Mrv1652310211601392D          

 45 51  0  0  1  0            999 V2000
    1.8563   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -3.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -4.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -4.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -5.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -5.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -5.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -1.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -1.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    1.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    2.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122    0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    0.1111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9213   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    2.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8579    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    2.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    2.6406    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
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 27 30  1  6  0  0  0
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 31 32  2  0  0  0  0
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 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
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 34 39  2  0  0  0  0
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 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12694

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(CC1=CC=CC=C1)C(=O)CN1C2=CC=CC=C2N2C(=NN=C2C2=CC=CC=C2)[C@H](CC2=CNC3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1

> <INCHI_KEY>
UBNMGTSDHSQBEL-PMERELPUSA-N

> <FORMULA>
C37H34N6O2

> <MOLECULAR_WEIGHT>
594.719

> <EXACT_MASS>
594.274324359

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.48336301897129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-benzyl-2-[(7S)-7-[(1H-indol-3-yl)methyl]-8-oxo-3-phenyl-2,4,5,9-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaen-9-yl]-N-(propan-2-yl)acetamide

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.977514055000001

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.483270813442907

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.879767138582132

> <JCHEM_PKA_STRONGEST_BASIC>
1.568670604447724

> <JCHEM_POLAR_SURFACE_AREA>
87.12

> <JCHEM_REFRACTIVITY>
197.28139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-2-[(7S)-7-(1H-indol-3-ylmethyl)-8-oxo-3-phenyl-2,4,5,9-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaen-9-yl]-N-isopropylacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12694

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CE-326597

$$$$