Mrv1909 01132120282D          

 36 39  0  0  0  0            999 V2000
   -1.7718    0.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    0.5745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    2.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -0.6809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -1.3458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  1  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 19  8  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 25  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
 13 14  1  0  0  0  0
 26 24  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 29  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003141

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC=CC=C1.CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=C(F)C=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20FNO3S.C6H6O3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;7-10(8,9)6-4-2-1-3-5-6/h2-5,10,13,19H,6-9,11H2,1H3;1-5H,(H,7,8,9)

> <INCHI_KEY>
UFXQKLQPHZRPDV-UHFFFAOYSA-N

> <FORMULA>
C26H26FNO6S2

> <MOLECULAR_WEIGHT>
531.61

> <EXACT_MASS>
531.118558072

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.012868257535136743

> <JCHEM_AVERAGE_POLARIZABILITY>
38.441210704483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate; benzenesulfonic acid

> <JCHEM_LOGP>
4.307205803333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.339596695968076

> <JCHEM_PKA_STRONGEST_BASIC>
5.115144782942182

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
96.81210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003141

> <NAME>
Prasugrel besylate

> <DRUG_DRUGBANK_ID>
DB06209

> <DRUG_NAME>
Prasugrel

> <CAS_NUMBER>
952340-40-8

> <UNII>
7KYD4NE018

$$$$