
 CHEMBL2112317

 73 75  0  0  0  0  0  0  0  0999 V2000
    3.2978   -2.0475   -1.0595 C   0  0  0  0  0
    4.1723   -0.8007   -1.1298 C   0  0  0  0  0
    3.3518    0.4569   -0.8060 C   0  0  0  0  0
    4.1048    1.7345   -0.7289 N   0  0  0  0  0
    4.9471    1.9468   -1.9217 C   0  0  0  0  0
    5.7933    3.2293   -1.9638 C   0  0  0  0  0
    6.7880    3.3549   -0.8069 C   0  0  0  0  0
    7.5745    4.6655   -0.9232 C   0  0  0  0  0
    8.5372    4.8330    0.1623 N   0  0  0  0  0
    8.0567    5.3587    1.3593 C   0  0  0  0  0
    6.8854    5.6980    1.5315 O   0  0  0  0  0
    9.0399    5.4330    2.5023 C   0  0  0  0  0
   10.4616    5.7373    2.0325 C   0  0  0  0  0
   10.8626    4.6586    1.0240 C   0  0  0  0  0
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   10.1838    3.8060   -1.0874 O   0  0  0  0  0
   11.4140    5.6771    3.2407 C   0  0  0  0  0
   10.5562    7.1458    1.4163 C   0  0  0  0  0
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    2.4652    2.6915    0.9290 C   0  0  0  0  0
    1.6368    3.9218    1.2639 C   0  0  0  0  0
    0.6121    4.1804    0.1882 C   0  0  0  0  0
    0.9358    3.9665   -1.1759 C   0  0  0  0  0
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    0.9484    3.9778   -4.5746 C   0  0  0  0  0
    0.7962    4.0614   -5.7916 O   0  0  0  0  0
   -1.0274    0.4765    0.2371 O   0  0  0  0  0
    3.8830   -2.9375   -1.3091 H   0  0  0  0  0
    2.4641   -1.9802   -1.7666 H   0  0  0  0  0
    2.8836   -2.1824   -0.0551 H   0  0  0  0  0
    4.5919   -0.7433   -2.1395 H   0  0  0  0  0
    5.0034   -0.9008   -0.4227 H   0  0  0  0  0
    2.8899    0.2615    0.1669 H   0  0  0  0  0
    2.5406    0.5292   -1.5391 H   0  0  0  0  0
    4.3311    1.9117   -2.8292 H   0  0  0  0  0
    5.6663    1.1233   -1.9989 H   0  0  0  0  0
    5.1509    4.1150   -2.0050 H   0  0  0  0  0
    6.3556    3.2255   -2.9071 H   0  0  0  0  0
    7.4791    2.5034   -0.8153 H   0  0  0  0  0
    6.2630    3.3241    0.1542 H   0  0  0  0  0
    6.8801    5.5146   -0.9144 H   0  0  0  0  0
    8.0979    4.6996   -1.8862 H   0  0  0  0  0
    8.6973    6.2084    3.1984 H   0  0  0  0  0
    8.9947    4.4723    3.0308 H   0  0  0  0  0
   11.8084    4.9347    0.5405 H   0  0  0  0  0
   11.0204    3.6969    1.5285 H   0  0  0  0  0
   11.3747    4.6978    3.7311 H   0  0  0  0  0
   11.1515    6.4331    3.9894 H   0  0  0  0  0
   12.4515    5.8538    2.9352 H   0  0  0  0  0
    9.9383    7.2519    0.5192 H   0  0  0  0  0
   11.5880    7.3813    1.1315 H   0  0  0  0  0
   10.2296    7.9084    2.1329 H   0  0  0  0  0
    3.8741    3.7480   -0.2025 H   0  0  0  0  0
    3.1836    2.5074    1.7373 H   0  0  0  0  0
    1.7882    1.8314    0.8871 H   0  0  0  0  0
    2.2749    4.8080    1.3666 H   0  0  0  0  0
    1.1438    3.7591    2.2298 H   0  0  0  0  0
    2.0208    2.4757   -2.1785 H   0  0  0  0  0
    2.8075    4.0503   -2.1774 H   0  0  0  0  0
   -2.5915    5.3357   -0.0881 H   0  0  0  0  0
   -0.8751    4.8340    1.6130 H   0  0  0  0  0
   -2.9951    5.3924   -2.8265 H   0  0  0  0  0
   -1.7594    4.9399   -4.9588 H   0  0  0  0  0
    1.9079    3.6269   -4.1732 H   0  0  0  0  0
   -1.1472    0.3649    1.1925 H   0  0  0  0  0
   -1.1380    1.4308    0.0977 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
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  9 10  1  0  0  0
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 34 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112317

>  <PubChem CID>
71452688

>  <Formula>
C27H39N3O4

>  <Molecular Weight>
469.626000

>  <IUPAC Name>
(8S)-8-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)butyl-propylamino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CCCCN1C(=O)CC(CC1=O)(C)C)C2CCC3=C(C2)C4=C(C=C3)NC=C4C=O.O

>  <Isomeric SMILES>
CCCN(CCCCN1C(=O)CC(CC1=O)(C)C)[C@H]2CCC3=C(C2)C4=C(C=C3)NC=C4C=O.O

>  <InChI Std. ID>
InChI=1S/C27H37N3O3.H2O/c1-4-11-29(12-5-6-13-30-24(32)15-27(2,3)16-25(30)33)21-9-7-19-8-10-23-26(22(19)14-21)20(18-31)17-28-23;/h8,10,17-18,21,28H,4-7,9,11-16H2,1-3H3;1H2/t21-;/m0./s1

>  <InChI Key>
CHUHEUVYBZLIPW-BOXHHOBZSA-N

