H22
  Mrv0541 02241213422D          

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   -0.9757    8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    9.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    9.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    9.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    8.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    6.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8772    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07872

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C1)NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1

> <INCHI_KEY>
IYGIXVNAMZPBDK-CQSZACIVSA-N

> <FORMULA>
C22H20ClFN4O3S

> <MOLECULAR_WEIGHT>
474.936

> <EXACT_MASS>
474.092867128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01756344177548572

> <JCHEM_AVERAGE_POLARIZABILITY>
45.782533457555594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.6775683269999995

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.736919519902719

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.567439565888662

> <JCHEM_PKA_STRONGEST_BASIC>
5.252988374196797

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
122.71329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

$$$$