BI3
  Mrv0541 02241213262D          

 29 33  0  0  0  0            999 V2000
   -2.8973   -2.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -0.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111   -0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    2.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    2.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -1.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  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  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07457

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)

> <INCHI_KEY>
APYXQTXFRIDSGE-UHFFFAOYSA-N

> <FORMULA>
C23H20N4O2

> <MOLECULAR_WEIGHT>
384.4305

> <EXACT_MASS>
384.158625904

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971810140141862

> <JCHEM_AVERAGE_POLARIZABILITY>
41.76812618218202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
1.465675802412741

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044662625241457

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.613867461918502

> <JCHEM_PKA_STRONGEST_BASIC>
10.406606212035284

> <JCHEM_POLAR_SURFACE_AREA>
92.91

> <JCHEM_REFRACTIVITY>
112.14050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07457

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

$$$$