GTC
  Mrv0541 02241213412D          

 17 18  0  0  0  0            999 V2000
    0.4038   -0.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5532   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -0.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7092   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    1.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    0.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.4257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    0.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  6  0  0  0
  1  3  1  0  0  0  0
  1 16  1  1  0  0  0
  2 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  6  0  0  0
  3 17  1  1  0  0  0
  4  3  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11 14  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07850

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1

> <INCHI_KEY>
DYLXWYPNDHPRPQ-NTSWFWBYSA-N

> <FORMULA>
C9H13N3O2S

> <MOLECULAR_WEIGHT>
227.283

> <EXACT_MASS>
227.072847365

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1658439957083855

> <JCHEM_AVERAGE_POLARIZABILITY>
23.141328425923994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.6662578986666663

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.714113478858307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.514623319505294

> <JCHEM_PKA_STRONGEST_BASIC>
0.37271670396064327

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
58.5986

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07850

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid

$$$$