Mrv1909 12031915052D          

 39 43  0  0  0  0            999 V2000
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   -0.4102   -3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04727

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C1=C(C2=C(N)N=CN=C2O1)C1=CC=C(NC(=O)NC2=C(F)C=CC(=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)

> <INCHI_KEY>
FGZIONRFHVNRJB-UHFFFAOYSA-N

> <FORMULA>
C27H19F4N5O3

> <MOLECULAR_WEIGHT>
537.4651

> <EXACT_MASS>
537.142402319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.89237319499472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.564592832666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.88718334793548

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.325271846689125

> <JCHEM_PKA_STRONGEST_BASIC>
3.290583239726126

> <JCHEM_POLAR_SURFACE_AREA>
115.30000000000001

> <JCHEM_REFRACTIVITY>
139.32789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{4-[4-Amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

$$$$