ME5
  Mrv0541 02241213552D          

 32 35  0  0  0  0            999 V2000
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    0.1747   -5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2035   -1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -5.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -4.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3831   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1029   -3.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -5.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08174

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCC[C@]1([H])NC(=O)C1=CC=C(C=C1)N1C=CC=CC1=O)NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1

> <INCHI_KEY>
QCPYHSAHOYXXQK-DLBZAZTESA-N

> <FORMULA>
C22H20ClN3O3S

> <MOLECULAR_WEIGHT>
441.931

> <EXACT_MASS>
441.091389918

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9117081909215927e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8393633843048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(1R,2S)-2-[4-(2-oxo-1,2-dihydropyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.5016723009999997

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.907880006868359

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.700062560321642

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6767390588117767

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
117.09579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE

$$$$