Mrv1909 02012321192D          

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   -0.2811    2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9966    0.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03600

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CC(F)(F)F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF4N2O2/c18-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)19)23-15(25)16(26)24(13)8-17(20,21)22/h1-7,15,25H,8H2

> <INCHI_KEY>
UUODKRKSEPDUBO-UHFFFAOYSA-N

> <FORMULA>
C17H11ClF4N2O2

> <MOLECULAR_WEIGHT>
386.73

> <EXACT_MASS>
386.044518

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00021213044153731462

> <JCHEM_AVERAGE_POLARIZABILITY>
32.799076122065514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.885145053666667

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.879145353118947

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.67330456856219

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8362019173780877

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
86.67680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03600

> <NAME>
3-hydroxy-2-oxoquazepam

> <CAS_NUMBER>
87075-15-8

> <UNII>
RT2K8QL6A5

$$$$