Mrv1718010311712322D          

 35 40  0  0  0  0            999 V2000
   -2.0125    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -3.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -2.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2134   -2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -3.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -3.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    2.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586    3.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 26  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  5 34  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 25  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07456

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C=C(C2=CC=CC=C12)C1=C(C(=O)N([H])C1=O)C1=CN(CC[C@H]2CCCN2C)C2=CC=CC=C12

> <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>
LBFDERUQORUFIN-QGZVFWFLSA-N

> <FORMULA>
C27H26N4O2

> <MOLECULAR_WEIGHT>
438.5209

> <EXACT_MASS>
438.205576096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.73688321427713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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>
2.885073587987033

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.044652235819587

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.547189040450785

> <JCHEM_PKA_STRONGEST_BASIC>
10.212792306296949

> <JCHEM_POLAR_SURFACE_AREA>
70.13

> <JCHEM_REFRACTIVITY>
129.42100000000002

> <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

$$$$