
 CHEMBL71091

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.0800    0.4914   -3.9814 C   0  0  0  0  0
    4.7216    0.9602   -2.6813 C   0  0  0  0  0
    3.6621    1.1485   -1.5855 C   0  0  0  0  0
    4.1970    1.5948   -0.2801 N   0  0  0  0  0
    3.1610    1.5413    0.7787 C   0  0  0  0  0
    2.5334    0.1596    1.0188 C   0  0  0  0  0
    1.6464    0.1748    2.2580 C   0  0  0  0  0
    4.8628    2.9354   -0.3548 C   0  0  0  0  0
    5.5101    3.3715    0.9774 C   0  0  0  0  0
    6.2909    4.6745    0.7963 C   0  0  0  0  0
    5.3837    5.7725    0.3097 C   0  0  0  0  0
    4.2903    5.4660   -0.5247 C   0  0  0  0  0
    3.9696    4.0570   -0.9484 C   0  0  0  0  0
    3.4666    6.5114   -0.9150 C   0  0  0  0  0
    3.7153    7.8197   -0.5043 C   0  0  0  0  0
    4.7887    8.1520    0.2872 C   0  0  0  0  0
    5.6337    7.1130    0.6893 C   0  0  0  0  0
    2.7313    8.6635   -0.9956 N   0  0  0  0  0
    1.7918    7.9633   -1.7426 C   0  0  0  0  0
    0.8096    8.4399   -2.2842 O   0  0  0  0  0
    2.2152    6.4909   -1.7503 C   0  0  0  0  0
    4.8485    0.2938   -4.7350 H   0  0  0  0  0
    3.4056    1.2575   -4.3781 H   0  0  0  0  0
    3.5046   -0.4278   -3.8322 H   0  0  0  0  0
    5.2584    1.8903   -2.8896 H   0  0  0  0  0
    5.4600    0.2179   -2.3554 H   0  0  0  0  0
    3.1918    0.1670   -1.4685 H   0  0  0  0  0
    2.8743    1.8256   -1.9376 H   0  0  0  0  0
    2.3560    2.2570    0.5764 H   0  0  0  0  0
    3.6115    1.8267    1.7340 H   0  0  0  0  0
    3.3180   -0.5947    1.1461 H   0  0  0  0  0
    1.9129   -0.1402    0.1680 H   0  0  0  0  0
    2.2277    0.4146    3.1542 H   0  0  0  0  0
    1.1835   -0.8056    2.4058 H   0  0  0  0  0
    0.8477    0.9172    2.1589 H   0  0  0  0  0
    5.7192    2.8196   -1.0326 H   0  0  0  0  0
    6.1891    2.5905    1.3403 H   0  0  0  0  0
    4.7526    3.5369    1.7525 H   0  0  0  0  0
    7.1086    4.5403    0.0795 H   0  0  0  0  0
    6.7333    4.9525    1.7597 H   0  0  0  0  0
    2.9225    3.8825   -0.6819 H   0  0  0  0  0
    4.0306    4.0070   -2.0441 H   0  0  0  0  0
    4.9741    9.1730    0.6015 H   0  0  0  0  0
    6.4865    7.3439    1.3247 H   0  0  0  0  0
    2.6685    9.6560   -0.8332 H   0  0  0  0  0
    2.4264    6.1743   -2.7753 H   0  0  0  0  0
    1.4359    5.8855   -1.2844 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 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 21  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 21  1  0  0  0
 19 20  2  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71091

>  <PubChem CID>
10016864

>  <Formula>
C18H26N2O

>  <Molecular Weight>
286.419000

>  <IUPAC Name>
8-(dipropylamino)-1,3,6,7,8,9-hexahydrobenzo[e]indol-2-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C18H26N2O/c1-3-9-20(10-4-2)14-7-5-13-6-8-17-16(15(13)11-14)12-18(21)19-17/h6,8,14H,3-5,7,9-12H2,1-2H3,(H,19,21)

>  <InChI Key>
BWVZSNTTXZIRLY-UHFFFAOYSA-N

