Mrv0541 09041312252D          

 18 20  0  0  0  0            999 V2000
    6.6574   -2.5850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0105   -4.8989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -3.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4920   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
  5 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01209

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC=C1CN1CCC2=C(C=CS2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClNOS/c15-12-4-2-1-3-10(12)9-16-7-5-13-11(14(16)17)6-8-18-13/h1-4,6,8H,5,7,9H2

> <INCHI_KEY>
KQQBLQBNIVSMLU-UHFFFAOYSA-N

> <FORMULA>
C14H12ClNOS

> <MOLECULAR_WEIGHT>
277.769

> <EXACT_MASS>
277.032812408

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1111167064369134e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
27.802880798687074

> <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-4-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.5525259146666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6754877565094863

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
74.65710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01209

> <NAME>
Ticlopidine lactam analog (M8)

> <UNII>
GG3DOK0S6I

$$$$