Mrv1909 02092020402D          

 30 34  0  0  0  0            999 V2000
   -1.1307    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    2.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702    1.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    1.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.0251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -0.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  2  0  0  0  0
 14 15  2  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18 19  1  0  0  0  0
  8 13  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  2  0  0  0  0
 21 20  1  0  0  0  0
 20 18  2  0  0  0  0
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  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  2  0  0  0  0
 10 12  1  0  0  0  0
 22 23  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  1  0  0  0  0
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  1  2  2  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 20  2  1  0  0  0  0
  5  6  2  0  0  0  0
 19 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01946

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)

> <INCHI_KEY>
UQHKJRCFSLMWIA-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O2

> <MOLECULAR_WEIGHT>
398.4571

> <EXACT_MASS>
398.174275968

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971807480398714

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81543968342477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
1.6893202687644282

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.613817896726415

> <JCHEM_PKA_STRONGEST_BASIC>
10.406616698837123

> <JCHEM_POLAR_SURFACE_AREA>
82.05

> <JCHEM_REFRACTIVITY>
117.0372

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01946

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bisindolylmaleimide VIII

$$$$