Mrv0541 09041312452D          

 23 24  0  0  0  0            999 V2000
    6.2454   -3.2039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5324   -5.6791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -2.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -2.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -4.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034   -4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -4.0291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1034   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8180   -4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8180   -5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324   -4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2469   -4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2454   -4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2454   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9614   -4.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2470   -5.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 15 22  2  0  0  0  0
 10 11  2  0  0  0  0
 13 15  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01163

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@@H](N1CCC(S)=C(CC(O)=O)C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H18ClNO4S/c1-22-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(23)10(9-18)8-14(19)20/h2-5,15,23H,6-9H2,1H3,(H,19,20)/t15-/m0/s1

> <INCHI_KEY>
CXPJTQJWJQRBOF-HNNXBMFYSA-N

> <FORMULA>
C16H18ClNO4S

> <MOLECULAR_WEIGHT>
355.836

> <EXACT_MASS>
355.064506466

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0419308806266474

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45437315447768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
0.21891524611519134

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.004727502958161

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8720870186204293

> <JCHEM_PKA_STRONGEST_BASIC>
5.855731268279388

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
91.78720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01163

> <NAME>
Active Metabolite of Clopidogrel

$$$$