448943
  -OEChem-10311712323D

 59 64  0     1  0  0  0  0  0999 V2000
   -2.0318    3.8952   -1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054    0.4478   -2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086   -1.7085   -0.7791 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.6475    1.3546   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    2.4279   -1.8147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -3.0257   -1.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.3424   -0.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8764    0.4461    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1765   -0.3467    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.2290   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -1.5492   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    1.2267   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -2.5868   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    1.5074    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    1.3384   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    1.4839   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.5922    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    1.5150   -0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    1.5773    2.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.5028   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    1.7547    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -0.9013   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    2.7778   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    1.7385    3.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    1.8261    3.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302    1.0805   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -1.6593    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -1.7723   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -2.9867   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.3395    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -4.0145    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -2.3573    2.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -3.6735    2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298    0.0420   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    0.5255    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    1.4613   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    0.2506   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546   -0.6655    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.7962   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.6791    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -1.3317   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -2.4383   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.6739   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.8465    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407   -3.5747   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -2.1923   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -2.7451   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    1.2236   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    1.5059    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    1.8258    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    1.7952    4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    1.9511    4.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    3.0877   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -1.6152   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -3.8596   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -0.3190    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -5.0395    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -2.1164    3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -4.4482    2.8713 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 53  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  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
 15 48  1  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
 19 49  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
 21 50  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
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07456

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LBFDERUQORUFIN-QGZVFWFLSA-N/SDF?record_type=3d

> <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

$$$$