11697697
  -OEChem-10051722373D

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    5.4098   -0.5986   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7030   -0.1197   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9368    1.2523   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.0845   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11910

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC2=CC=CC(=C2C(=O)N1C1=CC=C(OCCCN2CCCC2)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3

> <INCHI_KEY>
DDDZBLNULGDPGA-UHFFFAOYSA-N

> <FORMULA>
C23H24F3N3O2

> <MOLECULAR_WEIGHT>
431.459

> <EXACT_MASS>
431.182061514

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.04150400782153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-{4-[3-(pyrrolidin-1-yl)propoxy]phenyl}-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.8596539596666677

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.373819778950349

> <JCHEM_POLAR_SURFACE_AREA>
45.14000000000001

> <JCHEM_REFRACTIVITY>
114.9266

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-{4-[3-(pyrrolidin-1-yl)propoxy]phenyl}-5-(trifluoromethyl)quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$