
 CHEMBL276031

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.4847    2.3977    2.6967 C   0  0  0  0  0
    2.3894    2.7218    1.5174 C   0  0  0  0  0
    2.7640    1.4554    0.7305 C   0  0  0  0  0
    3.6258    1.6719   -0.4481 N   0  0  0  0  0
    2.8874    2.3945   -1.5033 C   0  0  0  0  0
    2.9150    1.6294   -2.8313 C   0  0  0  0  0
    2.1929    2.4058   -3.9229 C   0  0  0  0  0
    4.9646    2.2777   -0.1337 C   0  0  0  0  0
    5.7566    1.5411    1.0271 C   0  0  0  0  0
    6.3582    0.2634    0.5419 C   0  0  0  0  0
    6.7347   -0.9112    1.1520 C   0  0  0  0  0
    7.2395   -1.7450    0.1746 N   0  0  0  0  0
    7.2082   -1.1197   -1.0544 C   0  0  0  0  0
    6.6706    0.1295   -0.8282 C   0  0  0  0  0
    6.4806    1.0764   -1.8433 C   0  0  0  0  0
    6.8928    0.7044   -3.1343 C   0  0  0  0  0
    7.4354   -0.5792   -3.3633 C   0  0  0  0  0
    7.5995   -1.5207   -2.3304 C   0  0  0  0  0
    6.7863    1.6645   -4.2708 C   0  0  0  0  0
    6.9568    2.8684   -4.0892 O   0  0  0  0  0
    6.5006    1.1253   -5.6489 C   0  0  0  0  0
    5.9049    2.4047   -1.4064 C   0  0  0  0  0
    1.2011    3.3182    3.2173 H   0  0  0  0  0
    1.9953    1.7466    3.4130 H   0  0  0  0  0
    0.5684    1.8987    2.3663 H   0  0  0  0  0
    3.2855    3.2215    1.8993 H   0  0  0  0  0
    1.8722    3.4377    0.8689 H   0  0  0  0  0
    1.8431    0.9552    0.3989 H   0  0  0  0  0
    3.2252    0.7218    1.4006 H   0  0  0  0  0
    3.2589    3.4192   -1.6264 H   0  0  0  0  0
    1.8282    2.5083   -1.2366 H   0  0  0  0  0
    2.4359    0.6505   -2.7084 H   0  0  0  0  0
    3.9376    1.4401   -3.1639 H   0  0  0  0  0
    1.1375    2.5481   -3.6701 H   0  0  0  0  0
    2.2457    1.8651   -4.8730 H   0  0  0  0  0
    2.6477    3.3913   -4.0683 H   0  0  0  0  0
    4.7850    3.3045    0.2137 H   0  0  0  0  0
    5.1430    1.3767    1.9167 H   0  0  0  0  0
    6.5753    2.1999    1.3472 H   0  0  0  0  0
    6.6897   -1.2350    2.1830 H   0  0  0  0  0
    7.5907   -2.6788    0.3354 H   0  0  0  0  0
    7.7665   -0.8652   -4.3594 H   0  0  0  0  0
    8.0236   -2.5001   -2.5220 H   0  0  0  0  0
    5.9944    0.1575   -5.6081 H   0  0  0  0  0
    7.4375    1.0337   -6.2040 H   0  0  0  0  0
    5.8322    1.8184   -6.1688 H   0  0  0  0  0
    6.7472    3.0596   -1.1454 H   0  0  0  0  0
    5.3717    2.9018   -2.2187 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  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL276031

>  <PubChem CID>
18922713

>  <Formula>
C19H26N2O

>  <Molecular Weight>
298.430000

>  <IUPAC Name>
1-[4-(dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]ethanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)C(=O)C)C1

>  <Isomeric SMILES>
CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)C(=O)C)C1

>  <InChI Std. ID>
InChI=1S/C19H26N2O/c1-4-8-21(9-5-2)15-10-14-12-20-18-7-6-16(13(3)22)17(11-15)19(14)18/h6-7,12,15,20H,4-5,8-11H2,1-3H3

>  <InChI Key>
CKYZLYQSDNLGPT-UHFFFAOYSA-N

