
 CHEMBL89813

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.1183   -1.5018    0.5913 C   0  0  0  0  0
    3.2995   -0.5063    0.6644 C   0  0  0  0  0
    4.2442   -1.0207    1.7989 C   0  0  0  0  0
    5.4637   -0.1771    2.0777 C   0  0  0  0  0
    5.5348    0.9071    2.9343 C   0  0  0  0  0
    6.8168    1.3879    2.9202 N   0  0  0  0  0
    7.6024    0.6272    2.0883 C   0  0  0  0  0
    8.9627    0.7467    1.7730 C   0  0  0  0  0
    9.5143   -0.1947    0.8990 C   0  0  0  0  0
    8.7381   -1.2229    0.3754 C   0  0  0  0  0
    7.3836   -1.3298    0.7082 C   0  0  0  0  0
    6.7902   -0.3795    1.5656 C   0  0  0  0  0
    4.0452   -0.6016   -0.7026 C   0  0  0  0  0
    4.8151   -1.5277   -0.9626 O   0  0  0  0  0
    3.6397    0.2846   -1.6841 N   0  0  0  0  0
    4.1392    0.1076   -3.0435 C   0  0  0  0  0
    3.6284    1.1724   -4.0684 C   0  0  0  0  0
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    1.2627    2.1363   -4.4654 C   0  0  0  0  0
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    1.7398    1.4884    0.4412 C   0  0  0  0  0
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    1.4485    2.6742    1.0731 N   0  0  0  0  0
    0.3487    3.5498    0.8540 C   0  0  0  0  0
   -0.6138    3.2789   -0.1317 C   0  0  0  0  0
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   -0.9441    5.5647    1.4217 C   0  0  0  0  0
    0.1653    4.7187    1.6319 C   0  0  0  0  0
    1.1126    5.1071    2.6915 N   0  0  0  0  0
    0.8897    6.1550    3.3145 O   0  0  0  0  0
    2.0889    4.3690    2.9115 O   0  0  0  0  0
    1.5018   -1.3544   -0.3011 H   0  0  0  0  0
    1.4699   -1.4153    1.4703 H   0  0  0  0  0
    2.4788   -2.5363    0.5381 H   0  0  0  0  0
    4.5722   -2.0466    1.5843 H   0  0  0  0  0
    3.6690   -1.0840    2.7343 H   0  0  0  0  0
    4.7854    1.3708    3.5625 H   0  0  0  0  0
    7.1525    2.1742    3.4588 H   0  0  0  0  0
    9.5746    1.5399    2.1888 H   0  0  0  0  0
   10.5650   -0.1263    0.6280 H   0  0  0  0  0
    9.1792   -1.9508   -0.3009 H   0  0  0  0  0
    6.7955   -2.1427    0.2912 H   0  0  0  0  0
    2.6607    0.5638   -1.6025 H   0  0  0  0  0
    3.8703   -0.9083   -3.3616 H   0  0  0  0  0
    5.2328    0.1118   -2.9780 H   0  0  0  0  0
    3.7833    2.8195   -2.6189 H   0  0  0  0  0
    3.6657    3.3568   -4.2819 H   0  0  0  0  0
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    6.1503    2.1547   -3.0204 H   0  0  0  0  0
    5.7020    3.2116   -5.8575 H   0  0  0  0  0
    7.2088    2.5812   -5.2012 H   0  0  0  0  0
    6.0196    0.9234   -6.6426 H   0  0  0  0  0
    6.2619    0.3311   -5.0085 H   0  0  0  0  0
    3.7093    1.4698   -6.2298 H   0  0  0  0  0
    3.9860   -0.1932   -5.7486 H   0  0  0  0  0
    1.6480    3.1365   -4.6175 H   0  0  0  0  0
   -0.7705    2.7750   -4.7863 H   0  0  0  0  0
   -1.7034    0.4800   -4.4594 H   0  0  0  0  0
   -0.1049   -1.3811   -3.9918 H   0  0  0  0  0
    3.5618    1.4935    1.3010 H   0  0  0  0  0
    2.0623    2.9100    1.8492 H   0  0  0  0  0
   -0.5497    2.4021   -0.7699 H   0  0  0  0  0
   -2.4452    3.8702   -1.1029 H   0  0  0  0  0
   -2.7415    5.9085    0.2793 H   0  0  0  0  0
   -1.0943    6.4643    2.0169 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2 29  1  0  0  0
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  4 12  1  0  0  0
  4  5  2  0  0  0
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  9 50  1  0  0  0
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 35 36  2  0  0  0
 35 73  1  0  0  0
 36 37  1  0  0  0
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 37 38  2  0  0  0
 37 75  1  0  0  0
 38 39  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
M  CHG  2  39   1  41  -1
M  END

>  <Chemical Name>
CHEMBL89813

>  <PubChem CID>
44321035

>  <Formula>
C31H34N6O4

>  <Molecular Weight>
554.651000

>  <IUPAC Name>
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(2-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)NC5=CC=CC=C5[N+](=O)[O-]

>  <Isomeric SMILES>
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)NC5=CC=CC=C5[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H34N6O4/c1-30(19-22-20-33-24-12-4-3-11-23(22)24,36-29(39)35-25-13-5-6-14-26(25)37(40)41)28(38)34-21-31(16-8-2-9-17-31)27-15-7-10-18-32-27/h3-7,10-15,18,20,33H,2,8-9,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1

>  <InChI Key>
JCTVJEOJKGTAMS-PMERELPUSA-N

