444808
  -OEChem-10051720193D

 16 16  0     0  0  0  0  0  0999 V2000
    1.2245   -2.5667    0.1122 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    1.0328   -0.8384 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.3738    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    0.6831    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -0.9240    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    1.4395    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -1.1559   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    1.2075   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.0901   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    1.5794    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -0.0923    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986    2.4578    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -2.1579   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    2.0373   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -0.2704   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.1898   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03630

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
SCC1=CC=CC=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

> <INCHI_KEY>
KVYARXTXGITUCU-UHFFFAOYSA-N

> <FORMULA>
C7H7IS

> <MOLECULAR_WEIGHT>
250.1

> <EXACT_MASS>
249.931314334

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011968152057194603

> <JCHEM_AVERAGE_POLARIZABILITY>
18.9912959057978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-iodophenyl)methanethiol

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.3862099229999996

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.921452820144472

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.265

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$