
 CHEMBL303021

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.9672    0.6159    3.0770 C   0  0  0  0  0
    2.8911    0.4601    1.8763 C   0  0  0  0  0
    3.4003    1.8277    1.3950 C   0  0  0  0  0
    4.3570    1.7645    0.2774 N   0  0  0  0  0
    3.8955    1.0024   -0.8940 C   0  0  0  0  0
    2.5452    1.3970   -1.5090 C   0  0  0  0  0
    2.1364    0.4216   -2.6043 C   0  0  0  0  0
    5.0047    3.0592   -0.0663 C   0  0  0  0  0
    5.9561    3.5102    1.0555 C   0  0  0  0  0
    6.7094    4.7663    0.6317 C   0  0  0  0  0
    5.7518    5.8937    0.3382 C   0  0  0  0  0
    4.4792    5.6241   -0.2208 C   0  0  0  0  0
    4.0519    4.1985   -0.5011 C   0  0  0  0  0
    3.6048    6.7243   -0.4708 C   0  0  0  0  0
    4.0371    8.0141   -0.1472 C   0  0  0  0  0
    5.2982    8.2863    0.3861 C   0  0  0  0  0
    6.1500    7.2070    0.6120 C   0  0  0  0  0
    3.0135    8.8862   -0.4456 N   0  0  0  0  0
    1.9492    8.2083   -0.9656 C   0  0  0  0  0
    2.2822    6.8749   -1.0036 C   0  0  0  0  0
    1.2612    5.6453   -1.5919 Cl  0  0  0  0  0
    1.5906   -0.3609    3.3962 H   0  0  0  0  0
    1.1063    1.2456    2.8294 H   0  0  0  0  0
    2.4935    1.0711    3.9219 H   0  0  0  0  0
    2.3315   -0.0506    1.0852 H   0  0  0  0  0
    3.7364   -0.1819    2.1501 H   0  0  0  0  0
    3.8807    2.2995    2.2580 H   0  0  0  0  0
    2.5343    2.4486    1.1454 H   0  0  0  0  0
    3.8562   -0.0566   -0.6087 H   0  0  0  0  0
    4.6660    1.0338   -1.6758 H   0  0  0  0  0
    2.5947    2.3975   -1.9448 H   0  0  0  0  0
    1.7541    1.4114   -0.7528 H   0  0  0  0  0
    2.8754    0.4044   -3.4117 H   0  0  0  0  0
    1.1719    0.7152   -3.0310 H   0  0  0  0  0
    2.0352   -0.5935   -2.2063 H   0  0  0  0  0
    5.6667    2.8640   -0.9232 H   0  0  0  0  0
    6.6793    2.7158    1.2788 H   0  0  0  0  0
    5.4106    3.7234    1.9824 H   0  0  0  0  0
    7.3164    4.5730   -0.2609 H   0  0  0  0  0
    7.3934    5.0514    1.4398 H   0  0  0  0  0
    3.0804    4.0736   -0.0169 H   0  0  0  0  0
    3.8928    4.1136   -1.5831 H   0  0  0  0  0
    5.6109    9.2979    0.6234 H   0  0  0  0  0
    7.1369    7.4004    1.0286 H   0  0  0  0  0
    3.0529    9.8849   -0.2969 H   0  0  0  0  0
    1.0485    8.7256   -1.2652 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303021

>  <PubChem CID>
11779840

>  <Formula>
C18H25ClN2

>  <Molecular Weight>
304.862000

>  <IUPAC Name>
1-chloro-N,N-dipropyl-6,7,8,9-tetrahydro-3H-benzo[e]indol-8-amine

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCCN(CCC)C1CCC2=C(C1)C3=C(C=C2)NC=C3Cl

>  <Isomeric SMILES>
CCCN(CCC)C1CCC2=C(C1)C3=C(C=C2)NC=C3Cl

>  <InChI Std. ID>
InChI=1S/C18H25ClN2/c1-3-9-21(10-4-2)14-7-5-13-6-8-17-18(15(13)11-14)16(19)12-20-17/h6,8,12,14,20H,3-5,7,9-11H2,1-2H3

>  <InChI Key>
AXWVKOPRBOVXMC-UHFFFAOYSA-N

