Mrv1909 05201915092D          

 41 45  0  0  1  0            999 V2000
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   -0.0426    5.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0641    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    6.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    4.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    4.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    4.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004    5.9820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15297

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=CC(=C(C=C1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)C(F)(F)F)C(=O)NC1(CC1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1

> <INCHI_KEY>
KXAAIORSMACJSI-AEFFLSMTSA-N

> <FORMULA>
C25H23F6N5O4S

> <MOLECULAR_WEIGHT>
603.54

> <EXACT_MASS>
603.137494393

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.721784629907326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzenesulfonyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.301161946333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.123922250986062

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.771566020795738

> <JCHEM_PKA_STRONGEST_BASIC>
1.8160928997405692

> <JCHEM_POLAR_SURFACE_AREA>
125.16

> <JCHEM_REFRACTIVITY>
142.25539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15297

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Petesicatib

> <SYNONYMS>
Petesicatib

$$$$