39040
  -OEChem-10051720043D

 20 22  0     0  0  0  0  0  0999 V2000
   -0.7151   -2.2739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -0.5932   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    0.7999   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    0.1531   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -1.2119   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    1.1627   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -0.8498    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -1.5946    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.7729   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.3134    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    2.6138    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.5896    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -2.6395    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    1.5160   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    2.3673    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    2.8834    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    3.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    2.8838   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.8638    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02891

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2N3C=NN=C3SC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

> <INCHI_KEY>
DQJCHOQLCLEDLL-UHFFFAOYSA-N

> <FORMULA>
C9H7N3S

> <MOLECULAR_WEIGHT>
189.237

> <EXACT_MASS>
189.036067929

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.82439379599876e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
18.842567067938948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.4712044383333334

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8424088289777159

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
64.88159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$