Mrv1909 01302015202D          

 32 36  0  0  0  0            999 V2000
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   -3.4096   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5562   -2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1592   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5499    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8887    2.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    3.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    3.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19  9  1  0  0  0  0
  3  4  2  0  0  0  0
 17 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  8  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12877

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)

> <INCHI_KEY>
BAINIUMDFURPJM-UHFFFAOYSA-N

> <FORMULA>
C27H30N4O

> <MOLECULAR_WEIGHT>
426.564

> <EXACT_MASS>
426.241961602

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9053891722747595

> <JCHEM_AVERAGE_POLARIZABILITY>
48.79384935469528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.624845892

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.915175589169955

> <JCHEM_PKA_STRONGEST_BASIC>
8.013260958889775

> <JCHEM_POLAR_SURFACE_AREA>
38.82

> <JCHEM_REFRACTIVITY>
130.9407

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabexate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12877

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxatomide

> <SYNONYMS>
Oxatomida; Oxatomide; Oxatomidum

> <INTERNATIONAL_BRANDS>
Celtect; Tinset

$$$$