
 CHEMBL65274

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.4623    0.8374   -3.6702 C   0  0  0  0  0
    4.4724    1.2453   -2.6078 C   0  0  0  0  0
    3.8909    1.0886   -1.1932 C   0  0  0  0  0
    4.8020    1.4401   -0.0812 N   0  0  0  0  0
    5.9040    0.4642    0.0177 C   0  0  0  0  0
    6.0242   -0.0891    1.4437 C   0  0  0  0  0
    7.1799   -1.0742    1.5533 C   0  0  0  0  0
    5.2605    2.8621   -0.1133 C   0  0  0  0  0
    6.0898    3.2454    1.1197 C   0  0  0  0  0
    6.6719    4.6413    0.9458 C   0  0  0  0  0
    5.6515    5.6855    0.5703 C   0  0  0  0  0
    4.3989    5.3355    0.0004 C   0  0  0  0  0
    4.0789    3.8678   -0.2232 C   0  0  0  0  0
    3.4737    6.3878   -0.3067 C   0  0  0  0  0
    3.8876    7.7076   -0.0815 C   0  0  0  0  0
    5.1396    8.0549    0.4303 C   0  0  0  0  0
    6.0088    7.0246    0.7586 C   0  0  0  0  0
    2.8670    8.5458   -0.4496 N   0  0  0  0  0
    1.7888    7.8229   -0.8597 C   0  0  0  0  0
    2.1063    6.4730   -0.7993 C   0  0  0  0  0
    1.1575    5.4199   -1.1785 C   0  0  0  0  0
    1.5118    4.3143   -1.5832 O   0  0  0  0  0
   -0.3231    5.7143   -1.0600 C   0  0  0  0  0
    3.8965    0.9551   -4.6680 H   0  0  0  0  0
    2.5641    1.4610   -3.6157 H   0  0  0  0  0
    3.1653   -0.2090   -3.5498 H   0  0  0  0  0
    4.7641    2.2834   -2.7965 H   0  0  0  0  0
    5.3724    0.6315   -2.7244 H   0  0  0  0  0
    3.5603    0.0497   -1.0548 H   0  0  0  0  0
    2.9654    1.6700   -1.1076 H   0  0  0  0  0
    6.8546    0.8920   -0.3246 H   0  0  0  0  0
    5.7258   -0.3998   -0.6366 H   0  0  0  0  0
    5.0938   -0.5972    1.7245 H   0  0  0  0  0
    6.1784    0.7111    2.1733 H   0  0  0  0  0
    7.0234   -1.9366    0.8979 H   0  0  0  0  0
    7.2700   -1.4408    2.5809 H   0  0  0  0  0
    8.1273   -0.6001    1.2780 H   0  0  0  0  0
    5.9046    3.0009   -0.9928 H   0  0  0  0  0
    6.9367    2.5691    1.2683 H   0  0  0  0  0
    5.4695    3.1999    2.0244 H   0  0  0  0  0
    7.4413    4.6214    0.1639 H   0  0  0  0  0
    7.1652    4.9266    1.8835 H   0  0  0  0  0
    3.2896    3.5912    0.4884 H   0  0  0  0  0
    3.6905    3.7859   -1.2386 H   0  0  0  0  0
    5.4261    9.0896    0.5836 H   0  0  0  0  0
    6.9845    7.2739    1.1708 H   0  0  0  0  0
    2.9129    9.5545   -0.4022 H   0  0  0  0  0
    0.8900    8.3346   -1.1778 H   0  0  0  0  0
   -0.5872    5.8397   -0.0085 H   0  0  0  0  0
   -0.8947    4.8724   -1.4658 H   0  0  0  0  0
   -0.5927    6.6038   -1.6306 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  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 43  1  0  0  0
 13 44  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 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65274

>  <PubChem CID>
44305165

>  <Formula>
C20H28N2O

>  <Molecular Weight>
312.457000

>  <IUPAC Name>
1-[(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol-1-yl]ethanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

>  <Isomeric SMILES>
CCCN(CCC)[C@@H]1CCC2=C(C1)C3=C(C=C2)NC=C3C(=O)C

>  <InChI Std. ID>
InChI=1S/C20H28N2O/c1-4-10-22(11-5-2)16-8-6-15-7-9-19-20(17(15)12-16)18(13-21-19)14(3)23/h7,9,13,16,21H,4-6,8,10-12H2,1-3H3/t16-/m1/s1

>  <InChI Key>
VMXHWDJFMZJHSQ-MRXNPFEDSA-N

