
 CHEMBL332178

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.1989    0.1533   -0.2494 C   0  0  0  0  0
    2.6784   -0.0907   -0.3520 C   0  0  0  0  0
    3.2304   -1.3684   -0.1234 C   0  0  0  0  0
    4.6161   -1.6238   -0.2700 C   0  0  0  0  0
    5.4477   -0.5129   -0.5378 C   0  0  0  0  0
    6.9462   -0.7144   -0.6381 C   0  0  0  0  0
    7.4476   -1.7586    0.3940 C   0  0  0  0  0
    6.6357   -3.0495    0.2052 C   0  0  0  0  0
    5.2614   -2.9607   -0.1384 C   0  0  0  0  0
    4.5743   -4.1624   -0.3872 C   0  0  0  0  0
    5.1801   -5.4082   -0.2102 C   0  0  0  0  0
    6.5061   -5.4830    0.1908 C   0  0  0  0  0
    7.2426   -4.3117    0.3728 C   0  0  0  0  0
    8.6966   -4.3740    0.7347 C   0  0  0  0  0
    9.4260   -3.2324    0.0332 C   0  0  0  0  0
    8.9286   -1.9313    0.4863 N   0  0  0  0  0
    9.7311   -0.8518   -0.0778 C   0  0  0  0  0
    4.9073    0.7681   -0.7296 C   0  0  0  0  0
    3.5340    0.9742   -0.6422 C   0  0  0  0  0
    2.3496   -2.3715    0.2147 O   0  0  0  0  0
    2.3093   -2.5440    1.6337 C   0  0  0  0  0
    0.9187    1.0984   -0.7274 H   0  0  0  0  0
    0.8947    0.1987    0.8003 H   0  0  0  0  0
    0.6378   -0.6386   -0.7565 H   0  0  0  0  0
    7.1878   -1.0255   -1.6621 H   0  0  0  0  0
    7.4278    0.2536   -0.4569 H   0  0  0  0  0
    7.1608   -1.3879    1.3902 H   0  0  0  0  0
    3.5451   -4.1517   -0.7368 H   0  0  0  0  0
    4.6127   -6.3159   -0.3945 H   0  0  0  0  0
    6.9708   -6.4568    0.3270 H   0  0  0  0  0
    8.8053   -4.3037    1.8250 H   0  0  0  0  0
    9.1331   -5.3267    0.4168 H   0  0  0  0  0
    9.3292   -3.3266   -1.0560 H   0  0  0  0  0
   10.4931   -3.3231    0.2743 H   0  0  0  0  0
   10.7934   -1.0096    0.1335 H   0  0  0  0  0
    9.6190   -0.7770   -1.1643 H   0  0  0  0  0
    9.4746    0.1087    0.3792 H   0  0  0  0  0
    5.5562    1.6126   -0.9482 H   0  0  0  0  0
    3.1364    1.9749   -0.7977 H   0  0  0  0  0
    1.7383   -1.7353    2.0990 H   0  0  0  0  0
    3.3074   -2.6033    2.0800 H   0  0  0  0  0
    1.7924   -3.4857    1.8373 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 19  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL332178

>  <PubChem CID>
10333837

>  <Formula>
C19H21NO

>  <Molecular Weight>
279.383000

>  <IUPAC Name>
(6aR)-11-methoxy-6,10-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C2=C(CC3C4=C2C=CC=C4CCN3C)C=C1)OC

>  <Isomeric SMILES>
CC1=C(C2=C(C[C@@H]3C4=C2C=CC=C4CCN3C)C=C1)OC

>  <InChI Std. ID>
InChI=1S/C19H21NO/c1-12-7-8-14-11-16-17-13(9-10-20(16)2)5-4-6-15(17)18(14)19(12)21-3/h4-8,16H,9-11H2,1-3H3/t16-/m1/s1

>  <InChI Key>
AERBGYMOICIFRM-MRXNPFEDSA-N

