BI4
  Mrv0541 02241213262D          

 34 39  0  0  0  0            999 V2000
   -0.2383   -3.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -0.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -3.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6327    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    2.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    2.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    1.6866    0.0000 H   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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  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>
DB07458

> <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-/m0/s1

> <INCHI_KEY>
InChIKey=LBFDERUQORUFIN-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.535747907906114

> <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-[(2S)-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>
129.42099999999996

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07458

> <DRUG_GROUPS>
experimental

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

$$$$