80G
  Mrv0541 02241213182D          

 13 14  0  0  0  0            999 V2000
   -0.2257   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    2.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.6711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  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
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11 12  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07259

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(C=C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2

> <INCHI_KEY>
YKNLMMDEWQZCLJ-UHFFFAOYSA-N

> <FORMULA>
C11H11NS

> <MOLECULAR_WEIGHT>
189.277

> <EXACT_MASS>
189.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941896699460057

> <JCHEM_AVERAGE_POLARIZABILITY>
21.267606694088876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(thiophen-2-yl)phenyl]methanamine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.523387653666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.233268443267617

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
56.557500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07259

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-thiophen-2-ylphenyl)methanamine

$$$$