BI8
  Mrv0541 02231215502D          

 30 34  0  0  0  0            999 V2000
    0.9385   -1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -0.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    2.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    2.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01946

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C2=CC=CC=C12)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>
InChIKey=UQHKJRCFSLMWIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.9395455497618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
398.174275968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H22N4O2

> <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>
1.6893204933484862

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
398.4571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.6138182001743

> <JCHEM_PKA_STRONGEST_BASIC>
10.406616775604393

> <JCHEM_POLAR_SURFACE_AREA>
82.05000000000001

> <JCHEM_REFRACTIVITY>
117.03719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(3-aminopropyl)indol-3-yl]-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[1-(3-Aminopropyl)-1h-Indol-3-Yl]-4-(1-Methyl-1h-Indol-3-Yl)-1h-Pyrrole-2,5-Dione

$$$$