Mrv1718006121810002D          

 35 37  0  0  0  0            999 V2000
    5.9780    0.6455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.6455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6150    0.5619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -0.1913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -0.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    1.0521    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.1358    1.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -1.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -1.5421    0.0000 K   0  3  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  CHG  2  12  -1  35   1
M  END
> <DATABASE_ID>
DBSALT002710

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].CNC1=C(F)C=C2C(=O)N(C(=O)NC2=C1)C1=CC=C(NC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClFN5O5S2.K/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;/h2-9H,1H3,(H4,23,24,25,26,28,29,30);/q;+1/p-1

> <INCHI_KEY>
PPADHTVWIWCEDE-UHFFFAOYSA-M

> <FORMULA>
C20H14ClFKN5O5S2

> <MOLECULAR_WEIGHT>
562.03

> <EXACT_MASS>
560.9745983

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19820940534618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.462878781333332

> <ALOGPS_LOGS>
-5.19

> <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>
133.91

> <JCHEM_REFRACTIVITY>
125.14660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium (5-chlorothiophen-2-ylsulfonyl)({4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl}carbamoyl)azanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002710

> <NAME>
Elinogrel potassium

> <DRUG_DRUGBANK_ID>
DB06350

> <DRUG_NAME>
Elinogrel

> <CAS_NUMBER>
936501-01-8

> <UNII>
Z3N9GGR982

$$$$