BI2
  Mrv0541 02241213262D          

 34 39  0  0  0  0            999 V2000
   -0.4986   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -1.5321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5536   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    0.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    2.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    3.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    2.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.4408    0.0000 H   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
  2  6  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  6  0  0  0
  6 34  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07456

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CNC3=C2C=CC=C3)CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=LBFDERUQORUFIN-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.07204851558727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
438.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H26N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
2.8750531199218345

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
438.5209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044652966772272

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.553142212168337

> <JCHEM_PKA_STRONGEST_BASIC>
10.225993984909183

> <JCHEM_POLAR_SURFACE_AREA>
70.13

> <JCHEM_REFRACTIVITY>
129.421

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}indol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

$$$$