Mrv0541 08261312242D          

 27 29  0  0  0  0            999 V2000
   -4.2862   -1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    0.9709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -2.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -0.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -1.3465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    0.0000    0.0000 Cl  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
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  2  0  0  0  0
 16  5  2  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  2  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  2  0  0  0  0
 24 20  2  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000145

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20FNO3S.ClH/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;/h2-5,10,13,19H,6-9,11H2,1H3;1H

> <INCHI_KEY>
JALHGCPDPSNJNY-UHFFFAOYSA-N

> <FORMULA>
C20H21ClFNO3S

> <MOLECULAR_WEIGHT>
409.902

> <EXACT_MASS>
409.091470145

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.012868257535136665

> <JCHEM_AVERAGE_POLARIZABILITY>
37.841691033986336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.307205803333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.339596695968076

> <JCHEM_PKA_STRONGEST_BASIC>
5.115144782942178

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
96.81209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000145

> <NAME>
Prasugrel hydrochloride

> <DRUG_DRUGBANK_ID>
DB06209

> <DRUG_NAME>
Prasugrel

> <CAS_NUMBER>
389574-19-0

> <UNII>
G89JQ59I13

$$$$