
 CHEMBL1950330

 62 66  0  0  0  0  0  0  0  0999 V2000
    3.1379   -4.4328   -6.1960 C   0  0  0  0  0
    4.2357   -3.5132   -5.6563 C   0  0  0  0  0
    4.5193   -2.3477   -6.6222 C   0  0  0  0  0
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    3.8989   -2.9904   -4.2476 C   0  0  0  0  0
    3.3794    0.5041   -4.7150 C   0  0  0  0  0
    3.0533    0.8180   -3.5717 O   0  0  0  0  0
    3.8892    1.5904   -5.5895 C   0  0  0  0  0
    5.0269    1.4242   -6.3854 C   0  0  0  0  0
    5.4564    2.4760   -7.2219 C   0  0  0  0  0
    4.7972    3.7089   -7.1631 C   0  0  0  0  0
    3.7003    3.9148   -6.3110 C   0  0  0  0  0
    3.2564    2.8359   -5.5342 C   0  0  0  0  0
    5.4500    4.5649   -8.0419 N   0  0  0  0  0
    6.4595    3.8795   -8.6704 C   0  0  0  0  0
    6.4822    2.5865   -8.1954 C   0  0  0  0  0
    7.4648    1.5567   -8.6443 C   0  0  0  0  0
    8.0971    1.9452   -9.9332 N   0  0  0  0  0
    8.5523    3.3585   -9.9003 C   0  0  0  0  0
    7.3815    4.3692   -9.7333 C   0  0  0  0  0
    9.2005    1.0105  -10.1900 C   0  0  0  0  0
    9.7735    1.1696  -11.5657 C   0  0  0  0  0
   11.1205    1.8178  -11.7756 C   0  0  0  0  0
   10.9675    0.3356  -11.9626 C   0  0  0  0  0
    5.1566    5.9878   -8.1932 C   0  0  0  0  0
    4.1365    6.3417   -9.2410 C   0  0  0  0  0
    3.6826    5.5747  -10.2416 C   0  0  0  0  0
    2.9897   -5.2878   -5.5279 H   0  0  0  0  0
    3.4181   -4.8263   -7.1790 H   0  0  0  0  0
    2.1782   -3.9190   -6.3007 H   0  0  0  0  0
    5.1476   -4.1195   -5.5800 H   0  0  0  0  0
    4.6296   -2.7163   -7.6480 H   0  0  0  0  0
    5.4810   -1.8991   -6.3423 H   0  0  0  0  0
    3.6565   -0.4583   -7.2574 H   0  0  0  0  0
    2.4684   -1.6770   -6.8898 H   0  0  0  0  0
    2.7484   -1.4715   -3.2406 H   0  0  0  0  0
    1.8865   -2.2272   -4.5778 H   0  0  0  0  0
    4.8227   -2.6093   -3.7931 H   0  0  0  0  0
    3.5466   -3.8072   -3.6071 H   0  0  0  0  0
    5.5776    0.4900   -6.3787 H   0  0  0  0  0
    3.1938    4.8731   -6.2527 H   0  0  0  0  0
    2.4055    2.9775   -4.8685 H   0  0  0  0  0
    8.2195    1.4326   -7.8568 H   0  0  0  0  0
    6.9474    0.5983   -8.7758 H   0  0  0  0  0
    9.2735    3.4991   -9.0834 H   0  0  0  0  0
    9.0654    3.6206  -10.8323 H   0  0  0  0  0
    7.7884    5.3554   -9.4887 H   0  0  0  0  0
    6.8307    4.4502  -10.6783 H   0  0  0  0  0
    8.8173   -0.0166  -10.1286 H   0  0  0  0  0
    9.9836    1.1047   -9.4260 H   0  0  0  0  0
    9.0059    1.3050  -12.3201 H   0  0  0  0  0
   11.6717    2.1648  -10.9089 H   0  0  0  0  0
   11.2545    2.4304  -12.6596 H   0  0  0  0  0
   10.9973   -0.0562  -12.9731 H   0  0  0  0  0
   11.4127   -0.3197  -11.2222 H   0  0  0  0  0
    6.0976    6.5073   -8.4014 H   0  0  0  0  0
    4.8139    6.3491   -7.2173 H   0  0  0  0  0
    3.7312    7.3492   -9.1540 H   0  0  0  0  0
    4.0380    4.5605  -10.4027 H   0  0  0  0  0
    2.9375    5.9522  -10.9362 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 24 26  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
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 25 55  1  0  0  0
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 27 28  1  0  0  0
 27 58  1  0  0  0
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 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1950330

>  <PubChem CID>
11502034

>  <Formula>
C25H33N3O

>  <Molecular Weight>
391.559000

>  <IUPAC Name>
[2-(cyclopropylmethyl)-5-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)C2=CC3=C(C=C2)N(C4=C3CN(CC4)CC5CC5)CC=C

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)C2=CC3=C(C=C2)N(C4=C3CN(CC4)CC5CC5)CC=C

>  <InChI Std. ID>
InChI=1S/C25H33N3O/c1-3-11-28-23-7-6-20(25(29)27-13-8-18(2)9-14-27)15-21(23)22-17-26(12-10-24(22)28)16-19-4-5-19/h3,6-7,15,18-19H,1,4-5,8-14,16-17H2,2H3

>  <InChI Key>
ATFPKCCWKBNASV-UHFFFAOYSA-N

