
 CHEMBL63449

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.4707    0.8021   -3.6676 C   0  0  0  0  0
    4.4788    1.2214   -2.6079 C   0  0  0  0  0
    3.8952    1.0811   -1.1927 C   0  0  0  0  0
    4.8091    1.4391   -0.0873 N   0  0  0  0  0
    5.9119    0.4659    0.0172 C   0  0  0  0  0
    6.0303   -0.0821    1.4452 C   0  0  0  0  0
    7.1980   -1.0514    1.5644 C   0  0  0  0  0
    5.2571    2.8635   -0.1126 C   0  0  0  0  0
    6.1029    3.2378    1.1149 C   0  0  0  0  0
    6.6725    4.6411    0.9608 C   0  0  0  0  0
    5.6473    5.6826    0.5946 C   0  0  0  0  0
    4.3960    5.3290    0.0265 C   0  0  0  0  0
    4.0655    3.8604   -0.1768 C   0  0  0  0  0
    3.4808    6.3811   -0.3058 C   0  0  0  0  0
    3.8974    7.7033   -0.1035 C   0  0  0  0  0
    5.1381    8.0533    0.4300 C   0  0  0  0  0
    6.0026    7.0234    0.7763 C   0  0  0  0  0
    2.8879    8.5356   -0.5182 N   0  0  0  0  0
    1.8362    7.8057   -0.9836 C   0  0  0  0  0
    2.1398    6.4591   -0.8563 C   0  0  0  0  0
    1.2032    5.3917   -1.2269 C   0  0  0  0  0
    1.2435    4.2674   -0.7301 O   0  0  0  0  0
    0.1248    5.7150   -2.2362 C   0  0  0  0  0
    3.9126    0.8928   -4.6650 H   0  0  0  0  0
    2.5798    1.4367   -3.6324 H   0  0  0  0  0
    3.1608   -0.2380   -3.5270 H   0  0  0  0  0
    4.7729    2.2572   -2.8058 H   0  0  0  0  0
    5.3775    0.6043   -2.7165 H   0  0  0  0  0
    3.5612    0.0447   -1.0439 H   0  0  0  0  0
    2.9713    1.6659   -1.1141 H   0  0  0  0  0
    6.8614    0.8941   -0.3268 H   0  0  0  0  0
    5.7359   -0.4014   -0.6333 H   0  0  0  0  0
    5.1046   -0.6017    1.7213 H   0  0  0  0  0
    6.1690    0.7211    2.1749 H   0  0  0  0  0
    7.0594   -1.9153    0.9064 H   0  0  0  0  0
    7.2846   -1.4176    2.5923 H   0  0  0  0  0
    8.1412   -0.5635    1.2978 H   0  0  0  0  0
    5.8832    3.0200   -1.0017 H   0  0  0  0  0
    6.9567    2.5656    1.2432 H   0  0  0  0  0
    5.4948    3.1738    2.0268 H   0  0  0  0  0
    7.4430    4.6351    0.1789 H   0  0  0  0  0
    7.1635    4.9190    1.9017 H   0  0  0  0  0
    3.3280    3.5848    0.5878 H   0  0  0  0  0
    3.6034    3.7716   -1.1648 H   0  0  0  0  0
    5.4260    9.0895    0.5735 H   0  0  0  0  0
    6.9762    7.2760    1.1925 H   0  0  0  0  0
    2.9290    9.5443   -0.4772 H   0  0  0  0  0
    0.9477    8.3083   -1.3427 H   0  0  0  0  0
   -0.6037    6.4045   -1.8022 H   0  0  0  0  0
   -0.3940    4.7954   -2.5234 H   0  0  0  0  0
    0.5706    6.1487   -3.1358 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>
CHEMBL63449

>  <PubChem CID>
44305180

>  <Formula>
C20H28N2O

>  <Molecular Weight>
312.457000

>  <IUPAC Name>
1-[(8S)-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-/m0/s1

>  <InChI Key>
VMXHWDJFMZJHSQ-INIZCTEOSA-N

