BD4
  Mrv0541 02241213262D          

 24 27  0  0  0  0            999 V2000
    3.9012   -0.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -1.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -2.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    2.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
M  END
> <DATABASE_ID>
DB07444

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(C=C1)N(CCCN)C1=C2C2=C(C(=O)NC2=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)

> <INCHI_KEY>
PKPNSCZPIWCHMW-UHFFFAOYSA-N

> <FORMULA>
C19H19N3O2

> <MOLECULAR_WEIGHT>
321.3731

> <EXACT_MASS>
321.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9512093735873699

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92539473948116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-aminopropyl)-4,9-dimethyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
0.6018942966000852

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.294628038907744

> <JCHEM_PKA_STRONGEST_BASIC>
10.312886681698025

> <JCHEM_POLAR_SURFACE_AREA>
77.12

> <JCHEM_REFRACTIVITY>
94.52329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07444

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

$$$$