Mrv0541 09041310002D          

 18 20  0  0  0  0            999 V2000
    0.0565    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    3.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    1.9354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4135    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    2.7604    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
DBMET00096

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+]1(CC2=CC=CC=C2Cl)CCC2=C(C1)C=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2

> <INCHI_KEY>
YEICEJCPALKCAT-UHFFFAOYSA-N

> <FORMULA>
C14H14ClNOS

> <MOLECULAR_WEIGHT>
279.785

> <EXACT_MASS>
279.048462472

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012549534143944257

> <JCHEM_AVERAGE_POLARIZABILITY>
28.672783289705677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
3.0715550726666656

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.599893090849946

> <JCHEM_PKA_STRONGEST_BASIC>
3.2087171589075827

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
76.37289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00096

> <NAME>
Ticlopidine N-oxide

> <UNII>
9HC6V97IZ0

$$$$