Mrv0541 09041312372D          

 21 23  0  0  0  0            999 V2000
    2.3645    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.6952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  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
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  6 21  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01210

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N1CCC2=C(C1)C=CS2)(C(O)=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)/t14-/m0/s1

> <INCHI_KEY>
DCASRSISIKYPDD-AWEZNQCLSA-N

> <FORMULA>
C15H14ClNO2S

> <MOLECULAR_WEIGHT>
307.795

> <EXACT_MASS>
307.043377094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9972110994376078

> <JCHEM_AVERAGE_POLARIZABILITY>
31.106495990770583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.571949822176122

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7884448781756472

> <JCHEM_PKA_STRONGEST_BASIC>
5.753459386030984

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
80.1579

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01210

> <NAME>
Clopidogrel carboxylic acid derivative

> <UNII>
1B9Z4634CD

$$$$