118107483
  -OEChem-07252213033D

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    8.6329   -2.3592    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -1.8669    2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CCOC1=C(N)N=CN=C1C1=C(C)C(NC(=O)C2=C(F)C=C(C=C2)C2CC2)=CC(F)=C1)C(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)

> <INCHI_KEY>
CUABMPOJOBCXJI-UHFFFAOYSA-N

> <FORMULA>
C27H27F2N5O3

> <MOLECULAR_WEIGHT>
507.542

> <EXACT_MASS>
507.208196075

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3330386784481871

> <JCHEM_AVERAGE_POLARIZABILITY>
50.366567884731616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{6-amino-5-[2-(N-methylprop-2-enamido)ethoxy]pyrimidin-4-yl}-5-fluoro-2-methylphenyl)-4-cyclopropyl-2-fluorobenzamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.364496636666669

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.902702209506295

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.174747759319315

> <JCHEM_PKA_STRONGEST_BASIC>
4.683141344578006

> <JCHEM_POLAR_SURFACE_AREA>
110.44

> <JCHEM_REFRACTIVITY>
139.29769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$