# compounds

definition_checksum: e55276605714da281eb7e1dc82d3bae1
format: sdf
definition:
  Mrv0541 02231216502D          

 22 23  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 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  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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03281

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6+,7-,8-,9+,10-,11+,12+/m0/s1

> <INCHI_KEY>
InChIKey=FDCIWBIYHZDLEG-BBBNVXSOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.674046596926104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
326.121296924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O10

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-3.802736800666667

> <ALOGPS_LOGS>
0.22

> <JCHEM_MASS>
326.2971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.52738344699286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.977920238007796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565257409

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
66.82600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxymaltose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxymaltose

$$$$


definition_checksum: 0f971b6f6c1a9ac6ad4c80a6c0df0371
format: sdf
definition:
  Mrv0541 02231216502D          

 11 11  0  0  1  0            999 V2000
   -1.7861    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.9207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03283

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=SHZGCJCMOBCMKK-KGJVWPDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.279357393102524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724419195509512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.3797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-L-fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-L-fucose

$$$$


definition_checksum: 24e89c865d156f76b04dc8db25e63ecb
format: sdf
definition:
  Mrv0541 02231216502D          

 11 11  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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  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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  5  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>
DB03284

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1,3-4,7-8H,2H2,(H,9,10)/t3-,4-/m1/s1

> <INCHI_KEY>
InChIKey=GQECVRZDTXJRPX-QWWZWVQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.02150063883211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
160.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-1.5091119766666665

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
160.1247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.180406211670636

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.452038444790871

> <JCHEM_PKA_STRONGEST_BASIC>
-3.41460679600129

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
35.121900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R)-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03284

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Anhydro-3-Deoxy-D-Erythro-Hex-2-Enonic Acid

$$$$


definition_checksum: 2ee5617f84becb933e256fbad5c5d248
format: sdf
definition:
  Mrv0541 02231216502D          

 19 20  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03285

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+

> <INCHI_KEY>
InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.656339564551136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
256.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.6296293439999996

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
256.2534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.783879156156637

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.752870401712861

> <JCHEM_PKA_STRONGEST_BASIC>
-5.917849587181597

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
72.8197

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoliquiritigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',4,4'-Trihydroxychalcone

$$$$


definition_checksum: 060085888e254c4e902744c4ebe42a2b
format: sdf
definition:
  Mrv0541 02231216502D          

 17 17  0  0  1  0            999 V2000
   -0.6283    1.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4663    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
    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6804    3.4200    0.0000 N   0  5  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  2  1  6  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
  4 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03286

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N4O6/c8-6(16)7(10-11-9)5(15)4(14)3(13)2(1-12)17-7/h2-6,12-16H,1,8H2/t2-,3-,4+,5-,6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=LAKOUYZWWLMCSL-IEMWZLDZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60993899783492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
250.0913342

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-[(S)-amino(hydroxy)methyl]-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-4.653737700835377

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MASS>
250.2093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.915966355523057

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.915966339841455

> <JCHEM_PKA_STRONGEST_BASIC>
7.50974661064142

> <JCHEM_POLAR_SURFACE_AREA>
165.82999999999998

> <JCHEM_REFRACTIVITY>
51.3032

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-[(S)-amino(hydroxy)methyl]-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03286

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
C-(1-Azido-Alpha-D-Glucopyranosyl) Formamide

$$$$


definition_checksum: b786fd6651a5dee7855092b0b1e9b1e1
format: sdf
definition:
  Mrv0541 02231216502D          

 26 26  0  0  1  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    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    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 12 25  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03287

> <SMILES>
NCCO\C=C\[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,12,17-18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+/t12-/m1/s1

> <INCHI_KEY>
InChIKey=ZYLUFTNLRAGXLR-FXMSTWTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61705744380956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
391.114451207

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N3O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-8.074544261084426

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
391.3135

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.9505491672521718

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0788691147551353

> <JCHEM_PKA_STRONGEST_BASIC>
9.599027991799714

> <JCHEM_POLAR_SURFACE_AREA>
184.45999999999998

> <JCHEM_REFRACTIVITY>
91.08159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoic Acid

$$$$


name: 288
definition_checksum: cfe6a89e6b4ecadb179ce7e61b33493b
format: sdf
definition:
288
  Mrv0541 02231216502D          

 26 28  0  0  0  0            999 V2000
   -3.6758    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    0.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192    1.9733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    0.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    1.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8938   -0.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -2.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    1.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 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  1  1  0  0  0
 15 26  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03288

> <SMILES>
[H][C@@](O)(CNC(=O)C1=CC2=CC(Cl)=CC=C2N1)N(CCO)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=VXABTOCIIZSEPD-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.388857139000855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
365.150619356

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9893904043333328

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
365.854

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.23392912870365

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205110012770769

> <JCHEM_PKA_STRONGEST_BASIC>
7.754956657740764

> <JCHEM_POLAR_SURFACE_AREA>
88.59

> <JCHEM_REFRACTIVITY>
97.55639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl]-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide

$$$$


definition_checksum: 5db894f63a49b7028e43f24f3b2ff526
format: sdf
definition:
  Mrv0541 02231216502D          

 26 27  0  0  1  0            999 V2000
    0.6358    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    2.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9845    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    2.1730    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    0.5216    1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    2.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7961    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03290

> <SMILES>
CC(=O)N[C@H](CC1=CC=CC2=C1C=CC=C2)[B-](O)(O)OC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16+/m0/s1

> <INCHI_KEY>
InChIKey=KJSNEFAXFLDDDR-JKSUJKDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06528322761195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
361.157091912

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C17H22BN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.9091762872810722

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
361.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.67827544197063

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8871620243872131

> <JCHEM_PKA_STRONGEST_BASIC>
8.337582788788389

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
89.6949

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03290

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Naphthyl-1-Acetamido Boronic Acid Alanine

$$$$


definition_checksum: c75b758e836bef9570cd0b6872b4e169
format: sdf
definition:
  Mrv0541 02231216502D          

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

> <DATABASE_ID>
DB03291

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=BXZVZSSSRTUQJP-VFUOTHLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.908174203313852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
179.079372531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.48

> <JCHEM_MASS>
179.1711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.090961409871472

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.316988499160548

> <JCHEM_PKA_STRONGEST_BASIC>
8.18247300515306

> <JCHEM_POLAR_SURFACE_AREA>
116.17000000000002

> <JCHEM_REFRACTIVITY>
37.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03291

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Deoxy-4-Amino-Beta-D-Glucose

$$$$


definition_checksum: 626e1835520542cca659dda449e4a7bf
format: sdf
definition:
  Mrv0541 02231216502D          

 10  9  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 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03292

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=LBTABPSJONFLPO-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.988194788281664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
169.014008883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8NO5P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-3.825907258582544

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MASS>
169.0731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.3032935262741114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3962969931080482

> <JCHEM_PKA_STRONGEST_BASIC>
9.829618218775977

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
31.0815

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-phosphonopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-2-Amino-3-Phosphono-Propionic Acid

$$$$


definition_checksum: 4f39e7abb911b02847fd714837f34e46
format: sdf
definition:
  Mrv0541 02231216502D          

 13 14  0  0  0  0            999 V2000
   -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
   -1.4534   -0.6979    0.0000 O   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
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03293

> <SMILES>
CN1C(=O)NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)

> <INCHI_KEY>
InChIKey=XJEJWDFDVPDMAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.673595864638258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
182.043990078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.32051687

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
182.1368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.560202543180683

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.631349671338191

> <JCHEM_PKA_STRONGEST_BASIC>
-6.233892959177996

> <JCHEM_POLAR_SURFACE_AREA>
90.53999999999999

> <JCHEM_REFRACTIVITY>
50.525299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methyl uric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Methyl Uric Acid

$$$$


name: SG2
definition_checksum: 2323fc8160bbd302ce5341bfe4bdd39b
format: sdf
definition:
SG2
  Mrv0541 02231216502D          

 15 16  0  0  0  0            999 V2000
    1.7711    0.8782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    0.0532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119    1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    1.2907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    0.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  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 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03294

> <SMILES>
CN1SC(=O)C2=CC(=CC=C12)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)

> <INCHI_KEY>
InChIKey=DFPYCCVFXMWMJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.802009985283284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
243.997633512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7782465169999999

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
244.291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.066506730756728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.206394622299378

> <JCHEM_POLAR_SURFACE_AREA>
80.47

> <JCHEM_REFRACTIVITY>
69.21569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide

$$$$


definition_checksum: ea745c6c8f45e3a11cf8dcf4fa04ac38
format: sdf
definition:
  Mrv0541 02231216502D          

 29 28  0  0  1  0            999 V2000
    9.7086    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    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  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 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>
DB03295

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=NEDQLXHBVHSKNV-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.514585085071786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
434.231138918

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H34N6O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-6.710083353643353

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
434.554

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.785009613586071

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9433807050384777

> <JCHEM_PKA_STRONGEST_BASIC>
10.753838707669319

> <JCHEM_POLAR_SURFACE_AREA>
188.67

> <JCHEM_REFRACTIVITY>
110.88339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathionylspermidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathionylspermidine

$$$$


definition_checksum: 0d213e3339d20494d14a202da725b093
format: sdf
definition:
  Mrv0541 02231216502D          

 43 45  0  0  1  0            999 V2000
   -3.6704   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -6.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -5.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -4.8067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9559   -4.3942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6704   -4.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.1567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7717   -2.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -2.6680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8663   -3.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3360   -4.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -3.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9610   -4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -4.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -2.1793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4572   -1.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -1.6906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5519   -2.4658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0216   -3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643   -2.6091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6465   -3.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946   -1.9771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7071   -2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6125   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8000   -1.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5178   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -2.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8323   -1.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -4.3942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8125   -4.8067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8125   -5.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -4.3942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6165   -4.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -2.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -1.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  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
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 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  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  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
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  1  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03296

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19+,20-,21+,23+/m1/s1

> <INCHI_KEY>
InChIKey=CILYIEBUXJIHCO-ZPXYJZJDSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
58.51451474179587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
633.211628071

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H39NO19

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,6S)-2-{[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-7.105608810333331

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MASS>
633.5511

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.24183252190428

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781337941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326129507222547

> <JCHEM_POLAR_SURFACE_AREA>
335.08

> <JCHEM_REFRACTIVITY>
128.608

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactose sialic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lactose Sialic Acid

$$$$


definition_checksum: 09d73b37aa49a3b1a0c1bf777dbb485f
format: sdf
definition:
  Mrv0541 02231216502D          

 10 10  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   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
  2  1  1  6  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03297

> <SMILES>
O[S@@](=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)

> <INCHI_KEY>
InChIKey=NVSONFIVLCXXDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.392395996326925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.02450019

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-phenylmethanesulfinic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.1752000000000002

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
156.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.08822066007300577

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.238600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylsulfinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzylsulfinic Acid

$$$$


definition_checksum: de00293c012557a9fcf8958782989eab
format: sdf
definition:
  Mrv0541 02231216502D          

 11 11  0  0  0  0            999 V2000
   -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 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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>
DB03298

> <SMILES>
OP(O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

> <INCHI_KEY>
InChIKey=CMPQUABWPXYYSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.19246301142048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
174.008195224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenoxyphosphonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0158153486666668

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
174.0911

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.745428145637477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.788935246714089

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
38.9118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylphosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylphosphate

$$$$


name: NPG
definition_checksum: 5b4dea2192a028b64819b6d52b844c13
format: sdf
definition:
NPG
  Mrv0541 02231216512D          

 19 19  0  0  0  0            999 V2000
   -3.3077    1.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    1.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -0.0274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    1.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2831   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 12  8  1  1  0  0  0
  9 11  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
 12 19  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03299

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=GQFHIYFXQQEWME-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.990207755376222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
251.079372531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(R)-carboxy(phenyl)methyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.43266319799999975

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
251.2353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.297354387005834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4589930986080475

> <JCHEM_PKA_STRONGEST_BASIC>
-2.039694069011188

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
60.69840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(R)-carboxy(phenyl)methyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Succinyl Phenylglycine

$$$$


definition_checksum: f9e4cfa847d1684a627659dc76f3b4c4
format: sdf
definition:
  Mrv0541 02231216512D          

 44 48  0  0  1  0            999 V2000
   -5.8078   -3.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518   -3.8457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162   -4.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -4.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -5.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216   -5.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9572   -4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -6.0205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6586   -6.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -6.7105    0.0000 O   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   -7.4250    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 N   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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -7.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4976   -8.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -6.7350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6985   -6.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 27 40  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03300

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2OC3=NC4=C(N=C3C(S)=C2S)C(O)=NC(N)=N4)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30)/t5-,6+,10-,11+,17+/m0/s1

> <INCHI_KEY>
InChIKey=RBWYFPNWTRZKKZ-KIOPRYTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
59.958023876608394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
696.022297234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N8O13P2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-2.722903242378235

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
696.501

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.249345413164716

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8577721274051386

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5647694429742834

> <JCHEM_POLAR_SURFACE_AREA>
317.71

> <JCHEM_REFRACTIVITY>
152.4189

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pterin Cytosine Dinucleotide

$$$$


definition_checksum: 06f7a5785366602f83d2f3b65e3fcb48
format: sdf
definition:
  Mrv0541 02231216512D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  2  0  0  0  0
  6 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03301

> <SMILES>
CC1=CC=CC(CC=C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3

> <INCHI_KEY>
InChIKey=WREVCRYZAWNLRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.894332429177577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
148.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.2816726166666665

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
148.2017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695898510632546

> <JCHEM_PKA_STRONGEST_BASIC>
-5.993895521975401

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.367399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-allyl-6-methyl-phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Allyl-6-Methyl-Phenol

$$$$


definition_checksum: 1c879f633828462b7390463c486a690f
format: sdf
definition:
  Mrv0541 02231216512D          

 14 15  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 Cl  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03302

> <SMILES>
ClC1=C2COC(=O)C2=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2

> <INCHI_KEY>
InChIKey=NMWKWBPNKPGATC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.650682798531193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.880890136

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H2Cl4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,7-tetrachloro-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.944128786666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.912

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.265660238434073

> <JCHEM_PKA_STRONGEST_BASIC>
-7.000756786988578

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.85710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachlorophthalide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,5,6,7-Tetrachloro-3h-Isobenzofuran-1-One

$$$$


definition_checksum: 03fbcd5acef18a1eab200113445473c2
format: sdf
definition:
  Mrv0541 02231216512D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  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  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03303

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

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

> <INCHI_KEY>
InChIKey=YGMNHEPVTNXLLS-YUPRTTJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.488713810883972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.719449629666667

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.269276438065713

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5711021403725485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720910002599323

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
37.1739

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-2-keto-3-deoxygluconate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-2-Keto-3-Deoxygluconate

$$$$


definition_checksum: 2df83c67a20d2ea2ec5763af25603224
format: sdf
definition:
  Mrv0541 02231216512D          

 13 14  0  0  0  0            999 V2000
    0.0768   -2.3215    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
    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 N   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
    4.0668    0.1271    0.0000 N   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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 13  4  0  0  0  0
  6 13  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03304

> <SMILES>
NCc1cnc2N=C(N)NC(=O)c12

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3,9,10,11,12,13)

> <INCHI_KEY>
InChIKey=CNZFITCPIOUDDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.036992452031217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
178.072884903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.2311482029373395

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
178.1713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.026985046874525

> <JCHEM_PKA_STRONGEST_BASIC>
9.07928189006825

> <JCHEM_POLAR_SURFACE_AREA>
110.67999999999998

> <JCHEM_REFRACTIVITY>
47.26649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-(aminomethyl)pyrrolo[2,3-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Deaza-7-Aminomethyl-Guanine

$$$$


definition_checksum: 9df11ca535e75ada2943f551e3633400
format: sdf
definition:
  Mrv0541 02231216512D          

 12 11  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  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 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>
DB03305

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=UYZFAUAYFLEHRC-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.559604717043676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
173.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-5-ethanimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-2.8710460712109325

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
173.2129

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5310749763321807

> <JCHEM_PKA_STRONGEST_BASIC>
12.821105635681022

> <JCHEM_POLAR_SURFACE_AREA>
99.20000000000002

> <JCHEM_REFRACTIVITY>
55.124300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N5-iminoethyl-L-ornithine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N5-Iminoethyl-L-Ornithine

$$$$


name: 300
definition_checksum: 17c3c43c603cd13737f1f88ab3865b42
format: sdf
definition:
300
  Mrv0541 02231216512D          

 15 15  0  0  0  0            999 V2000
    1.7649    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    0.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.3053    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    1.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    1.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03306

> <SMILES>
COC1=CC=CC(C=O)=C1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)

> <INCHI_KEY>
InChIKey=CGEZBCISRKFHLZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.095424906460387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.013674532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-formyl-6-methoxyphenoxy)phosphonic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.5706464276666666

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
232.1272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.565384371998051

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5911134326147636

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912925616705689

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
51.959

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-formyl-6-methoxyphenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03306

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78300

$$$$


name: U55
definition_checksum: 4105d2e19e895257c081a1f248b4e72e
format: sdf
definition:
U55
  Mrv0541 02231216512D          

 18 19  0  0  0  0            999 V2000
    2.1371    1.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    0.6726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    1.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -0.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03307

> <SMILES>
NC1=NC=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)

> <INCHI_KEY>
InChIKey=FVFVVRPJERUECT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.772823230759293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
265.063345311

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6-aminopyrimidin-4-yl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.4556811070000002

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
265.292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.632894523843902

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.751263106255115

> <JCHEM_PKA_STRONGEST_BASIC>
6.375625306037236

> <JCHEM_POLAR_SURFACE_AREA>
123.99

> <JCHEM_REFRACTIVITY>
68.69380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03307

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide

$$$$


definition_checksum: c53622fcbdfc307d1ee2b4f6e97734fa
format: sdf
definition:
  Mrv0541 02231216512D          

 10  9  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    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 O   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
  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03308

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=UJJHPFLWSVFLBE-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.614357319907754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
146.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-N-hydroxy-4-methylpentanamide

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.5681673262889696

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MASS>
146.1876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.80898255663003

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.903563599743082

> <JCHEM_PKA_STRONGEST_BASIC>
7.892088453416415

> <JCHEM_POLAR_SURFACE_AREA>
75.35000000000001

> <JCHEM_REFRACTIVITY>
37.7577

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-leucyl-hydroxylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03308

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Leucyl-Hydroxylamine

$$$$


definition_checksum: 8779d9a2b4a2e23078f029a1786db8fd
format: sdf
definition:
  Mrv0541 02231216512D          

 13 13  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.3480    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   -2.0625    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   -2.0625    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
    2.1434   -2.0625    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  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
  8 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03309

> <SMILES>
OS(=O)(=O)CCNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)

> <INCHI_KEY>
InChIKey=MKWKNSIESPFAQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.871850358513843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
207.092914105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(cyclohexylamino)ethane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.5917411367691624

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
207.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1463443956569108

> <JCHEM_PKA_STRONGEST_BASIC>
9.881386047495356

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
50.3939

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclohexyltaurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03309

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclohexyltaurine

$$$$


definition_checksum: 779dd0747f1a5bc2c5867e46c708a2b7
format: sdf
definition:
  Mrv0541 02231216512D          

 40 39  0  0  1  0            999 V2000
   20.6171    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    7.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    9.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    4.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    2.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 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
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03310

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=YPZRWBKMTBYPTK-DDHJBXDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.53718829748152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
612.151961898

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32N6O12S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.60

> <JCHEM_LOGP>
-10.109054127323455

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
612.631

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0279192452272095

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4383679148014101

> <JCHEM_PKA_STRONGEST_BASIC>
9.613061090727257

> <JCHEM_POLAR_SURFACE_AREA>
317.64

> <JCHEM_REFRACTIVITY>
136.65439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxidized Glutathione Disulfide

$$$$


definition_checksum: cc721fbd92a0010651d7342b8942c6fc
format: sdf
definition:
  Mrv0541 02231216512D          

 41 45  0  0  0  0            999 V2000
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -4.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.2669    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7694   -0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -2.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -2.8329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 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
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03311

> <SMILES>
CCC1=C(C(=O)C2=CC(Br)=C(O)C(Br)=C2)C2=C(O1)C=C(C=C2)S(=O)(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)

> <INCHI_KEY>
InChIKey=SXKBTDJJEQQEGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.82943928743596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
738.875187341

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H19Br2N3O7S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.866119254333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
741.448

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.753238164823434

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.099942279033892

> <JCHEM_PKA_STRONGEST_BASIC>
0.5905694204492294

> <JCHEM_POLAR_SURFACE_AREA>
155.66999999999996

> <JCHEM_REFRACTIVITY>
160.7209

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03311

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide

$$$$


definition_checksum: e39694b64734614392e5dcff77b2d44a
format: sdf
definition:
  Mrv0541 02231216512D          

 19 20  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  1  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  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  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
    3.7378   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -4.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -4.2507    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  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
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03312

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9-/m0/s1

> <INCHI_KEY>
InChIKey=ODZBBRURCPAEIQ-RNVICZODSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.854845653838513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
332.000784183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13BrN2O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.49656743466666603

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
333.135

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907889183452806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.341512852857567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083590515274

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
67.67669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromovinyldeoxyuridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Bromovinyldeoxyuridine

$$$$


definition_checksum: 824fb8399cc15ce3753b7a6fd351ae48
format: sdf
definition:
  Mrv0541 02231216512D          

 28 29  0  0  1  0            999 V2000
   -5.3501    2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    3.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    3.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5792    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    3.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5155    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    3.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0879    3.9864    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8023    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    5.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    4.9687    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  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03313

> <SMILES>
CC(=O)OCC1=C(N2[C@@H](SC1)[C@H](NC(=O)CCC[C@H]([NH3+])C(O)=O)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p+1/t9-,11+,14-/m0/s1

> <INCHI_KEY>
InChIKey=HOKIDJSKDBPKTQ-PXWWUCIGSA-O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.32801664425371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
416.112760385

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H22N3O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-{[(6S,7R)-3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl}-1-carboxybutan-1-aminium

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-4.357380871384669

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
416.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6875128164097366

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8381321707035365

> <JCHEM_PKA_STRONGEST_BASIC>
9.224805327092685

> <JCHEM_POLAR_SURFACE_AREA>
177.95

> <JCHEM_REFRACTIVITY>
106.71999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalosporin C

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cephalosporin C

$$$$


definition_checksum: aed3ae8388f977e64d4f02dd9a0ef496
format: sdf
definition:
  Mrv0541 02231216512D          

 16 17  0  0  1  0            999 V2000
   -1.7575    0.3126    0.0000 N   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 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
    2.7845    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03314

> <SMILES>
N[C@@H](CC1=CNC2=C1C=C(F)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=INPQIVHQSQUEAJ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.30638642956077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
222.080455811

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11FN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.9433258680394597

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
222.2156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.229189183660274

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.124746605976088

> <JCHEM_PKA_STRONGEST_BASIC>
9.404627224152868

> <JCHEM_POLAR_SURFACE_AREA>
79.11000000000001

> <JCHEM_REFRACTIVITY>
56.41920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorotryptophane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03314

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluorotryptophane

$$$$


definition_checksum: 9a2a907c2acb4efeb4f91569486f4aed
format: sdf
definition:
  Mrv0541 02231216512D          

 24 26  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -3.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -2.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -2.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  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
 14 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03315

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5+,6-,9+/m0/s1

> <INCHI_KEY>
InChIKey=ZDPUTNZENXVHJC-FULWYAMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.54891118928996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
363.057998961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.7881545448997507

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
363.2206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.89697741580943

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7833102299852941

> <JCHEM_PKA_STRONGEST_BASIC>
1.6738670335212653

> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999997

> <JCHEM_REFRACTIVITY>
75.49399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-3'-Monophosphate

$$$$


definition_checksum: 950af71a61f789f06f1dd9cd9233199e
format: sdf
definition:
  Mrv0541 02231216512D          

  6  6  0  0  0  0            999 V2000
    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 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 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
  1  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03316

> <SMILES>
C1COCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

> <INCHI_KEY>
InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.97302947930751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
88.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dioxane

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.09395101666666672

> <ALOGPS_LOGS>
0.51

> <JCHEM_MASS>
88.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.853762716619993

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
22.087

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-diethylene dioxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03316

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Diethylene Dioxide

$$$$


definition_checksum: fc04ae7e7478e691b96ed3311a25c5b1
format: sdf
definition:
  Mrv0541 02231216512D          

 43 50  0  0  1  0            999 V2000
    0.9165   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Fe  0  0  2  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    5.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 29 28  1  1  0  0  0
  9 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 21 30  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 10 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
 39 41  2  0  0  0  0
 36 42  2  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03317

> <SMILES>
C\C=C1\C(C)=C2C=C3N4C(=CC5=C(CCC(O)=O)C(C)=C6C=C7N8C(C=C1N2[Fe@]48N56)=C(C)\C7=C\C)C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7-,22-8-,26-13-,29-14-,30-15-,31-16-;

> <INCHI_KEY>
InChIKey=HXQIYSLZKNYNMH-STIJKOADSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
70.52683384848821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
618.192947729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H34FeN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,10Z,15Z)-20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
0.19472662341270666

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
618.503

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7656918147677443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1686368255064554

> <JCHEM_PKA_STRONGEST_BASIC>
9.04588174605812

> <JCHEM_POLAR_SURFACE_AREA>
89.25

> <JCHEM_REFRACTIVITY>
174.10350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heme C

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heme C

$$$$


definition_checksum: 844221eaf6176e0d864e2255d7d12d26
format: sdf
definition:
  Mrv0541 02231216512D          

 24 26  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    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
    1.9233    1.9354    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
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  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
    2.6378    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
  6 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03318

> <SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)[C@H]1N

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-9,11,17-18H,2,12H2,1H3,(H2,19,20,21)/t5-,7-,8+,9-,11+/m0/s1

> <INCHI_KEY>
InChIKey=PXQPOBTUNIUPSD-MUWJYTSDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.496351964008404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
363.094384467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N5O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-2.6577668798120966

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
363.2637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.192639687983246

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4505648434167973

> <JCHEM_PKA_STRONGEST_BASIC>
7.134590833050459

> <JCHEM_POLAR_SURFACE_AREA>
175.89000000000001

> <JCHEM_REFRACTIVITY>
79.478

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-[(6S)-6-amino-1-methyl-6H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydro-1-Methyladenosine-5'-Monophosphate

$$$$


definition_checksum: c20d1dcf2a7ea7e3ecce0171d160cd37
format: sdf
definition:
  Mrv0541 02231216512D          

 16 16  0  0  1  0            999 V2000
   -0.8146   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.3378    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
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
M  CHG  3   9   1  11  -1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03319

> <SMILES>
CC(C)(C)C1=C(C[C@@H]([NH3+])C([O-])=O)C([O-])=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m1/s1

> <INCHI_KEY>
InChIKey=PIXJURSCCVBKRF-ZCFIWIBFSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.285338398322978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
227.103181978

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C10H15N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-azaniumyl-3-(5-tert-butyl-3-oxido-1,2-oxazol-4-yl)propanoate

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.0639186746582248

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
227.2371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.4065276076063995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9818446855051177

> <JCHEM_PKA_STRONGEST_BASIC>
8.891228524574144

> <JCHEM_POLAR_SURFACE_AREA>
116.86000000000001

> <JCHEM_REFRACTIVITY>
90.07630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-atpa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-ATPA

$$$$


definition_checksum: 164f8e806916dbc6130ebe7bbec1e63f
format: sdf
definition:
  Mrv0541 02231216512D          

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

> <DATABASE_ID>
DB03320

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1

> <INCHI_KEY>
InChIKey=PECYZEOJVXMISF-REOHCLBHSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.22479910851299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
105.066402542

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C3H9N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-carboxyethan-1-aminium

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.021651370053583

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
105.1158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1010375086495974

> <JCHEM_PKA_STRONGEST_BASIC>
9.568559967525095

> <JCHEM_POLAR_SURFACE_AREA>
90.96000000000001

> <JCHEM_REFRACTIVITY>
34.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-Alanine

$$$$


definition_checksum: 831ec32838de59616f2c86af95adc39d
format: sdf
definition:
  Mrv0541 02231216512D          

 20 20  0  0  1  0            999 V2000
    3.5724    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  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 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03321

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6-,8+,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=NKENBBIXEGPQLS-CUZACWQJSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.565227691037762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
290.11140094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-amino-3-acetamido-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-6.059265692392746

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MASS>
290.2698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.765998549997533

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3003387557042934

> <JCHEM_PKA_STRONGEST_BASIC>
8.43943672031158

> <JCHEM_POLAR_SURFACE_AREA>
162.34

> <JCHEM_REFRACTIVITY>
65.76820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R)-4-amino-5-acetamido-6-[(1R,2S)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03321

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Amino-2-Deoxy-2,3-Dehydro-N-Neuraminic Acid

$$$$


definition_checksum: 2cd0960a7d7b22a027568d0a5fcdd448
format: sdf
definition:
  Mrv0541 02231216512D          

 19 20  0  0  1  0            999 V2000
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 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  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
    0.0000    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
  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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03322

> <SMILES>
CC(C)NC[C@@H](O)COC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
InChIKey=AQHHHDLHHXJYJD-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0273788938261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5836959293333335

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
259.3434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087930079742037

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166403559243

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
76.82570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propranolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03322

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(Isopropylamino)-3-(1-Naphthyloxy)-2-Propanol

$$$$


definition_checksum: 073a0261e1e3a5b523570514c60d78b9
format: sdf
definition:
  Mrv0541 02231216512D          

 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>
DB03323

> <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>
DB03323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Maltose

$$$$


definition_checksum: 46d6df56e26e9ba1ebd94748a9bc4f6d
format: sdf
definition:
  Mrv0541 02231216522D          

 35 38  0  0  1  0            999 V2000
   -6.4907    3.4622    0.0000 N   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
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6341    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3486    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3486    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0630    3.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6341    3.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03325

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12-,14-,15+,19+/m0/s1

> <INCHI_KEY>
InChIKey=MJZAZMKENKZBAJ-NEYKFGMSSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
48.236388862248766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
509.132881437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N7O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.5706133309017853

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
509.493

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504100727504062

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7398395013170918

> <JCHEM_PKA_STRONGEST_BASIC>
6.419407507652727

> <JCHEM_POLAR_SURFACE_AREA>
238.02999999999994

> <JCHEM_REFRACTIVITY>
118.74220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-(4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tyrosyladenylate

$$$$


definition_checksum: 04de58750a7ab2e3985aa156b9dea427
format: sdf
definition:
  Mrv0541 02231216522D          

 38 42  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4072   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -1.6532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6847   -0.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643   -0.9857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3122   -0.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0822   -2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4412   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2482   -2.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863   -1.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1244   -0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 22 27  1  6  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  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 13 35  1  0  0  0  0
  9 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03326

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@@H](O)[C@H](CO[P@@](O)(=O)O[C@@H]3C[C@@H](O[C@H]3CO)N3C=CC(N)=NC3=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13-,14-/m1/s1

> <INCHI_KEY>
InChIKey=OBCJQWSXSLYWHI-BSTSDWCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
50.02397609111266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
556.143125572

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N8O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-3.181383455449649

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
556.4232

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.15852848022664

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.043790266966883

> <JCHEM_PKA_STRONGEST_BASIC>
1.3965562301391068

> <JCHEM_POLAR_SURFACE_AREA>
258.66999999999996

> <JCHEM_REFRACTIVITY>
123.23839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
deoxycytidylyl-3',5'-guanosine

$$$$


definition_checksum: e3ca91e78265de84db7b0e568f7e7192
format: sdf
definition:
  Mrv0541 02231216522D          

 22 22  0  0  1  0            999 V2000
    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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
   -2.1434   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 P   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
   -3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
  2 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03327

> <SMILES>
C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=WHDCJKAOZPBUAY-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.624395221662404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
356.053838586

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N2O8P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-4.8599566667901595

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
356.206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.740630732370211

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5967369153591138

> <JCHEM_PKA_STRONGEST_BASIC>
8.793433756937008

> <JCHEM_POLAR_SURFACE_AREA>
169.43999999999997

> <JCHEM_REFRACTIVITY>
76.7359

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03327

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid

$$$$


definition_checksum: 09b3ec31ea1381ce39ba110b088aea70
format: sdf
definition:
  Mrv0541 02231216522D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Mo  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03328

> <SMILES>
S[Mo](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Mo.2O.H2S/h;;;1H2/q+1;;;/p-1

> <INCHI_KEY>
InChIKey=BDSRWPHSAKXXRG-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.484531507564629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.875132812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
HMoO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
molybdenumoylthiol

> <JCHEM_LOGP>
-0.30199999999999994

> <JCHEM_MASS>
161.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.652830348363821

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
9.4416

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
molybdenumoylthiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
dioxothiomolybdenum(VI) ion

$$$$


definition_checksum: d394c3b4276e85d9d6e4eac538ff01b1
format: sdf
definition:
  Mrv0541 02231216522D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 S   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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03329

> <SMILES>
SC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

> <INCHI_KEY>
InChIKey=WHMDPDGBKYUEMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.336436632525599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
111.014269855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2-thiol

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.4432380986666666

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
111.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635218176212668

> <JCHEM_PKA_STRONGEST_BASIC>
0.5023079647290206

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
32.224399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pyridinethiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Pyridinethiol

$$$$


definition_checksum: 3903016451de04026a487d69b2106133
format: sdf
definition:
  Mrv0541 02231216522D          

 31 31  0  0  1  0            999 V2000
   -0.9506   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -2.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3009   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -0.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -0.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7313    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414    0.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114    1.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2713    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    1.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017    2.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017    4.9080    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1079    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
   -4.1912   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  8 22  1  0  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
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03330

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+,17-/m0/s1

> <INCHI_KEY>
InChIKey=SCHAHXXLASZJCD-JKDFXYPNSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.093404659401784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
570.028127842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23IN4O8S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-1.8602562398489757

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
570.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4293719536297247

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7704986497943067

> <JCHEM_PKA_STRONGEST_BASIC>
9.308437807816267

> <JCHEM_POLAR_SURFACE_AREA>
202.51999999999998

> <JCHEM_REFRACTIVITY>
128.6572

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(N-Hydroxy-N-Iodophenylcarbamoyl)Glutathione

$$$$


definition_checksum: b3cf7707beed3341d6a40fb4008a3a41
format: sdf
definition:
  Mrv0541 02231216522D          

 42 47  0  0  1  0            999 V2000
   -8.1839    3.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5165    4.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628    3.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    3.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229    2.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366    1.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6766    2.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    4.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    5.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    4.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    4.5945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2531    5.4195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9206    5.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    5.6744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2136    6.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    6.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    5.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    4.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2136    3.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 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
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03331

> <SMILES>
COC1=CC(=CC(OC)=C1)C(=O)N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1N1C=NC2=C1N=CN=C2NCC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24+,26-,30+/m0/s1

> <INCHI_KEY>
InChIKey=OARVXDFNTLYMCJ-OYILCWTOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.93379491933039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
570.222682722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H30N6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(naphthalen-1-ylmethyl)amino]-9H-purin-9-yl}oxolan-3-yl]-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.175486797

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
570.5958

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.186324321241216

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.298191426182537

> <JCHEM_PKA_STRONGEST_BASIC>
4.846464352373655

> <JCHEM_POLAR_SURFACE_AREA>
152.88000000000002

> <JCHEM_REFRACTIVITY>
154.44999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(naphthalen-1-ylmethyl)amino]purin-9-yl}oxolan-3-yl]-3,5-dimethoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

$$$$


definition_checksum: e338e348df843a4b2d3a3f3c110dab7f
format: sdf
definition:
  Mrv0541 02231216522D          

 16 18  0  0  1  0            999 V2000
    4.0716    1.5745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    2.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    2.1727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7286    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    0.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03332

> <SMILES>
NC1=NC2=C(N3[C@@H](COC3=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=XAZOBOCYEGBXHD-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.002441562439838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
223.070539179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR)-3-amino-1H,2H,5H,6H,6aH,7H,9H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.3595560409999998

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
223.1888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.081561712941394

> <JCHEM_PKA_STRONGEST_BASIC>
4.19393650887208

> <JCHEM_POLAR_SURFACE_AREA>
109.04999999999998

> <JCHEM_REFRACTIVITY>
61.18030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR)-3-amino-2H,5H,6H,6aH,7H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03332

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Cyclic-Tetrahydropteridine

$$$$


name: SUA
definition_checksum: bdad08d90fad0f4b4376a7ea9e2010c0
format: sdf
definition:
SUA
  Mrv0541 02231216522D          

 21 22  0  0  0  0            999 V2000
   -3.2585   -1.1266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460   -1.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -0.7141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -0.8811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03333

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=S)OCCC2=CSC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)

> <INCHI_KEY>
InChIKey=NXMUSVRWCFYOTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.355322694964904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
342.016654394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2O3S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.119723948666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
342.457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.948428763920639

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.160122933230397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.22975306827482

> <JCHEM_POLAR_SURFACE_AREA>
81.42

> <JCHEM_REFRACTIVITY>
89.16680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03333

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester

$$$$


definition_checksum: 50d08790e1b30953b82929ecf788cb07
format: sdf
definition:
  Mrv0541 02231216522D          

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

> <DATABASE_ID>
DB03335

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1

> <INCHI_KEY>
InChIKey=WEGOLYBUWCMMMY-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.230255035996418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
137.968027493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-bromopropan-2-ol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.7479830626666666

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MASS>
138.991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.727896239239428

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9178181849566744

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Bromopropane-2-Ol

$$$$


name: BIA
definition_checksum: 431d4c9386285aa4fe6ecc7720159ea9
format: sdf
definition:
BIA
  Mrv0541 02231216522D          

 31 33  0  0  0  0            999 V2000
   -1.5550   -0.3325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.5700    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -1.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -1.9825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7318   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.0800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    0.3819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.0470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 31  2  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  2  12   1  15  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03336

> <SMILES>
OC1=CC(=CC(=C1O)[N+]([O-])=O)C(=O)CCN1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2

> <INCHI_KEY>
InChIKey=KVIVJQWOYSWCCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.60431382031228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
439.13550538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20F3N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.4561243157972465

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
439.3851

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.66598512562281

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.924507198372863

> <JCHEM_PKA_STRONGEST_BASIC>
7.042781358857563

> <JCHEM_POLAR_SURFACE_AREA>
109.82999999999997

> <JCHEM_REFRACTIVITY>
108.39800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BIA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03336

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIA

$$$$


name: GP8
definition_checksum: c33dce4d0723971d029c19dc6b864d1a
format: sdf
definition:
GP8
  Mrv0541 02231216522D          

 26 28  0  0  0  0            999 V2000
    0.7689    4.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    0.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -1.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -4.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -4.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035   -3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03337

> <SMILES>
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(OC3=CC=CC=C3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)

> <INCHI_KEY>
InChIKey=ZHCAYBOLUMAUQX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11918825411915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
346.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18N4O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.9282753779556066

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
346.3825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.925934000163366

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.812553964137393

> <JCHEM_PKA_STRONGEST_BASIC>
11.186046733695813

> <JCHEM_POLAR_SURFACE_AREA>
100.23

> <JCHEM_REFRACTIVITY>
113.96610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Amidinophenyl)-3-(Phenoxyphenyl)Urea

$$$$


name: B7G
definition_checksum: acd6a68fea6dd4f2602fa3baa8ce40d7
format: sdf
definition:
B7G
  Mrv0541 02231216522D          

 24 24  0  0  0  0            999 V2000
   -2.0817    0.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673    0.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.2676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0817   -0.6801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7962   -0.2676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7962    0.5574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0817    1.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    0.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    0.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  1 20  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 21  1  6  0  0  0
  4  5  1  0  0  0  0
  4 15  1  6  0  0  0
  4 22  1  1  0  0  0
  5  6  1  0  0  0  0
  5 16  1  1  0  0  0
  5 23  1  6  0  0  0
  6 17  1  6  0  0  0
  6 24  1  1  0  0  0
  7 18  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 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03338

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=NIDYWHLDTIVRJT-UJPOAAIJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.00495399962373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
278.172938564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H26O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.36819229533333375

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
278.3419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
68.35119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptyl-Beta-D-Glucopyranoside

$$$$


definition_checksum: b8052c4e0e43175ab4ef2bae90595d61
format: sdf
definition:
  Mrv0541 02231216522D          

  9  9  0  0  0  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
    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 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03339

> <SMILES>
OCC1=CC=CC(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

> <INCHI_KEY>
InChIKey=QGCCNWSXJHGUNL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.328626435189054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.954158266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7IO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-iodophenyl)methanol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.1348405269999997

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
234.0344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.933491847163616

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8278906660506333

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.2364

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-iodo-benzyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03339

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Iodo-Benzyl Alcohol

$$$$


definition_checksum: d9b1cfac1d9f7aded83f5def6bcde3a0
format: sdf
definition:
  Mrv0541 02231216522D          

 15 14  0  0  1  0            999 V2000
    7.5550    2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    1.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0873    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    1.4289    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.0377    0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.6990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3723    2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464    0.6188    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
  4  3  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  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
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03340

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=NJOTXUMMTTYQMQ-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.516250981094437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
239.055873697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-{[(1S)-1-amino-2-carboxyethyl](hydroxy)phosphoryl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.620063470655327

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
239.1629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9099028568534573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.06999786410264086

> <JCHEM_PKA_STRONGEST_BASIC>
10.009377726450314

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
49.69020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(1S)-1-amino-2-carboxyethyl(hydroxy)phosphoryl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(1-Amino-2-Carboxy-Ethyl)-Hydroxy-Phosphinoyl]-2-Methyl-Propionic Acid

$$$$


definition_checksum: f46dabcea1ea722ca30b3047b9dcbb33
format: sdf
definition:
  Mrv0541 02231216522D          

 64 68  0  0  1  0            999 V2000
   22.1847   -6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5592   -6.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9336   -5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241   -5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1322   -6.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3971   -5.8726    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   20.0226   -6.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7716   -5.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6620   -5.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9701   -5.9475    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   19.4195   -6.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5207   -5.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2782   -6.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5431   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513   -6.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8081   -7.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113   -7.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5619   -6.8173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7380   -6.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0810   -6.1762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8674   -5.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4508   -4.7959    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0342   -5.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8673   -4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0341   -4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7157   -8.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9188   -8.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8757   -9.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6459   -9.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1651   -8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9799   -9.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2756   -9.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7565  -10.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416  -10.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4225  -11.0239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2943   -6.5466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3375   -7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9861   -6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9429   -5.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7212   -6.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4131   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1482   -6.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8401   -5.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7969   -5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5752   -6.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2671   -5.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0022   -6.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6941   -5.7977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4292   -6.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1210   -5.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0778   -4.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8561   -6.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5480   -5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2831   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9750   -5.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0181   -4.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8150   -4.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2643   -5.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0792   -5.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3749   -6.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8558   -6.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1515   -7.5379    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   35.0409   -6.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7452   -5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  4  0  0  0  0
 56 57  4  0  0  0  0
 57 58  4  0  0  0  0
 58 59  4  0  0  0  0
 59 60  4  0  0  0  0
 60 61  4  0  0  0  0
 61 62  1  0  0  0  0
 61 63  4  0  0  0  0
 63 64  4  0  0  0  0
 55 64  4  0  0  0  0
 58 64  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03341

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1cnc2ccc(Br)cc12

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
93.03285199805697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
1044.112858964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H46BrN9O17P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-6.887871229931705

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
1045.659

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8331988375016466

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252258874998306

> <JCHEM_PKA_STRONGEST_BASIC>
5.279514263221749

> <JCHEM_POLAR_SURFACE_AREA>
388.54999999999984

> <JCHEM_REFRACTIVITY>
226.91100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coa-S-Acetyl 5-Bromotryptamine

$$$$


definition_checksum: 4e7b4d932d5ea024730109e4da7a774f
format: sdf
definition:
  Mrv0541 02231216522D          

 17 17  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03342

> <SMILES>
CC(=O)NC1=CC=C(C=C1NC(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)

> <INCHI_KEY>
InChIKey=HIXHCUDMJUERSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.85784593815247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
238.106590334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(diaminomethyl)amino]-4-acetamidobenzoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-1.8171895501918072

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
238.2432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.472301033243031

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781716815479142

> <JCHEM_PKA_STRONGEST_BASIC>
5.9101566329547195

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
64.50949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(diaminomethyl)amino]-4-acetamidobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Acetylamino)-3-Guanidinobenzoic Acid

$$$$


definition_checksum: 5f60132ad9aaf69cf84d9c6c2fe11497
format: sdf
definition:
  Mrv0541 02231216522D          

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

> <DATABASE_ID>
DB03343

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/p-2/t2-/m1/s1

> <INCHI_KEY>
InChIKey=QFBHYOKSQPPXHZ-UWTATZPHSA-L

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.00611540857694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
132.005873238

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C4H4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3Z)-2,4-dihydroxy-4-oxidobut-3-enoate

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.409718553

> <ALOGPS_LOGS>
0.61

> <JCHEM_MASS>
132.0716

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.072030383860532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.101731414418124

> <JCHEM_PKA_STRONGEST_BASIC>
-4.049877053049811

> <JCHEM_POLAR_SURFACE_AREA>
103.65

> <JCHEM_REFRACTIVITY>
57.8975

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malate like intermediate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03343

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malate Like Intermediate

$$$$


definition_checksum: b81455dac15e066a6ba797ba1326e47e
format: sdf
definition:
  Mrv0541 02231216522D          

 32 32  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    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
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  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
   -1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  6  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
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  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
 21 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03344

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=CTPQAXVNYGZUAJ-WPRNADSXSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
38.079622972445506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
579.895040166

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H17O21P5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-4.399839808666667

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
580.0554

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10

> <JCHEM_PKA>
0.6363247192687775

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1881270613850381

> <JCHEM_POLAR_SURFACE_AREA>
354.03

> <JCHEM_REFRACTIVITY>
90.13949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inositol-(1,3,4,5,6)-Pentakisphosphate

$$$$


definition_checksum: d181293c04a6d210faeb8e3d2979ff95
format: sdf
definition:
  Mrv0541 02231216522D          

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

> <DATABASE_ID>
DB03345

> <SMILES>
OCCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

> <INCHI_KEY>
InChIKey=DGVVWUTYPXICAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.193986780152136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
78.013935504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylethan-1-ol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.11321714466666666

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MASS>
78.133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.2457525717659

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.969782182709897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.546776533865539

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
20.7362

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-mercaptoethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03345

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Mercaptoethanol

$$$$


name: PCQ
definition_checksum: 960a5d3ec52f28b6fcb921817e30d5c8
format: sdf
definition:
PCQ
  Mrv0541 02231216522D          

 18 19  0  0  0  0            999 V2000
    1.4289   -2.0263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03346

> <SMILES>
OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

> <INCHI_KEY>
InChIKey=YCYDXOVJXVALHY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.98468811270223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
321.912190264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dichloro-4-(3,5-dichloro-4-hydroxyphenyl)phenol

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.429519239999999

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
323.987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.792829019575723

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.11365497846286

> <JCHEM_PKA_STRONGEST_BASIC>
-7.497682698912922

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
74.3752

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichloro-4-(3,5-dichloro-4-hydroxyphenyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5,3',5'-Tetrachloro-Biphenyl-4,4'-Diol

$$$$


name: TEN
definition_checksum: 26a98e79ed67c23c0627d856e6917935
format: sdf
definition:
TEN
  Mrv0541 02231216522D          

 11 10  0  0  0  0            999 V2000
   -0.3539   -0.5685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -1.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.3953    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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03347

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3

> <INCHI_KEY>
InChIKey=DQWPFSLDHJDLRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.863094576312836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
182.07079548

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triethyl phosphate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.184202209333333

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
182.1547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.055473292731822

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
42.3446

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triethyl Phosphate

$$$$


definition_checksum: 0eb442926fbf7d43ce8a0110706d5ba1
format: sdf
definition:
  Mrv0541 02231216522D          

 24 26  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -5.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -4.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03349

> <SMILES>
NC1=NC=NC2=C1N=C(Br)N2[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=DNPIJKNXFSPNNY-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.86888603934708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
424.973596954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13BrN5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.731224659817475

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
426.117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.253057838506225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2240019299851328

> <JCHEM_PKA_STRONGEST_BASIC>
4.004144349656088

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
81.69330000000001

> <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-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Bromo-Adenosine-5'-Monophosphate

$$$$


definition_checksum: 08ce16f8c340a5cdee938ecc1426fc76
format: sdf
definition:
  Mrv0541 02231216532D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    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
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  CHG  1   2   3
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03350

> <SMILES>
N[Co+3](N)(N)(N)(N)N

> <INCHI_IDENTIFIER>
InChI=1S/Co.6H2N/h;6*1H2/q+9;6*-1

> <INCHI_KEY>
InChIKey=QRZXATGLRMBRQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.105116777205968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
155.045544608

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
CoH12N6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexaaminocobalttris(ylium)

> <JCHEM_LOGP>
-2.4328

> <JCHEM_MASS>
155.0687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
4.8523111636776965

> <JCHEM_POLAR_SURFACE_AREA>
156.12

> <JCHEM_REFRACTIVITY>
31.704600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
cobalt hexammine ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cobalt Hexammine Ion

$$$$


name: LIH
definition_checksum: d1d22af801def144f4ecebd6b0c26a05
format: sdf
definition:
LIH
  Mrv0541 02231216532D          

 25 28  0  0  0  0            999 V2000
    0.3072   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -3.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -3.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -1.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -4.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 21  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03351

> <SMILES>
CC1=C(CNC2=CC=CC3=NC=CC=C23)C=NC2=NC(N)=NC(N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)

> <INCHI_KEY>
InChIKey=KMSATRJZEXNGDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.56608466082595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
331.154543579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[(quinolin-5-yl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.016113599

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
331.3745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.13682798597462

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.05993921864541

> <JCHEM_PKA_STRONGEST_BASIC>
5.140934979179746

> <JCHEM_POLAR_SURFACE_AREA>
115.63

> <JCHEM_REFRACTIVITY>
101.6456

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03351

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sri-9439

$$$$


definition_checksum: d1e892c3d79095a563304d0f4bccc618
format: sdf
definition:
  Mrv0541 02231216532D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03352

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8AsNO5S/c5-2(3(6)7)1-11-4(8,9)10/h2H,1,5H2,(H,6,7)(H2,8,9,10)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=XSWAJYRRDHPZDP-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37988493000997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
244.933914478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8AsNO5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-4.148708549175802

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
245.086

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.522335509183614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0999268613414688

> <JCHEM_PKA_STRONGEST_BASIC>
9.220526452106462

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
34.008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-arsonocysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Arsonocysteine

$$$$


definition_checksum: c5bad191344f622033aeecf8d2ae58fb
format: sdf
definition:
  Mrv0541 02231216532D          

 16 17  0  0  1  0            999 V2000
    4.8494    1.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638    0.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1362    1.3537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2224    2.1742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0294    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4419    1.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1956    1.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7224   -0.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 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
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03353

> <SMILES>
OC(=O)CCCC[C@@H]1SC[C@H]2NC(=N)N[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7+,9-/m1/s1

> <INCHI_KEY>
InChIKey=WWVANQJRLPIHNS-BKPPORCPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.49776074542236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
243.104147493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3aR,4S,6aS)-2-imino-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.0909053595886644

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
243.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.434022666806734

> <JCHEM_PKA_STRONGEST_BASIC>
11.406027082047483

> <JCHEM_POLAR_SURFACE_AREA>
85.21000000000001

> <JCHEM_REFRACTIVITY>
72.52289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminobiotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Iminobiotin

$$$$


definition_checksum: ea0da0d515dc761cd4f0e63e238aec8e
format: sdf
definition:
  Mrv0541 02231216532D          

 17 18  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  1  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
   -0.3323   -4.5956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    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
  2  6  1  0  0  0  0
  7  5  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>
DB03354

> <SMILES>
CC1=NN=C(O1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=HCSFWJQLIPWUFZ-RLMOJYMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.33690447749918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
246.08518619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-3.4542149643333335

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MASS>
246.2173

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.29580628995572

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.399714301764586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6979927395599526

> <JCHEM_POLAR_SURFACE_AREA>
129.07000000000002

> <JCHEM_REFRACTIVITY>
53.9447

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole

$$$$


definition_checksum: 4dfc325d40681270dd1a8c82d88b52e3
format: sdf
definition:
  Mrv0541 02231216532D          

 30 32  0  0  1  0            999 V2000
   -7.9196    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    1.3997    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 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  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03355

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6+,7-,9+,10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=UPVAPSGKXAAHBG-UWYIUFELSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04756355169545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
447.117231373

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N7O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-hydroxybutan-1-one

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-4.556891536396961

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
447.424

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.459801187050523

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7089097454841102

> <JCHEM_PKA_STRONGEST_BASIC>
6.317205369520256

> <JCHEM_POLAR_SURFACE_AREA>
238.02999999999994

> <JCHEM_REFRACTIVITY>
98.1048

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-hydroxybutan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(N-(L-Threonyl)-Sulfamoyl)Adenosine

$$$$


definition_checksum: 196db929cde60dc191302323eb7948d9
format: sdf
definition:
  Mrv0541 02231216532D          

 11 11  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  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>
DB03357

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.656944642404085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.8958356446666668

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
152.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.568490699995834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.751233575646761

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110158859648652

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
38.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-mandelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Mandelic Acid

$$$$


definition_checksum: c3d39be4be9cd819dd141490decf304b
format: sdf
definition:
  Mrv0541 02231216532D          

 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  0  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  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03358

> <SMILES>
CN1CN([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/C11H20N5O14P3/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/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=BUJQMJUTTBGELS-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
41.974041480724686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
539.021959909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N5O14P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.8916245749858698

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
539.2229

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.498928365811114

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8945200358670875

> <JCHEM_PKA_STRONGEST_BASIC>
4.275138560510123

> <JCHEM_POLAR_SURFACE_AREA>
283.46999999999997

> <JCHEM_REFRACTIVITY>
112.00679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7n-Methyl-8-Hydroguanosine-5'-Triphosphate

$$$$


definition_checksum: 1aa183e212ca3db4b94d4e0a6eb4c348
format: sdf
definition:
  Mrv0541 02231216532D          

 17 17  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.8875    0.0000 F   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03359

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1

> <INCHI_KEY>
InChIKey=KGVDBJQLTHWAJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.468604219882685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.105488344

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H15F3NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.909220462805079

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
250.2375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.545280022826022

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.52879914540592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.935032733696024

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
69.08280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
M-(N,N,N-Trimethylammonio)-2,2,2-Trifluoro-1,1-Dihydroxyethylbenzene

$$$$


definition_checksum: f4976156ead03dd03226c23f093fcdf6
format: sdf
definition:
  Mrv0541 02231216532D          

 11 11  0  0  1  0            999 V2000
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03360

> <SMILES>
CC(=O)N1CCC[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=GNMSLDIYJOSUSW-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.446506843711768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
157.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-acetylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.48719913400000003

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
157.1671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.893524455893097

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1182616826574119

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
37.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylproline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetylproline

$$$$


definition_checksum: 2d0c02a9d5d7a147ee0d98f450874845
format: sdf
definition:
  Mrv0541 02231216532D          

 29 31  0  0  1  0            999 V2000
    1.4042   -5.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -5.6316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2482   -6.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -4.9642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3137   -5.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -6.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -7.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -5.6786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -4.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -2.8296    0.0000 C   0  0  0  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
    2.4209   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -3.9721    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4374   -4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -3.9721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -4.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -4.7926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 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
 17 29  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03361

> <SMILES>
C[C@@H](O)[C@@]12NC3=NC(C)=NC=C3CN1C(C)=C(CCO[P@](O)(=O)OP(O)(O)=O)S2

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m1/s1

> <INCHI_KEY>
InChIKey=UQFVHIGKDHNMJT-YMTOWFKASA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.7547134684183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
468.063357414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N4O8P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-3.192105281387258

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
468.359

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2073008233546174

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0622058730205266

> <JCHEM_PKA_STRONGEST_BASIC>
4.892226902339697

> <JCHEM_POLAR_SURFACE_AREA>
174.57

> <JCHEM_REFRACTIVITY>
110.35349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

$$$$


definition_checksum: 9119d809a2f7d5b5eaabe11dbeba87ef
format: sdf
definition:
  Mrv0541 02231216532D          

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

> <DATABASE_ID>
DB03362

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=XXEWFEBMSGLYBY-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.871886584138966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
174.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-6-(dimethylamino)hexanoic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-2.712961011238819

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MASS>
174.2407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842087440876693

> <JCHEM_PKA_STRONGEST_BASIC>
9.979156400775684

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
47.8788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-dimethyl-lysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Dimethyl-Lysine

$$$$


definition_checksum: 787d886ff69ac7987d2a58b964167329
format: sdf
definition:
  Mrv0541 02231216532D          

 44 48  0  0  1  0            999 V2000
  -12.3579    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5374    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0525    3.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  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
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  1  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  1  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  2  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  2  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 26 31  1  1  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
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  CHG  2   6   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03363

> <SMILES>
CC(=O)C1=C[N+](=CC=C1)[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/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13+,15-,16+,17-,18+,21-,22+/m0/s1

> <INCHI_KEY>
InChIKey=KPVQNXLUPNWQHM-OZQKWLPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.07426237788372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
662.113872658

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N6O14P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-1-[(2S,3S,4R,5S)-5-({[(S)-({[(2R,3S,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]-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-9.754409364824282

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
662.437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6710243947852463

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574243061209454

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693356082283

> <JCHEM_POLAR_SURFACE_AREA>
295.06999999999994

> <JCHEM_REFRACTIVITY>
142.19960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Acetylpyridine Adenine Dinucleotide

$$$$


definition_checksum: 5d2bfb0269d2599019a3be4b3a69a4f2
format: sdf
definition:
  Mrv0541 02231216532D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03364

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=DEWDMTSMCKXBNP-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.78489567403587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
192.05686295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.4419818669999997

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
192.236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.172884796776888

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.942673089101605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2682360903757806

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
45.70650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamyl-D-methionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Carbamyl-D-Methionine

$$$$


name: DTQ
definition_checksum: 1a95203a37551f9176bd580ce95d246f
format: sdf
definition:
DTQ
  Mrv0541 02231216532D          

 22 24  0  0  0  0            999 V2000
   -1.3650   -0.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03365

> <SMILES>
COC1=CC2=NC=NC(NC3=CC(O)=CC=C3)=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)

> <INCHI_KEY>
InChIKey=BNDYIYYKEIXHNK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.053197612089168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
297.111341361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.840537990666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
297.3086

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.869953194212655

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66601078102564

> <JCHEM_PKA_STRONGEST_BASIC>
4.6188802243309635

> <JCHEM_POLAR_SURFACE_AREA>
76.50000000000001

> <JCHEM_REFRACTIVITY>
82.5075

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03365

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-Hydroxyanilino]-6,7-Dimethoxyquinazoline

$$$$


name: PF3
definition_checksum: c3ce20cdd651f17dcb7cf00023e221f0
format: sdf
definition:
PF3
  Mrv0541 02231216532D          

 32 35  0  0  0  0            999 V2000
   -0.9503    1.2920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -4.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -4.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -3.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    2.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    1.3689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6613    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    2.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    0.7850    0.0000 H   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  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03367

> <SMILES>
[H][C@](CC(O)=O)(NC(=O)C1=CC(=CS1)C1=CC=C(C=C1)C1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1

> <INCHI_KEY>
InChIKey=VMTJQZUZINLEKC-JOCHJYFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0073178561664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
428.119463206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H20N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.764196870120693

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
428.503

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.34051477742521

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.463191564291321

> <JCHEM_PKA_STRONGEST_BASIC>
5.188288118158689

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
120.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-phenyl-3-({4-[4-(pyridin-4-yl)phenyl]thiophen-2-yl}formamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03367

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PF-00356231

$$$$


name: HQQ
definition_checksum: 0a3804bc18455b77b9ca4e04fbe1454b
format: sdf
definition:
HQQ
  Mrv0541 02231216532D          

 23 25  0  0  0  0            999 V2000
   -0.4477   -2.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -3.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -2.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03368

> <SMILES>
CC1(C(=O)NC(=O)NC1=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)

> <INCHI_KEY>
InChIKey=RTBMLCLTYAPKIF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.41179162116299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.462048646

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
310.3041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.805567121737111

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.13945532779512

> <JCHEM_PKA_STRONGEST_BASIC>
-8.702872826342375

> <JCHEM_POLAR_SURFACE_AREA>
84.50000000000001

> <JCHEM_REFRACTIVITY>
81.38610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione

$$$$


name: 9AP
definition_checksum: 091e2fcc243e76c31ce44e6706b4870d
format: sdf
definition:
9AP
  Mrv0541 02231216532D          

 15 17  0  0  0  0            999 V2000
    1.9847    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03369

> <SMILES>
NC1=CC2=C(C=CC=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2

> <INCHI_KEY>
InChIKey=KIHQWOBUUIPWAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.85719228483197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthren-9-amine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.1232733753333335

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
193.2438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.801002646712732

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
63.658800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-aminophenanthrene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Aminophenanthrene

$$$$


name: FR7
definition_checksum: 739112bbaccfadfe009363b25add0dec
format: sdf
definition:
FR7
  Mrv0541 02231216532D          

 24 25  0  0  0  0            999 V2000
   -1.4190    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -0.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -1.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    0.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.2478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0491    1.0728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6653    1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -2.2272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -1.4022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    0.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    0.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  6  0  0  0
 10 11  1  1  0  0  0
 10 22  1  0  0  0  0
 10 24  1  6  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 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03370

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCC1=CC=CC(Cl)=C1Cl)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1

> <INCHI_KEY>
InChIKey=HCJYSIGJDKNVRU-TVQRCGJNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72572460526988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.069782217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.766974901333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
342.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.880361854060318

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.881193866432639

> <JCHEM_PKA_STRONGEST_BASIC>
3.5279486445413037

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
86.5754

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]imidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR239087

$$$$


definition_checksum: c9e0c2613d143ee882266bdc9d5f1900
format: sdf
definition:
  Mrv0541 02231216532D          

 20 20  0  0  1  0            999 V2000
    0.7223    1.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.2631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0078   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4211   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.1494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9363   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -1.1414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0788   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9762   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.1862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1493    0.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.9734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  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
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03371

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-7,9,13-15,18H,1-3,12H2,(H,16,17)/t4-,5+,6-,7+,9+,10-/m0/s1

> <INCHI_KEY>
InChIKey=RIKLYUCLKNWIRM-IZLJMQPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.139221206761853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
299.101644762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18FNO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-2-amino-5-{[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxypentanoic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-4.473813593484113

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
299.2502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.327058945676505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7850821893056907

> <JCHEM_PKA_STRONGEST_BASIC>
9.279831141746897

> <JCHEM_POLAR_SURFACE_AREA>
162.70000000000002

> <JCHEM_REFRACTIVITY>
59.228500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S)-2-amino-5-{[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Modified Ribosylated Glutamyl Ester

$$$$


name: MHC
definition_checksum: f1277803edd989b62f0d2c61447b38f0
format: sdf
definition:
MHC
  Mrv0541 02231216532D          

 18 20  0  0  0  0            999 V2000
    2.9936   -1.7464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    0.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03372

> <SMILES>
SCCC(=O)N1CCC2=C(C1)NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2

> <INCHI_KEY>
InChIKey=UGWLHSPOMCORRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.00787360654008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
260.098333834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-sulfanylpropan-1-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.8713226299999999

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
260.355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.368796792305748

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121898205392284

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2288307891119006

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
75.57570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-sulfanylpropan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03372

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Mercapto-1-(1,3,4,9-Tetrahydro-B-Carbolin-2-Yl)-Propan-1-One

$$$$


definition_checksum: adc78a1db7504d40f73f89416ccce2b2
format: sdf
definition:
  Mrv0541 02231216532D          

 34 38  0  0  0  0            999 V2000
    9.1414   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   -4.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -3.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -2.5093    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -2.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    1.3152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 16 18  4  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 18 33  4  0  0  0  0
 14 33  4  0  0  0  0
 33 34  4  0  0  0  0
 11 34  4  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03373

> <SMILES>
CC(=N)N1CCC(CC1)Oc1ccc2nc(C)[n+](CC3=CC=C4C=CC(=CC4=C3)C(N)=N)c2c1

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.511283327552576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
454.248109612

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C27H30N6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1,3-benzodiazol-1-ium

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
-2.2947214118050785

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
454.5667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
12.450515398963528

> <JCHEM_POLAR_SURFACE_AREA>
102.96000000000001

> <JCHEM_REFRACTIVITY>
156.0967

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1,3-benzodiazol-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ZK-806711

$$$$


name: TYI
definition_checksum: 82a55b0aeb65c1fa28d9c504fcdb65d4
format: sdf
definition:
TYI
  Mrv0541 02231216532D          

 16 16  0  0  0  0            999 V2000
   -0.0572    1.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    0.8505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6573    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006   -1.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -2.4495    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.0255    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.5585    0.0000 H   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
  2 11  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  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
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03374

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.104949295437592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
432.867179999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9I2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
0.3690120783842349

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
432.9816

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.248809557381356

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4803141368137829

> <JCHEM_PKA_STRONGEST_BASIC>
9.448403835672156

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
73.82220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diiodotyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Diiodotyrosine

$$$$


definition_checksum: 63232dd5e7f5057fc9fbd5df149d3a1e
format: sdf
definition:
  Mrv0541 02231216532D          

 28 30  0  0  1  0            999 V2000
   -7.2751    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    2.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5606    3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    0.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.7832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5201    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3806    0.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8007   -0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    1.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1639    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 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
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03376

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6-,8-,9+,13+/m0/s1

> <INCHI_KEY>
InChIKey=CWWYMWDIYBJVLP-KOMLLWLHSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
38.20999325163774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
417.106666687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N7O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]propan-1-one

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-3.9150244169233877

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
417.398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.461934293368277

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7487425816679845

> <JCHEM_PKA_STRONGEST_BASIC>
6.761813629456371

> <JCHEM_POLAR_SURFACE_AREA>
217.79999999999998

> <JCHEM_REFRACTIVITY>
92.1423

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
'5'-O-(N-(L-Alanyl)-Sulfamoyl)Adenosine

$$$$


definition_checksum: 052e378ea333dd20c853ef9275d19fd3
format: sdf
definition:
  Mrv0541 02231216542D          

  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 C   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>
DB03379

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=NLBSQHGCGGFVJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.811930141491738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
154.003109846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phosphonopropanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-1.4632385129999999

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MASS>
154.0584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.390324231050637

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7999748979931356

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
28.0858

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phosphonopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Carboxyethylphosphonic Acid

$$$$


name: TYC
definition_checksum: 68cf94f5008803a11e323ab83bbf7a80
format: sdf
definition:
TYC
  Mrv0541 02231216542D          

 14 14  0  0  0  0            999 V2000
   -0.1255    1.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3035    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    2.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -1.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    0.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    1.3859    0.0000 H   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
  2  5  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  2  0  0  0  0
  3 13  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
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03380

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=PQFMNVGMJJMLAE-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.56092847643291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
180.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)propanamide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.194346581161179

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
180.2038

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.42337641463116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.518871395725094

> <JCHEM_PKA_STRONGEST_BASIC>
8.027456876173645

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
48.91940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tyrosinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03380

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Tyrosinamide

$$$$


definition_checksum: 1cd26b929e9c795f6ac897b292d8825b
format: sdf
definition:
  Mrv0541 02231216542D          

 17 16  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03381

> <SMILES>
CCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

> <INCHI_KEY>
InChIKey=NIOYUNMRJMEDGI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38660774965068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
240.245315646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H32O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecanal

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
6.097966525333334

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MASS>
240.4247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
76.1582

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03381

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexadecanal

> <SYNONYMS>
N-hexadecanal; Palmitaldehyde

$$$$


definition_checksum: 01c26e8fccc6789f844e303b82414739
format: sdf
definition:
  Mrv0541 02231216542D          

  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  RAD  1   4   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03382

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6NO3S/c4-2(1-8-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=KLKIIDDWGJYRSN-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.783862624921316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.006838753

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6NO3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-3.214487488740718

> <ALOGPS_LOGS>
0.54

> <JCHEM_MASS>
136.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4223412553563022

> <JCHEM_PKA_STRONGEST_BASIC>
8.382250509442912

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
28.878800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Oxy Cysteine

$$$$


name: CHI
definition_checksum: 44f6478cb8761d7b6b3ea25853fe844b
format: sdf
definition:
CHI
  Mrv0541 02231216542D          

 32 35  0  0  0  0            999 V2000
    4.6419    1.9431    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    0.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2461   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -3.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    1.1181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 32  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03383

> <SMILES>
[H][C@@](CC1=CC=C(F)C=C1)(NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2)C(=O)N1CCC(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1

> <INCHI_KEY>
InChIKey=YDCGVASFVACWKF-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.615559833038056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
443.141197529

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H23ClFN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.474614934

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
443.898

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.561302286918771

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.236682120362016

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9560977275020903

> <JCHEM_POLAR_SURFACE_AREA>
85.43

> <JCHEM_REFRACTIVITY>
116.55569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide

$$$$


name: FXN
definition_checksum: 6bdce46e7962c8474c2b344e57a91d20
format: sdf
definition:
FXN
  Mrv0541 02231216542D          

 16 17  0  0  0  0            999 V2000
   -3.4855   -0.6554    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    1.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.3366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.7491    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
  3  8  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
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03384

> <SMILES>
FC1=CC2=C(NC(=C2)C(=O)NCCS)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)

> <INCHI_KEY>
InChIKey=JFUIHGAGFMFNRD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.358223614547047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
238.057611879

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11FN2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6143871529999998

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
238.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.446288391500293

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.069475293935728

> <JCHEM_PKA_STRONGEST_BASIC>
-1.519805683793416

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
63.6884

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-N-(2-sulfanylethyl)-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03384

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fica

$$$$


definition_checksum: 4c099e0774fd99ee5563d66f811ac341
format: sdf
definition:
  Mrv0541 02231216542D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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>
DB03385

> <SMILES>
Cc1cncn1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.307361109295266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
81.04527317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylimidazole

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.14776867766666665

> <ALOGPS_LOGS>
0.85

> <JCHEM_MASS>
81.0959

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.84588523458505

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
22.970799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylimidazole

$$$$


definition_checksum: c323a11a325adc43264bf123dceeaab7
format: sdf
definition:
  Mrv0541 02231216542D          

 16 17  0  0  1  0            999 V2000
   -1.7575    0.3126    0.0000 N   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03386

> <SMILES>
N[C@@H](CC1=CNC2=C1C(F)=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=DEBQMEYEKKWIKC-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.048105080915377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
222.080455811

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11FN2O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.9432492718962817

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
222.2156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.910352989499017

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.184400327974961

> <JCHEM_PKA_STRONGEST_BASIC>
9.363652620658758

> <JCHEM_POLAR_SURFACE_AREA>
79.11000000000001

> <JCHEM_REFRACTIVITY>
56.41920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluorotryptophane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03386

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Fluorotryptophane

$$$$


definition_checksum: 1f4d9a17436b9fda558398b4db7626fd
format: sdf
definition:
  Mrv0541 02231216542D          

 10  9  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03387

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)

> <INCHI_KEY>
InChIKey=QVIOSGUKMDGWNN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.215346584730094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
147.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[hydroxy(propan-2-yl)carbamoyl]formic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.07681686533333318

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
147.1293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.85179579331943

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7851239677548043

> <JCHEM_PKA_STRONGEST_BASIC>
-5.982965358946324

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
32.0895

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(isopropyl)carbamoyl]formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-N-Isopropyloxamic Acid

$$$$


definition_checksum: bb9d34b0ae72bd56c434495c7d9fd00b
format: sdf
definition:
  Mrv0541 02231216542D          

 28 30  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 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 Cl  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 Cl  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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 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
  7 14  1  0  0  0  0
  4 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
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 18 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
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03388

> <SMILES>
CC(C)N(C(=O)C1=C(Cl)C=C(Cl)C=C1)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)

> <INCHI_KEY>
InChIKey=UKNZREOUDLFUFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.646434345222374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
433.030619519

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H17Cl2NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-phenyl-3-[N-(propan-2-yl)(2,4-dichlorobenzene)amido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.125064752

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MASS>
434.336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5584217348846985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.242655569001608

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
112.55080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[N-isopropyl(2,4-dichlorobenzene)amido]-5-phenylthiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03388

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

$$$$


definition_checksum: 2ddd8729397b5046dfe0bc4e2de524a7
format: sdf
definition:
  Mrv0541 02231216542D          

 10 10  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  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 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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.0000   -2.4750    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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03389

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1

> <INCHI_KEY>
InChIKey=SRBFZHDQGSBBOR-LECHCGJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.184993960607123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.91

> <JCHEM_MASS>
150.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.786263151759016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.310624247742409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265718350182684

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.9609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-xylose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03389

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-D-Xylopyranose

$$$$


definition_checksum: 954e09993373ca9de80cbe45c142e869
format: sdf
definition:
  Mrv0541 02231216542D          

 13 12  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  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    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  1  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
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03390

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5+/m0/s1

> <INCHI_KEY>
InChIKey=LNEZKQHJUNIZIS-CRCLSJGQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.240363403099256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
191.079372531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3-dihydroxy-3-(propylcarbamoyl)propanoic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.532736087

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
191.1818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.174271319673064

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6890182975738908

> <JCHEM_PKA_STRONGEST_BASIC>
-4.131880394212964

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
42.2049

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-propyl-tartramic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Propyl-Tartramic Acid

$$$$


definition_checksum: 238e6f333ea7588cc207e8fab9474e9f
format: sdf
definition:
  Mrv0541 02231216542D          

 23 24  0  0  1  0            999 V2000
   -4.8605   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -2.8350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -2.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0026   -1.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -2.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -4.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150   -4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -5.5665    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03391

> <SMILES>
CSCC[C@@H](N)C1=N\C(=C/C2=CC=C(O)C=C2)C(=O)N1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O3S/c1-23-9-6-13(17)15-18-14(16(22)19(15)7-8-20)10-11-2-4-12(21)5-3-11/h2-5,8,10,13,21H,6-7,9,17H2,1H3/b14-10-/t13-/m1/s1

> <INCHI_KEY>
InChIKey=LJIOFGMVTCMLFG-JFBXQDQPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.66661194620682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
333.114712179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.3299136485618143

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
333.405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.55513807678362

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.246030186279622

> <JCHEM_PKA_STRONGEST_BASIC>
7.850086604955828

> <JCHEM_POLAR_SURFACE_AREA>
95.99000000000001

> <JCHEM_REFRACTIVITY>
92.08700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chromophore (met-tyr-gly)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chromophore (Met-Tyr-Gly)

$$$$


definition_checksum: ab91c0330b6c81c704605e3423157619
format: sdf
definition:
  Mrv0541 02231216542D          

 18 18  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  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
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03392

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=LJBUJRWZZYUNKX-RLMOJYMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.12598796840436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
287.077003069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.0293444080000005

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MASS>
287.2042

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.0033994241073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.331853685038148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802568579608586

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
57.710699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester

$$$$


definition_checksum: f05ec501fe674aabb6b39125d6355b26
format: sdf
definition:
  Mrv0541 02231216542D          

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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03393

> <SMILES>
CC[C@@H]1C[C@H](C)[C@]2(O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C/C=C\[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC4=CC=CC(O)=C4)C(=O)N4CCC[C@H](N4)C(=O)O3)[C@H](C)[C@@H](O)[C@@H]2C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,60+/m0/s1

> <INCHI_KEY>
InChIKey=ONJZYZYZIKTIEG-PMMGGZNHSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
120.511692925905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
1089.661338023

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C60H91N5O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.7474149036666695

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
1090.3902

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.075050449865806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.448806412432765

> <JCHEM_PKA_STRONGEST_BASIC>
0.8173904116902062

> <JCHEM_POLAR_SURFACE_AREA>
273.39

> <JCHEM_REFRACTIVITY>
310.58410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl-

$$$$


definition_checksum: 8b1038068d8e7f2b15788fac21e685c9
format: sdf
definition:
  Mrv0541 02231216542D          

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   13.2234   -6.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6932   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3408   -4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5154   -5.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203   -1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 22 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  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
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03395

> <SMILES>
COC1=CC=C(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1

> <INCHI_KEY>
InChIKey=KQXVERRYBYGQJZ-WRPDIKACSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64783559291084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
656.426133554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H56N6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-[(1S)-1-{[(1S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7491089343333306

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
656.8557

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.53029623295437

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.032070538056276

> <JCHEM_PKA_STRONGEST_BASIC>
9.579912115984543

> <JCHEM_POLAR_SURFACE_AREA>
191.68999999999997

> <JCHEM_REFRACTIVITY>
180.15779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enalkiren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03395

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Enalkiren

$$$$


definition_checksum: e728ffcf99a2f254ff40fa3726fc51e4
format: sdf
definition:
  Mrv0541 02231216542D          

 27 27  0  0  1  0            999 V2000
   -0.2098   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -1.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -2.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6387   -3.1317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6387   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -2.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3532   -1.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -3.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0677   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -2.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -3.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9008   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -3.6782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8132   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -4.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -4.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -4.2558    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
  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 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
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03396

> <SMILES>
CO[C@@H](C(=O)N[C@@H]1CC[C@@H](O)CNC1=O)[C@@H](O)[C@H](O)[C@H](O)\C=C\C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11-,12-,13-,14+,15-/m1/s1

> <INCHI_KEY>
InChIKey=FVBBTOIQETYGOA-JTPZDHBBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.633991602379055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
388.220951388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-1.6281270709999998

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
388.4559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.860002440490522

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.151632236744819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8533535134317614

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
97.96199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide

$$$$


definition_checksum: 734311227707ac53e3525fa02c5290b6
format: sdf
definition:
  Mrv0541 02231216542D          

 39 41  0  0  1  0            999 V2000
   -3.3396   -8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -7.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -7.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3396   -6.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0540   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -5.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0540   -4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -4.7792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6251   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -3.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1962   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.5348   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8443   -6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -6.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9839   -7.4212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3194   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -7.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5638   -7.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -6.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -7.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  6  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  1  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  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 27 32  1  1  0  0  0
 32 33  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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03397

> <SMILES>
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[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/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14+,15+,16-/m0/s1

> <INCHI_KEY>
InChIKey=LFTYTUAZOPRMMI-LSIJYXAZSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
49.618415659979696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
607.081569477

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27N3O17P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
607.3537

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1591675836102326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5185279253200745

> <JCHEM_POLAR_SURFACE_AREA>
300.4099999999999

> <JCHEM_REFRACTIVITY>
117.55709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-Diphosphate-N-Acetylglucosamine

$$$$


definition_checksum: 8486e858f72128cf58386f0016af4cbb
format: sdf
definition:
  Mrv0541 02231216542D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03399

> <SMILES>
CC[N+]#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1

> <INCHI_KEY>
InChIKey=JEGVKBYNUPNGJU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.566388139905458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
56.050024197

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C3H6N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl(methylidyne)azanium

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
-1.6016010485426124

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
56.0864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.270003554434673

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
17.459799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl isocyanide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03399

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl Isocyanide

$$$$


name: PPT
definition_checksum: dad473b4d369dc546ef268faad08bb01
format: sdf
definition:
PPT
  Mrv0541 02231216542D          

 12 12  0  0  0  0            999 V2000
    0.9141    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    2.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437   -1.3394    0.0000 C   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  2  0  0  0  0
  2  4  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
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  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>
DB03400

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=LDYGRLNSOKABMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.186242440264643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
164.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylphenyl)propanoic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5689841596666665

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
164.2011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.848286126593266

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
47.007799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(P-tolyl)propionic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(P-Tolyl)Propionic Acid

$$$$


definition_checksum: b4953b908a4e12c314dd7c218b9275a4
format: sdf
definition:
  Mrv0541 02231216542D          

 24 24  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    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
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03401

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4+,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=MMWCIQZXVOZEGG-WZWPATEWSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
29.601743044203836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
419.962379346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O15P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
420.0956

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.036823557327442

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6688996734755257

> <JCHEM_POLAR_SURFACE_AREA>
260.96999999999997

> <JCHEM_REFRACTIVITY>
68.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Myo-Inositol-1,4,5-Triphosphate

$$$$


definition_checksum: c26e4cc540f4841b652ceddfe1f0c59b
format: sdf
definition:
  Mrv0541 02231216542D          

 50 49  0  0  1  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9434   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8013   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    9.3690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.1210    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7710    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.0894   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.9473   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.8052   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  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  1  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  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03402

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCOC[C@@H](COP(O)(O)=O)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38+,39+,40-,41-,42+,43-/m0/s1

> <INCHI_KEY>
InChIKey=UKQGAMWGTOTQPC-NARORWSISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
94.10846883921984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
732.639677092

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H89O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.73

> <JCHEM_LOGP>
14.93727171333333

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MASS>
733.1369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.272633498266035

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2468323978550968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8578893136083656

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
215.45140000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3R,7S,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03402

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate

$$$$


definition_checksum: 0afc7ab927b1a5ee82a92000f81590dc
format: sdf
definition:
  Mrv0541 02231216542D          

 21 22  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.1080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03403

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=IERHLVCPSMICTF-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.034470356210853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
323.051850951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N3O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.2894158434084475

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
323.1965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2513213069649485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327707533728791

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6158262410770788

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03403

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Monophosphate

$$$$


definition_checksum: eb9b4bd30f2807ccc2a230b484264b12
format: sdf
definition:
  Mrv0541 02231216552D          

 37 44  0  0  1  0            999 V2000
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -1.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  1  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -3.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -4.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 25 24  1  1  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 23 36  1  0  0  0  0
 25 37  1  0  0  0  0
  9 37  1  0  0  0  0
 14 37  1  0  0  0  0
M  CHG  2   6   1  24   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03404

> <SMILES>
CC1=C2C=C3C(C)=C(C)C4=[N+]3[Fe@]35N6C(=C4)C(C)=C(C(O)=O)C6=CC4=[N+]3C(=CC(N25)=C1C)C(C)=C4C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19;/h7-10H,1-6H3,(H4,29,30,31,32,33,34,35,36);/q;+4/p-2/b17-7-,18-7-,19-8-,20-9-,21-8-,22-9-,23-10-,24-10-;

> <INCHI_KEY>
InChIKey=OGSDPEJQVNAKLA-ZTZLPJICSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
58.73664261861329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
536.114697409

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C28H24FeN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4,20-dicarboxy-5,9,10,14,15,19-hexamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.3058516170565083

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
536.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3541938608024324

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4171461286753813

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
143.17439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-4,20-dicarboxy-5,9,10,14,15,19-hexamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin

> <BRANDS>
Panhematin

$$$$


definition_checksum: 1435b51294de30d50838f52a833aee9c
format: sdf
definition:
  Mrv0541 02231216552D          

 43 45  0  0  1  0            999 V2000
    4.4681   -8.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448   -8.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -8.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274  -10.1191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2570  -10.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337  -11.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808  -11.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633  -12.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400  -12.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696  -13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463  -14.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759  -14.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289  -15.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522  -14.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226  -13.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -9.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0444   -8.3532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2649   -8.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9690   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5091   -5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -6.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03405

> <SMILES>
CC(C)C[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@@H](CC(C)C)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27-/m1/s1

> <INCHI_KEY>
InChIKey=GXENQLUSOCKXDN-ZONZVBGPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
64.11191850633219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
594.305349718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H42N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-{[(3R)-1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.282531563666665

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
594.6985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.204865413140972

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.304537539431877

> <JCHEM_PKA_STRONGEST_BASIC>
-3.430541427946116

> <JCHEM_POLAR_SURFACE_AREA>
143.13999999999996

> <JCHEM_REFRACTIVITY>
158.8891999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1R)-1-{[(3R)-1-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoyl]-4-oxopyrrolidin-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[N[(Phenylmethoxy)Carbonyl]-L-Leucyl-4-[[N/N-[(Phenylmethoxy)Carbonyl]-/Nl-Leucyl]Amino]-3-Pyrrolidinone/N

$$$$


