
 CHEMBL419174

 63 67  0  0  0  0  0  0  0  0999 V2000
   -1.5588    1.6723    1.6339 C   0  0  0  0  0
   -2.3624    0.7762    0.6706 C   0  0  0  0  0
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    0.3819    0.1348    1.0597 C   0  0  0  0  0
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    3.4359    1.9497    1.7029 C   0  0  0  0  0
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   -2.3331   -2.6683    2.3138 N   0  0  0  0  0
   -2.7937   -3.4062    3.4779 C   0  0  0  0  0
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   -2.7422   -5.7763    5.3401 N   0  0  0  0  0
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   -3.4136   -3.1735   -1.6692 N   0  0  0  0  0
   -3.4802   -4.4823   -2.1959 C   0  0  0  0  0
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   -3.6812   -7.0280   -3.3464 C   0  0  0  0  0
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   -4.2511   -4.6802   -3.3497 C   0  0  0  0  0
   -3.7752   -8.3547   -3.9508 N   0  0  0  0  0
   -3.9479   -8.4123   -5.1762 O   0  0  0  0  0
   -3.6804   -9.3342   -3.1981 O   0  0  0  0  0
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   -1.7245    2.7246    1.3771 H   0  0  0  0  0
   -3.4337    0.9365    0.8496 H   0  0  0  0  0
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    0.8504    3.0718    2.2354 H   0  0  0  0  0
    3.6655    2.9381    2.0862 H   0  0  0  0  0
    5.4950    1.3966    1.4001 H   0  0  0  0  0
    4.9823   -0.8548    0.5233 H   0  0  0  0  0
    2.6320   -1.6165    0.3054 H   0  0  0  0  0
   -1.7666   -3.1664    1.6265 H   0  0  0  0  0
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   -3.7772   -1.1816   -0.3462 H   0  0  0  0  0
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   -2.2359   -5.4853   -0.7135 H   0  0  0  0  0
   -2.4009   -7.6873   -1.7209 H   0  0  0  0  0
   -4.9443   -6.0809   -4.8348 H   0  0  0  0  0
   -4.7746   -3.8498   -3.8177 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
M  CHG  2  35   1  37  -1
M  END

>  <Chemical Name>
CHEMBL419174

>  <PubChem CID>
44333720

>  <Formula>
C27H26N6O4

>  <Molecular Weight>
498.543000

>  <IUPAC Name>
3-[(4-nitrophenyl)carbamoylamino]-N-(2-pyridin-2-ylethyl)-1,2,4,9-tetrahydrocarbazole-3-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(CC2=C1NC3=CC=CC=C23)(C(=O)NCCC4=CC=CC=N4)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CC(CC2=C1NC3=CC=CC=C23)(C(=O)NCCC4=CC=CC=N4)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H26N6O4/c34-25(29-16-13-18-5-3-4-15-28-18)27(32-26(35)30-19-8-10-20(11-9-19)33(36)37)14-12-24-22(17-27)21-6-1-2-7-23(21)31-24/h1-11,15,31H,12-14,16-17H2,(H,29,34)(H2,30,32,35)

>  <InChI Key>
ASPCKHQVRZRSAQ-UHFFFAOYSA-N

