7e6d9ad1fe9b6d20c5d61b2a
format: sdf
definition:
  Mrv0541 02231216272D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02774

> <SMILES>
OCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

> <INCHI_KEY>
InChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.154905089871434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,3-diol

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.1487193416666668

> <ALOGPS_LOGS>
1.05

> <JCHEM_MASS>
76.0944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.301568215730207

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.599171219017617

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4050519886982684

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
19.418999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-propandiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Propandiol

$$$$


definition_checksum: bd8fd43ec62429f3c6998916b75abd87
format: sdf
definition:
  Mrv0541 02231216272D          

 20 19  0  0  0  0            999 V2000
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02776

> <SMILES>
CCCCCCCCCCCCCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)

> <INCHI_KEY>
InChIKey=SSILHZFTFWOUJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81677128127564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.222865644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H34O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecane-1-sulfonic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
5.8505386433333335

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MASS>
306.504

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5855427919457954

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
85.74089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexadecanosulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hexadecanosulfonic Acid

$$$$


definition_checksum: 960f36377abe1bcab0bb9db5362e8d14
format: sdf
definition:
  Mrv0541 02231216272D          

 42 41  0  0  1  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4237    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    7.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    6.5112    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   23.5342    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8842    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    5.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    4.0362    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.8677    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6927    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 16 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02777

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m0/s1

> <INCHI_KEY>
InChIKey=IJFVSSZAOYLHEE-PMERELPUSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.27137411128805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
622.444779573

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C32H65NO8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.557247059194922

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MASS>
622.8342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
180.17879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diundecyl Phosphatidyl Choline

$$$$


definition_checksum: 1e3240ca3d96ca7c5acaadf43e093bf7
format: sdf
definition:
  Mrv0541 02231216272D          

 19 19  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  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.7589    0.0000 O   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
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    3.1768    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  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02778

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=WSMBXSQDFPTODV-BXKVDMCESA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.63160328652376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
324.001134314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O11P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-2.8154473389999994

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
324.1163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5311084870672373

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9290538305142118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645146155546091

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
56.639300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-Anhydroglucitol-1,6-Biphosphate

$$$$


name: CAT
definition_checksum: a2f7df44d7b4c47f68c27c7c960abef3
format: sdf
definition:
CAT
  Mrv0541 02231216272D          

 16 15  0  0  0  0            999 V2000
    2.7877   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3575   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.1149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02779

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=VICYBMUVWHJEFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.509352446940916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.269125093

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H34N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyltrimethylazanium

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.9082811838615883

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MASS>
228.4372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
86.58330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecane-trimethylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dodecane-Trimethylamine

$$$$


definition_checksum: 497a930081f42f483ec3553333171bf6
format: sdf
definition:
  Mrv0541 02231216272D          

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

> <DATABASE_ID>
DB02780

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c5-1-3(2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=FYPWENBLKGNTDQ-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.335236089672634

> <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)-3-amino-2-(sulfanylmethyl)propanoic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.6601752608441496

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
135.185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.897117161570272

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.001017121701252

> <JCHEM_PKA_STRONGEST_BASIC>
10.56221105829688

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
33.0806

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-3-cysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-3-Cysteine

$$$$


definition_checksum: eeb99e955cad1d9730ab4c55d69d01e0
format: sdf
definition:
  Mrv0541 02231216272D          

 21 21  0  0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 12 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02783

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNOCC(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

> <INCHI_KEY>
InChIKey=QYKRUCBLHROXCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.92100893698197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
322.056601978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-3.7153477767979157

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
322.2085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8622360600018593

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.710093589720569

> <JCHEM_PKA_STRONGEST_BASIC>
4.994165430868646

> <JCHEM_POLAR_SURFACE_AREA>
158.44

> <JCHEM_REFRACTIVITY>
79.46

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02783

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate

$$$$


definition_checksum: 172bde4b934050046471da80731622bd
format: sdf
definition:
  Mrv0541 02231216272D          

 30 30  0  0  1  0            999 V2000
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 N   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   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    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   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   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
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 N   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
    6.4302   -7.0125    0.0000 O   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   -7.8375    0.0000 O   0  0  0  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
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  2  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02784

> <SMILES>
OC[C@@H](NC(=O)CCNC(=O)CBr)C(=O)NCCC1=CC=C(NC(=O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=IYAWTDCWUJJPHZ-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.588340089156134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
486.075011757

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23BrN4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-{2-[(2R)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-1.3250338223333333

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
487.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.557140939006992

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7920684629442754

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0033244049600634

> <JCHEM_POLAR_SURFACE_AREA>
173.92999999999998

> <JCHEM_REFRACTIVITY>
109.46879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-{2-[(2R)-2-[3-(2-bromoacetamido)propanamido]-3-hydroxypropanamido]ethyl}phenyl)carbamoyl]formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2-{2-[3-(2-Bromo-Acetylamino)-Propionylamino]-3-Hydroxy-Propionylamino}-Ethyl)-Phenyl]-Oxalamic Acid

$$$$


definition_checksum: 3db213b98d25589cabe7ca6fabe927d7
format: sdf
definition:
  Mrv0541 02231216272D          

 51 55  0  0  1  0            999 V2000
    0.4281   -3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -3.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9920   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0870   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    4.4783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 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  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 31 44  1  0  0  0  0
 11 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02785

> <SMILES>
C[C@@H]1CC[C@H](O)[C@H]1NC(=O)[C@H](C[C@@H](O)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)C(=O)C1=CN=C(N2CCN(C)CC2)C(Cl)=N1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31+/m1/s1

> <INCHI_KEY>
InChIKey=SQZXWXXIPWXBCL-OJZNMFIDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
79.43848849939485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
726.398394617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H55ClN8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R,4S)-4-benzyl-2-hydroxy-4-{[(1S,2S,5R)-2-hydroxy-5-methylcyclopentyl]carbamoyl}butyl]-N-tert-butyl-4-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}piperazine-2-carboxamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.159524570666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
727.336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.499758086755207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.929498308998738

> <JCHEM_PKA_STRONGEST_BASIC>
6.423853916311685

> <JCHEM_POLAR_SURFACE_AREA>
154.46999999999997

> <JCHEM_REFRACTIVITY>
199.04399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2R,4S)-4-benzyl-2-hydroxy-4-{[(1S,2S,5R)-2-hydroxy-5-methylcyclopentyl]carbamoyl}butyl]-N-tert-butyl-4-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}piperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2(S)-Cyclopentyl-1(R)-Hydroxy-3(R)Methyl]-5-[(2(S)-Tertiary-Butylamino-Carbonyl)-4-(N1-(2)-(N-Methylpiperazinyl)-3-Chloro-Pyrazinyl-5-Carbonyl)-Piperazino]-4(S)-Hydroxy-2(R)-Phenylmethyl-Pentanamide

$$$$


definition_checksum: a5df039d6db40df6009d97e0350ae5bc
format: sdf
definition:
  Mrv0541 02231216272D          

 13 13  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
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 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 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02786

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m0/s1

> <INCHI_KEY>
InChIKey=DGZQZSSRYAJDAX-KZLJYQGOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.431956824923391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
192.043401603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9FO5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.8222785973333337

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MASS>
192.1418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.477864324839125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.386915067072175

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2680248037817456

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.3237

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02786

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Anhydro-3-Fluoro-Quinic Acid

$$$$


definition_checksum: b13f5999baa8ef8a88cb6f2bcd72bc6f
format: sdf
definition:
  Mrv0541 02231216272D          

 15 14  0  0  1  0            999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02787

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=OUBSZQOZVSSBQR-SHGPDSBTSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.139075316149565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
225.121237345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H19NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-5-{[(1S)-1-hydroxyethyl]amino}hexane-1,2,3,4,6-pentol

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-3.754788437666667

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MASS>
225.2396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.696247932832616

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.784081731029428

> <JCHEM_PKA_STRONGEST_BASIC>
7.74690950924978

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
50.779799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylmannosaminitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetylmannosaminitol

$$$$


definition_checksum: 7b773674019d500a148c74be7e5183eb
format: sdf
definition:
  Mrv0541 02231216272D          

  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>
DB02788

> <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>
DB02788

> <DRUG_GROUPS>
experimental

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

$$$$


name: PLO
definition_checksum: 1fc5ef64a9e020b2bd66abd601a60930
format: sdf
definition:
PLO
  Mrv0541 02231216272D          

 28 31  0  0  0  0            999 V2000
    1.7642   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6688    0.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.7003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4203    0.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2324    0.2148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1400   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -0.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9237    0.5551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5750    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -0.1940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5638   -0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    0.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880    1.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.7226    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
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 24  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 11 20  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 27  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 18 28  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02789

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=ORNBQBCIOKFOEO-QGVNFLHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05097077416449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
316.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.581358452666668

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
316.4776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403038799839706

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972432940071755

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.7567

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnenolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pregnenolone

$$$$


definition_checksum: 34596a3f58082aec0a9143bb7e1ec14e
format: sdf
definition:
  Mrv0541 02231216272D          

 31 33  0  0  1  0            999 V2000
   -0.7495   -2.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -3.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2763   -3.9282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5619   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.3407    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.2796   -3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -5.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -4.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -4.3407    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -5.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -5.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -4.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1695   -2.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5051   -2.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -3.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -3.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -3.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -2.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  6  0  0  0
 21 24  1  1  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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02790

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CO[P@](O)(=O)O[P@@](O)(=O)OC1=CC=CC=C1)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/t10-,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=ZHUWBKDWWGKIEN-SCUASFONSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.73037418404556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
480.033497074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O12P2

> <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(phenoxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.9246874806666663

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
480.2571

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.101816855133223

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6293408231242008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628428465

> <JCHEM_POLAR_SURFACE_AREA>
201.39

> <JCHEM_REFRACTIVITY>
98.57130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenyl-Uridine-5'-Diphosphate

$$$$


definition_checksum: 9a2ea9cd3540babaa9564908810f44fa
format: sdf
definition:
  Mrv0541 02231216272D          

 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 P   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
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   -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>
DB02791

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H20P/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=USFPINLPPFWTJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57031916061468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
339.130262152

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C24H20P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraphenylphosphanium

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
6.078193472

> <ALOGPS_LOGS>
-7.92

> <JCHEM_MASS>
339.3894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
107.09720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraphenylphosphonium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetraphenylphosphonium

$$$$


definition_checksum: 9c6061b335817d7b78d4a0a335242b17
format: sdf
definition:
  Mrv0541 02231216272D          

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    3.6033   -2.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -2.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -0.8092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -0.2793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0503   -0.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 28 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 34 44  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 21  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
 11 63  1  0  0  0  0
 63 64  2  0  0  0  0
 49 65  1  1  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  2  0  0  0  0
 65 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  2  0  0  0  0
 72 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 45 82  1  0  0  0  0
 82 83  2  0  0  0  0
 80 84  1  1  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 23 87  2  0  0  0  0
 19 87  1  0  0  0  0
 87 88  1  0  0  0  0
 17 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 14 91  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02792

> <SMILES>
CN[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)(N)C(O)(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(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33-,34-,42+,44-,45-,46-,47-,48-,49-,51+,59-/m1/s1

> <INCHI_KEY>
InChIKey=ABWSMPORYONAHZ-MLCXWKRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
125.04905878870262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1301.372290979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C60H65Cl2N9O20

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,18R,19R,22R,25R,28R,40R)-2-{[(2R,4R,6R)-4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)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-pentadecaene-40-carboxylic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-2.935024037954679

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
1303.112

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.31871395110269

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9876362267047436

> <JCHEM_PKA_STRONGEST_BASIC>
8.750475720675153

> <JCHEM_POLAR_SURFACE_AREA>
471.57

> <JCHEM_REFRACTIVITY>
315.9314000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deglucobalhimycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deglucobalhimycin

$$$$


definition_checksum: 875438a26fe2e7a9e02cd63302be7622
format: sdf
definition:
  Mrv0541 02231216282D          

 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  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  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 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    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    3.7125    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 O   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
  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02793

> <SMILES>
O[C@@H]1[C@H](C=CC=C1OC(=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,6,8,11H,1H2,(H,12,13)(H,14,15)/t6-,8+/m0/s1

> <INCHI_KEY>
InChIKey=QRKPDBWHNQBKDO-POYBYMJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.05360268106566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
226.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6R)-5-[(1-carboxyeth-1-en-1-yl)oxy]-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-0.46404236099999996

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
226.1828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.099631123822932

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3132447424677607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5327617211647153

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
55.08160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isochorismic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isochorismic Acid

$$$$


definition_checksum: 13b1d4da8ed5ae52e133c2f83220aff4
format: sdf
definition:
  Mrv0541 02231216282D          

 52 55  0  0  1  0            999 V2000
   -3.7086    4.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    4.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745    3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    2.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    1.7719    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
   -0.8630    0.4260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6745    0.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    0.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    2.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    1.8660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9803    2.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    3.1005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7457    3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    4.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    5.1025    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    5.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    5.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    2.5661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1131    2.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.8032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4300    1.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -3.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -3.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -3.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1597   -4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -5.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338   -6.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -4.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -4.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -5.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -4.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    3.3750    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 15 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  1  0  0  0
 10 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  8 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02794

> <SMILES>
NC1=NC(O)=C2C=C(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]3O)C3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)C=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24-,27-,30-/m1/s1

> <INCHI_KEY>
InChIKey=QZUCAWXKEZPFBV-RCQHZQLASA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
70.70998742898911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
752.205451056

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37N6O15P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-3.3477758924962053

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
752.6197

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.835367690626883

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0964665064570607

> <JCHEM_PKA_STRONGEST_BASIC>
8.155531665462453

> <JCHEM_POLAR_SURFACE_AREA>
353.5399999999999

> <JCHEM_REFRACTIVITY>
174.92900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02794

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hydroxy-Quinazolin-6-Yl]-Propanylamino]-Acetamide

$$$$


definition_checksum: 21726dbe04daa9ab2c1b00e1cede2462
format: sdf
definition:
  Mrv0541 02231216282D          

 11 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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>
DB02795

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.987426796627249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
152.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxybenzoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.4731574583333336

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MASS>
152.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.366688111140357

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845611234615028

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.7774

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-anisic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02795

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P-Anisic Acid

$$$$


definition_checksum: 490dba43d80cd55dca3f005d0a4f3bb4
format: sdf
definition:
  Mrv0541 02231216282D          

 19 21  0  0  1  0            999 V2000
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  4  0  0  0  0
 13 19  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02796

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1cnc2c1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,15-17H,2H2,(H,13,14,18)/t5-,8-,9+,10-/m0/s1

> <INCHI_KEY>
InChIKey=GPJICFPVOAERJL-RAWIJENESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.77506140433787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.077695509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N3O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-2.7588600230000004

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
266.2301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.662431427843359

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.948410630195841

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5481415796175613

> <JCHEM_POLAR_SURFACE_AREA>
128.56

> <JCHEM_REFRACTIVITY>
59.83039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-deazainosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Deazainosine

$$$$


definition_checksum: 4e2e10a07d1d4cc9d11da40674abd303
format: sdf
definition:
  Mrv0541 02231216282D          

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

> <DATABASE_ID>
DB02797

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H

> <INCHI_KEY>
InChIKey=ZNRGSYUVFVNSAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.224128016451274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.038988151

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6BNO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-nitrophenyl)boronic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
1.5933999999999995

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
166.927

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.725264968566027

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.487183767592784

> <JCHEM_PKA_STRONGEST_BASIC>
-5.515835299951491

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
37.928200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitrophenylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Nitrophenylboronic Acid

$$$$


definition_checksum: ec923cce8cd4b9091d5efc9e4b824dc3
format: sdf
definition:
  Mrv0541 02231216282D          

 23 25  0  0  1  0            999 V2000
   -0.1857    5.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02798

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=PXSSQXBLDTZHLF-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.962550887445776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
345.083819781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N5O6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-4.908845420286293

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
345.2484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457224835812546

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4078573423416239

> <JCHEM_PKA_STRONGEST_BASIC>
4.98855457656632

> <JCHEM_POLAR_SURFACE_AREA>
165.84

> <JCHEM_REFRACTIVITY>
76.59459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02798

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Methylene Adenosine Monophosphate

$$$$


name: MDC
definition_checksum: 8f3102a07ebbf39a10ba7c865dae63b5
format: sdf
definition:
MDC
  Mrv0541 02231216282D          

 28 30  0  0  0  0            999 V2000
   -4.2209    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.9646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -2.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218    0.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6218    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    1.5104    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02799

> <SMILES>
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)N\C=C/N1C(=O)CCC1=O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-

> <INCHI_KEY>
InChIKey=OJBZDUMTXGGVSP-KTKRTIGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14131772066475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.148120797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxo-2H-chromene-3-carboxamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
0.7417403116666668

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
383.3978

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.26070611179885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.66433894991366

> <JCHEM_PKA_STRONGEST_BASIC>
4.155103720475827

> <JCHEM_POLAR_SURFACE_AREA>
96.02

> <JCHEM_REFRACTIVITY>
102.85430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02799

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide

$$$$


definition_checksum: 7101482e417a5273254b394d4fe57ad1
format: sdf
definition:
  Mrv0541 02231216282D          

 34 36  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  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
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  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
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 11 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02800

> <SMILES>
NC1=NC(=O)C2=C(N1)N=C[C@@H](CNC1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=IIEPLRAFVCMHQF-CHWSQXEVSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
45.796080191472846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
473.165896125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N7O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[4-({[(6R)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-3.974888307963167

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
473.4393

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.139085646138282

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.375093888208346

> <JCHEM_PKA_STRONGEST_BASIC>
5.217463544947155

> <JCHEM_POLAR_SURFACE_AREA>
219.03999999999996

> <JCHEM_REFRACTIVITY>
127.24679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-({[(6R)-2-amino-5-(hydroxymethyl)-4-oxo-1,6-dihydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02800

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxymethylene-6-Hydrofolic Acid

$$$$


definition_checksum: d38cdc09a5fc1b0ae2f1cf03b3069325
format: sdf
definition:
  Mrv0541 02231216282D          

 12 12  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
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 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  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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02801

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m0/s1

> <INCHI_KEY>
InChIKey=VTEDVYGIJPLVFF-KZLJYQGOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.349705783233725

> <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,4S,5S)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-1.5976989563333335

> <ALOGPS_LOGS>
0.24

> <JCHEM_MASS>
174.1513

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.20967739898779

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4867504905676534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2253384612143883

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
39.1959

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3 -anhydro-quinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02801

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3 -Anhydro-Quinic Acid

$$$$


definition_checksum: e28af4992fbe04b7f9d6b36c901edd93
format: sdf
definition:
  Mrv0541 02231216282D          

 24 25  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  1  0  0  0
  6 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02802

> <SMILES>
NC(=O)C1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9-,10+,11-,13-/m1/s1

> <INCHI_KEY>
InChIKey=BYSXBFJVGIOFBO-BZNQNGANSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.896660805665746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
344.08558012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.8077631153333331

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
344.2741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.857052159023507

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.137775524722045

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5140921566185344

> <JCHEM_POLAR_SURFACE_AREA>
188.29000000000002

> <JCHEM_REFRACTIVITY>
76.58639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02802

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Aminocarbonyl-3-Nitrophenyl-Alpha-D-Galactopyranose

$$$$


definition_checksum: dfa5dd93e25f5451f8569a3b794d27ed
format: sdf
definition:
  Mrv0541 02231216282D          

 11 11  0  0  1  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   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    2.0625    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
  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  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02803

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1

> <INCHI_KEY>
InChIKey=JHWQMXKQJVAWKI-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.695912845060747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-phenylpropane-1,2-diol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.8642223116666665

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MASS>
152.1904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.752913057948557

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.195508062097375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.940644413922091

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
43.59140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-1,2-propandiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Phenyl-1,2-Propandiol

$$$$


definition_checksum: 040862c4b28c92f29c4b92ec6b291927
format: sdf
definition:
  Mrv0541 02231216282D          

 43 47  0  0  1  0            999 V2000
   -1.8297    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1985   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3281   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -2.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -5.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -6.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -4.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -4.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -4.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 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
  8 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 29 37  1  0  0  0  0
 27 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02804

> <SMILES>
COC1=CC(CN2[C@H](CC3=CC=CC=C3)[C@@H](O)CN(CC3=CC=CC=C3)N(CC3=CC=C(O)C(OC)=C3)C2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31+/m1/s1

> <INCHI_KEY>
InChIKey=PMBZSBGCSQGJAQ-MVSFAKPFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.171477440608875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
583.268235931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H37N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.6984764766666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
583.6741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.228723477920624

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626688898342247

> <JCHEM_PKA_STRONGEST_BASIC>
2.9023294268810083

> <JCHEM_POLAR_SURFACE_AREA>
105.94000000000001

> <JCHEM_REFRACTIVITY>
164.68339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02804

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
A-98881

$$$$


definition_checksum: fa0b5cd415860a55f8b35f4d55ca6cac
format: sdf
definition:
  Mrv0541 02231216282D          

 21 22  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.4890    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
    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
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  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
  5 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02805

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=FOGRQMPFHUHIGU-VXUIKNBNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.161658024582884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
324.035866536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N2O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.538808173

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
324.1813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.906291562288525

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.874778865098297

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813006605658368

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
63.43849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-O-Phosphono-Beta-L-Arabinofuranosyl)Pyrimidine-2,4(1h,3h)-Dione

$$$$


definition_checksum: 2c22caa4c280cd5c16c1cd214dbf043b
format: sdf
definition:
  Mrv0541 02231216282D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02806

> <SMILES>
COCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=XNWFRZJHXBZDAG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.21885211529912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
76.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyethan-1-ol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.5655525769999998

> <ALOGPS_LOGS>
1.03

> <JCHEM_MASS>
76.0944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122038740886559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745420254736219

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
19.304799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxyethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02806

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methoxyethanol

$$$$


