Mrv0541 09041310082D          

 19 20  0  0  0  0            999 V2000
    6.2449   -2.5850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   -5.0599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885   -3.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3885   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2463   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2463   -4.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9608   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01202

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1CN(CC2=CC=CC=C2Cl)CCC1S

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClNO2S/c15-12-4-2-1-3-10(12)8-16-6-5-13(19)11(9-16)7-14(17)18/h1-4,11,13,19H,5-9H2,(H,17,18)

> <INCHI_KEY>
LDXFVLBQZWBGBA-UHFFFAOYSA-N

> <FORMULA>
C14H18ClNO2S

> <MOLECULAR_WEIGHT>
299.816

> <EXACT_MASS>
299.074677222

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.028786286674295614

> <JCHEM_AVERAGE_POLARIZABILITY>
31.134866649723115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[(2-chlorophenyl)methyl]-4-sulfanylpiperidin-3-yl}acetic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
-0.13861840604161701

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.036025070588725

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.932393767092028

> <JCHEM_PKA_STRONGEST_BASIC>
8.51666971735601

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
79.89040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01202

> <NAME>
Active metabolite of Ticlopidine

$$$$