Mrv0541 08221314122D          

 27 28  0  0  1  0            999 V2000
   -0.3581    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    0.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3564    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.0875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -0.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -1.2299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 15 18  1  1  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
 15 27  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018700

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1

> <INCHI_KEY>
FDEODCTUSIWGLK-RSAXXLAASA-N

> <FORMULA>
C16H18ClNO6S2

> <MOLECULAR_WEIGHT>
419.9

> <EXACT_MASS>
419.0264064

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.773986677456676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.031763907999999

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.137540159712261

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
84.92699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopidogrel; sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Clopidogrel hydrogen sulfate

> <CAS>
135046-48-9

$$$$