89808643
  -OEChem-05201911293D

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    0.3432   -1.5249   -0.3778 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1831    0.9794    1.2934 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    0.5459    1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -4.2576   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -3.2632    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -4.2076    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -2.8731   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -1.5435    0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7505   -0.3511   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    0.6197    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -0.6734    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.2248   -1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    1.7170   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -0.7119   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.8724   -2.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.8434   -1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.1595    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    2.7357    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -1.5650   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.1494   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    0.9227    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.5542   -1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557   -0.6960   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623    1.0306    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -3.7827    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2917   -2.4239    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2234   -3.7292    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -2.9931   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -3.7065    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.4867    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.8017   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.5111    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3001    1.1173    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15431

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HXAUJHZZPCBFPN-QGZVFWFLSA-N/SDF?record_type=3d

> <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

$$$$