
 CHEMBL313030

 85 89  0  0  0  0  0  0  0  0999 V2000
    6.8780    0.9120   -4.3480 C   0  0  0  0  0
    7.8451    1.5666   -3.3528 C   0  0  0  0  0
    9.1174    1.9830   -4.1051 C   0  0  0  0  0
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    5.4237    3.3968   -1.0026 C   0  0  0  0  0
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    5.0841    5.8684   -0.3170 C   0  0  0  0  0
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    5.2717    5.0357    2.1435 C   0  0  0  0  0
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    3.9710    6.4049   -1.2827 C   0  0  0  0  0
    4.4493    7.0798   -2.4786 N   0  0  0  0  0
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    0.7221   14.4672  -10.5044 N   0  0  0  0  0
   -0.4555   14.5777  -10.8735 O   0  0  0  0  0
    1.6472   15.2035  -10.8779 O   0  0  0  0  0
    6.0220    0.4559   -3.8401 H   0  0  0  0  0
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    6.4896    1.6434   -5.0656 H   0  0  0  0  0
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    9.5893    1.1157   -4.5797 H   0  0  0  0  0
    9.8549    2.4255   -3.4266 H   0  0  0  0  0
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    7.3417    6.0163   -1.9867 H   0  0  0  0  0
    4.5719    3.0910   -0.4016 H   0  0  0  0  0
    5.7234    1.3675   -1.6396 H   0  0  0  0  0
    3.6590    4.5695    0.7849 H   0  0  0  0  0
    3.6993    6.2205    1.3320 H   0  0  0  0  0
    4.6672    4.8110    3.0306 H   0  0  0  0  0
    5.8350    4.1265    1.9075 H   0  0  0  0  0
    5.6784    7.0152    2.8921 H   0  0  0  0  0
    6.9420    5.8425    3.2480 H   0  0  0  0  0
    7.6364    7.4760    1.4954 H   0  0  0  0  0
    7.6581    5.8244    0.8935 H   0  0  0  0  0
    5.4095    7.8693    0.4963 H   0  0  0  0  0
    6.5923    7.4564   -0.7106 H   0  0  0  0  0
    3.3388    7.1324   -0.7569 H   0  0  0  0  0
    3.3116    5.5896   -1.6056 H   0  0  0  0  0
    5.4336    7.0237   -2.6964 H   0  0  0  0  0
    4.4611   10.1226   -3.1804 H   0  0  0  0  0
    5.5152   10.2661   -4.5764 H   0  0  0  0  0
    5.9111    9.1228   -3.3133 H   0  0  0  0  0
    4.4077    6.6449   -5.7520 H   0  0  0  0  0
    5.8298    6.9704   -4.7999 H   0  0  0  0  0
    7.3355    9.4227   -5.8209 H   0  0  0  0  0
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    7.3556    8.7403  -10.7409 H   0  0  0  0  0
    5.8313    7.1310  -11.8685 H   0  0  0  0  0
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    4.0004    6.1427   -8.1077 H   0  0  0  0  0
    2.1811    8.5843   -5.0886 H   0  0  0  0  0
    1.1439    9.7574   -6.4965 H   0  0  0  0  0
    3.7035   12.1119   -7.9311 H   0  0  0  0  0
    3.1623   13.8633   -9.4912 H   0  0  0  0  0
   -0.9997   12.6615   -9.4060 H   0  0  0  0  0
   -0.4462   10.8871   -7.8031 H   0  0  0  0  0
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M  CHG  2  42   1  44  -1
M  END

>  <Chemical Name>
CHEMBL313030

>  <PubChem CID>
44321117

>  <Formula>
C35H41N5O4

>  <Molecular Weight>
595.744000

>  <IUPAC Name>
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[[1-(4-propan-2-ylphenyl)cyclohexyl]methyl]propanamide

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)C2(CCCCC2)CNC(=O)C(C)(CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)C2(CCCCC2)CNC(=O)[C@](C)(CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C35H41N5O4/c1-24(2)25-11-13-27(14-12-25)35(19-7-4-8-20-35)23-37-32(41)34(3,21-26-22-36-31-10-6-5-9-30(26)31)39-33(42)38-28-15-17-29(18-16-28)40(43)44/h5-6,9-18,22,24,36H,4,7-8,19-21,23H2,1-3H3,(H,37,41)(H2,38,39,42)/t34-/m0/s1

>  <InChI Key>
AFDFFXDMBHJMEI-UMSFTDKQSA-N

