Mrv1909 07282215042D          

 36 40  0  0  0  0            999 V2000
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   -2.1229    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4047    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -2.4780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    1.6539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8698    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    2.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7 33  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB16878

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC2=C(C=C1)C(=NN(CC(=O)N(C)C1=CC3=C(C=C1)N=C(C)O3)C2=O)C1=CC=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3

> <INCHI_KEY>
XRPSUWYWZUQALB-UHFFFAOYSA-N

> <FORMULA>
C27H23FN4O4

> <MOLECULAR_WEIGHT>
486.503

> <EXACT_MASS>
486.1703334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5262348745123793e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
50.89332159482797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[7-ethoxy-4-(3-fluorophenyl)-1-oxo-1,2-dihydrophthalazin-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.5482899073333343

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.58067354897343

> <JCHEM_PKA_STRONGEST_BASIC>
0.9995560830742389

> <JCHEM_POLAR_SURFACE_AREA>
88.24000000000001

> <JCHEM_REFRACTIVITY>
131.07750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16878

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
FDL169

> <SYNONYMS>
2-(7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2(1H)-yl)-N-methyl-N-(2-methylbenzo(D)oxazol-6-yl)acetamide; 2-(7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2(1H)-yl)-N-methyl-N-(2-methylbenzo[D]oxazol-6-yl)acetamide

$$$$