
 NCGC00167821-01

 70 73  0  0  0  0  0  0  0  0999 V2000
    4.4979    8.1644   -1.5411 C   0  0  0  0  0
    4.6409    6.7293   -2.0007 C   0  0  0  0  0
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    7.5069    5.3043    1.0543 C   0  0  0  0  0
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    7.9205    9.4044    1.0140 C   0  0  0  0  0
    7.3630   10.6612    1.0626 C   0  0  0  0  0
    7.3470   11.1603   -0.2235 N   0  0  0  0  0
    7.8760   10.2371   -1.0997 C   0  0  0  0  0
    8.0848   10.2578   -2.4789 C   0  0  0  0  0
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    9.0346    8.0043   -2.2645 C   0  0  0  0  0
    8.8264    8.0015   -0.8788 C   0  0  0  0  0
    8.2284    9.1419   -0.3333 C   0  0  0  0  0
    9.4495    6.2492    2.5077 N   0  0  0  0  0
    8.2900    5.3301    2.4067 C   0  0  0  0  0
   10.7075    5.4896    2.3870 C   0  0  0  0  0
   11.9382    6.3248    2.5934 C   0  0  0  0  0
   12.9517    6.4056    1.7195 C   0  0  0  0  0
    4.0246    8.7697   -2.3199 H   0  0  0  0  0
    5.4741    8.5984   -1.3182 H   0  0  0  0  0
    3.8899    8.2272   -0.6334 H   0  0  0  0  0
    5.2634    6.6767   -2.9013 H   0  0  0  0  0
    3.6558    6.3180   -2.2466 H   0  0  0  0  0
    6.1024    6.3127   -0.6115 H   0  0  0  0  0
    4.3913    2.2582   -0.5850 H   0  0  0  0  0
    5.4475    1.8392    0.7314 H   0  0  0  0  0
    7.3788    1.6426   -0.9041 H   0  0  0  0  0
    6.2627    1.9694   -2.2269 H   0  0  0  0  0
    4.8583    0.0006   -1.4424 H   0  0  0  0  0
    6.1241   -0.3994   -0.2803 H   0  0  0  0  0
    8.5002    0.2768   -2.2786 H   0  0  0  0  0
    8.5451   -1.3402   -2.9356 H   0  0  0  0  0
    8.3781   -1.1197   -1.1812 H   0  0  0  0  0
    5.0329   -2.0886   -2.5464 H   0  0  0  0  0
    6.3035   -2.6172   -1.4210 H   0  0  0  0  0
    6.5740   -2.6450   -3.1771 H   0  0  0  0  0
    6.7321    6.0696    1.1350 H   0  0  0  0  0
    7.9426    5.5591   -1.0831 H   0  0  0  0  0
    9.1658    4.7489   -0.1776 H   0  0  0  0  0
   10.2942    6.6562   -0.2444 H   0  0  0  0  0
   10.2479    7.9912    1.6272 H   0  0  0  0  0
    8.5443    8.8648    2.9765 H   0  0  0  0  0
    7.2787    7.8589    2.2856 H   0  0  0  0  0
    6.9856   11.2513    1.8872 H   0  0  0  0  0
    7.0039   12.0736   -0.4874 H   0  0  0  0  0
    7.8207   11.1150   -3.0884 H   0  0  0  0  0
    8.8583    9.0917   -4.1158 H   0  0  0  0  0
    9.5086    7.1516   -2.7454 H   0  0  0  0  0
    8.5995    4.3286    2.7262 H   0  0  0  0  0
    7.5740    5.6356    3.1827 H   0  0  0  0  0
   10.7647    4.9509    1.4345 H   0  0  0  0  0
   10.7298    4.7248    3.1746 H   0  0  0  0  0
   11.9918    6.8839    3.5246 H   0  0  0  0  0
   12.9416    5.8619    0.7799 H   0  0  0  0  0
   13.8173    7.0263    1.9293 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
NCGC00167821-01

>  <PubChem CID>
2512

>  <Formula>
C26H37N5O2

>  <Molecular Weight>
451.615000

>  <IUPAC Name>
N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C

>  <Isomeric SMILES>
CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C

>  <InChI Std. ID>
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)

>  <InChI Key>
KORNTPPJEAJQIU-UHFFFAOYSA-N

