
 CHEMBL304984

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.6098   -0.4348    2.6601 C   0  0  0  0  0
    3.4138   -0.2330    1.3821 C   0  0  0  0  0
    3.6704    1.2624    1.1269 C   0  0  0  0  0
    4.5589    1.5318   -0.0179 N   0  0  0  0  0
    3.9691    1.0962   -1.2957 C   0  0  0  0  0
    5.0033    0.3999   -2.1315 C   0  0  0  0  0
    5.0173   -0.9184   -2.3668 C   0  0  0  0  0
    5.0428    2.9433   -0.0893 C   0  0  0  0  0
    5.9493    3.3100    1.0950 C   0  0  0  0  0
    6.5908    4.6761    0.8634 C   0  0  0  0  0
    5.5916    5.7588    0.5242 C   0  0  0  0  0
    4.3232    5.4480   -0.0280 C   0  0  0  0  0
    3.9268    4.0033   -0.2297 C   0  0  0  0  0
    3.4259    6.5168   -0.3406 C   0  0  0  0  0
    3.8663    7.8280   -0.1286 C   0  0  0  0  0
    5.1216    8.1439    0.3956 C   0  0  0  0  0
    5.9735    7.0908    0.7178 C   0  0  0  0  0
    2.8632    8.6793   -0.5227 N   0  0  0  0  0
    1.7890    7.9678   -0.9683 C   0  0  0  0  0
    2.0781    6.6174   -0.8557 C   0  0  0  0  0
    1.0990    5.6016   -1.2221 C   0  0  0  0  0
    1.2007    4.3930   -1.0306 O   0  0  0  0  0
    2.3609   -1.4926    2.7893 H   0  0  0  0  0
    1.6736    0.1327    2.6290 H   0  0  0  0  0
    3.1801   -0.1099    3.5359 H   0  0  0  0  0
    2.8503   -0.6858    0.5604 H   0  0  0  0  0
    4.3634   -0.7738    1.4620 H   0  0  0  0  0
    4.1250    1.6518    2.0429 H   0  0  0  0  0
    2.7075    1.7696    1.0052 H   0  0  0  0  0
    3.5516    1.9240   -1.8776 H   0  0  0  0  0
    3.1176    0.4226   -1.1551 H   0  0  0  0  0
    5.7713    1.0261   -2.5785 H   0  0  0  0  0
    4.2760   -1.5792   -1.9294 H   0  0  0  0  0
    5.7880   -1.3658   -2.9855 H   0  0  0  0  0
    5.6809    3.0164   -0.9823 H   0  0  0  0  0
    6.7388    2.5597    1.2230 H   0  0  0  0  0
    5.3801    3.3486    2.0311 H   0  0  0  0  0
    7.3167    4.6106    0.0432 H   0  0  0  0  0
    7.1439    4.9548    1.7695 H   0  0  0  0  0
    3.1308    3.8080    0.4958 H   0  0  0  0  0
    3.5164    3.9223   -1.2403 H   0  0  0  0  0
    5.4307    9.1723    0.5525 H   0  0  0  0  0
    6.9560    7.3208    1.1279 H   0  0  0  0  0
    2.9222    9.6872   -0.4796 H   0  0  0  0  0
    0.8993    8.4789   -1.3138 H   0  0  0  0  0
    0.1842    5.9977   -1.6990 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  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 40  1  0  0  0
 13 41  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 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304984

>  <PubChem CID>
10379833

>  <Formula>
C19H24N2O

>  <Molecular Weight>
296.414000

>  <IUPAC Name>
8-[prop-2-enyl(propyl)amino]-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN(CC=C)C1CCC2=C(C1)C3=C(C=C2)NC=C3C=O

>  <Isomeric SMILES>
CCCN(CC=C)C1CCC2=C(C1)C3=C(C=C2)NC=C3C=O

>  <InChI Std. ID>
InChI=1S/C19H24N2O/c1-3-9-21(10-4-2)16-7-5-14-6-8-18-19(17(14)11-16)15(13-22)12-20-18/h3,6,8,12-13,16,20H,1,4-5,7,9-11H2,2H3

>  <InChI Key>
DBGOPRYLVZPMHQ-UHFFFAOYSA-N

