Mrv1909 05201915292D          

 31 34  0  0  1  0            999 V2000
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 26 27  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15431

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC=CC2=C1N=CN=C2N[C@H](CN1CCC1)C1=CC(=C(Cl)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1

> <INCHI_KEY>
HXAUJHZZPCBFPN-QGZVFWFLSA-N

> <FORMULA>
C21H19ClF3N5O

> <MOLECULAR_WEIGHT>
449.86

> <EXACT_MASS>
449.1230224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.985222743248066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino}quinazoline-8-carboxamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.516151153333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.379120080938833

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.094546412993212

> <JCHEM_PKA_STRONGEST_BASIC>
7.843510682897913

> <JCHEM_POLAR_SURFACE_AREA>
84.14

> <JCHEM_REFRACTIVITY>
114.363

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-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>
DB15431

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
M-2698

> <SYNONYMS>
MSC2363318A

$$$$