X98
  Mrv0541 02241214172D          

 34 38  0  0  0  0            999 V2000
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    0.2139   -1.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    1.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    2.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2151    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9295    3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1083   -2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9687   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1764   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -2.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB08738

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1C(=O)CCN1C(=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1

> <INCHI_KEY>
KWCKZIJGKMCYCI-QFIPXVFZSA-N

> <FORMULA>
C26H28N4O3

> <MOLECULAR_WEIGHT>
444.5255

> <EXACT_MASS>
444.216140782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.727273616159324e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
47.214890521374436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-oxo-3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]propyl}-3-phenyl-1,2-dihydroquinoxalin-2-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.247151140666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5106319726715554

> <JCHEM_POLAR_SURFACE_AREA>
73.29

> <JCHEM_REFRACTIVITY>
127.2636

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one

$$$$