Mrv1909 12281917432D          

 24 27  0  0  0  0            999 V2000
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   -1.8920   -1.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2664    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    1.2219    0.0000 C   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
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12191

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=N\C1=C/C1=C(C)C=C(C)N1)C1=CC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21-22H,1-3H3/b19-10-

> <INCHI_KEY>
RFTSSZJZXOSICM-GRSHGNNSSA-N

> <FORMULA>
C20H19N3O

> <MOLECULAR_WEIGHT>
317.392

> <EXACT_MASS>
317.152812244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004743906895406065

> <JCHEM_AVERAGE_POLARIZABILITY>
37.31950503304367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-2H-pyrrol-5-yl]-1H-indole

> <JCHEM_LOGP>
3.1449211723333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.565260188294936

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971780518937713

> <JCHEM_PKA_STRONGEST_BASIC>
4.678211130090251

> <JCHEM_POLAR_SURFACE_AREA>
53.169999999999995

> <JCHEM_REFRACTIVITY>
100.21510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12191

> <SECONDARY_ACCESSION_NUMBERS>
DB05567

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Obatoclax

> <SYNONYMS>
Obatoclax

> <SALTS>
Obatoclax mesylate

$$$$