2405215
  -OEChem-10051721143D

 24 25  0     0  0  0  0  0  0999 V2000
    4.2850   -0.2459    0.6717 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.2727    0.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    0.3315   -1.5521 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.3102   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -0.7629    1.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.1260   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -0.0132   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.9658    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.3520   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    0.8316    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    2.2899    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.0759    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -1.4860   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.3943    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -2.2101   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690    1.6717    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    2.6702   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    3.0408    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    2.2051    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -2.4406   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -0.4990    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.5404   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -1.6552    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.1332    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  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
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08069

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CUEYNOAJNUCBAP-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC=CC=C1C1=NNC(=S)N1N

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)

> <INCHI_KEY>
CUEYNOAJNUCBAP-UHFFFAOYSA-N

> <FORMULA>
C9H10N4S

> <MOLECULAR_WEIGHT>
206.267

> <EXACT_MASS>
206.06261703

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2380076569195874

> <JCHEM_AVERAGE_POLARIZABILITY>
21.474255869932428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-3-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.4011313023333334

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.504928290660646

> <JCHEM_PKA_STRONGEST_BASIC>
3.33264090320568

> <JCHEM_POLAR_SURFACE_AREA>
53.65

> <JCHEM_REFRACTIVITY>
61.35230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$