Mrv1909 05201914402D          

 29 32  0  0  0  0            999 V2000
   -0.2712   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658   -4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -4.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    3.8196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    2.6545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    3.7585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 22  1  0  0  0  0
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 12 24  1  0  0  0  0
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 28 29  2  0  0  0  0
 10 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14995

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=CO1)C(=O)NC1=NN(CC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)

> <INCHI_KEY>
XLLRLAABUFOJPC-UHFFFAOYSA-N

> <FORMULA>
C21H16F3N3O2

> <MOLECULAR_WEIGHT>
399.373

> <EXACT_MASS>
399.119461256

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.98262899469586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)furan-3-carboxamide

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.048454531999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24414660515855

> <JCHEM_PKA_STRONGEST_BASIC>
0.10756008937659756

> <JCHEM_POLAR_SURFACE_AREA>
60.06

> <JCHEM_REFRACTIVITY>
115.38550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-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>
DB14995

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NP-G2-044

$$$$