448642
  -OEChem-10311712323D

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    3.6403   -2.4792    1.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    3.0018    1.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    0.3276    0.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5167    0.8690    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.8116    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.5981   -3.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -1.6882   -3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -1.1331    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    1.6180   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.7505    1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8508    3.9727   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    2.2974   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    3.6195   -2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9267    0.7625    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4681    2.5071    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    1.2697    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.8217   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -1.7135    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    3.4739    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    2.6183    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0437   -1.7346   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LBFDERUQORUFIN-KRWDZBQOSA-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-/m0/s1

> <INCHI_KEY>
LBFDERUQORUFIN-KRWDZBQOSA-N

> <FORMULA>
C27H26N4O2

> <MOLECULAR_WEIGHT>
438.5209

> <EXACT_MASS>
438.205576096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.67628203163194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-4-(1H-indol-3-yl)-3-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2H-pyrrol-2-one

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
1.3153557762013963

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.432049102572414

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.339972603949223

> <JCHEM_PKA_STRONGEST_BASIC>
9.364692037342406

> <JCHEM_POLAR_SURFACE_AREA>
73.62

> <JCHEM_REFRACTIVITY>
129.7427

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-(1H-indol-3-yl)-3-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}indol-3-yl)pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$