Mrv1718006121809572D          

 34 37  0  0  0  0            999 V2000
    5.9784    0.6456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.6456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.5620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729   -0.1913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    0.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -0.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    1.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  9 28  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 22  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 31  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06350

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=C(F)C=C2C(NC(=O)N(C2=O)C2=CC=C(NC(=O)NS(=O)(=O)C3=CC=C(Cl)S3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)

> <INCHI_KEY>
LGSDFTPAICUONK-UHFFFAOYSA-N

> <FORMULA>
C20H15ClFN5O5S2

> <MOLECULAR_WEIGHT>
523.94

> <EXACT_MASS>
523.0187168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
49.7046513737169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-chlorothiophen-2-yl)sulfonyl]-1-{4-[6-fluoro-7-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl]phenyl}urea

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.462878781333332

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.432233183268792

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6894201421385215

> <JCHEM_PKA_STRONGEST_BASIC>
2.013613262240925

> <JCHEM_POLAR_SURFACE_AREA>
136.70999999999998

> <JCHEM_REFRACTIVITY>
125.94660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elinogrel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06350

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elinogrel

> <SYNONYMS>
Elinogrel

> <SALTS>
Elinogrel potassium

$$$$