
 CHEMBL250705

 69 73  0  0  0  0  0  0  0  0999 V2000
   12.4276    9.7530   -9.7221 C   0  0  0  0  0
   10.9254    9.8179   -9.8093 C   0  0  0  0  0
   10.3615   10.2800  -10.7968 O   0  0  0  0  0
   10.1190    9.3163   -8.6643 C   0  0  0  0  0
    8.7906    9.7242   -8.5395 C   0  0  0  0  0
    8.0184    9.2930   -7.4518 C   0  0  0  0  0
    8.5428    8.4539   -6.4535 C   0  0  0  0  0
    9.8680    8.0198   -6.6368 C   0  0  0  0  0
   10.6518    8.4463   -7.7176 C   0  0  0  0  0
    7.7457    8.0519   -5.3586 N   0  0  0  0  0
    7.0428    9.1793   -4.6728 C   0  0  0  0  0
    6.1158    8.6811   -3.5373 C   0  0  0  0  0
    6.8401    7.7874   -2.6346 N   0  0  0  0  0
    7.3599    6.6189   -3.3436 C   0  0  0  0  0
    8.3552    7.0596   -4.4268 C   0  0  0  0  0
    7.5392    8.2139   -1.5101 C   0  0  0  0  0
    8.5487    7.6181   -1.1258 O   0  0  0  0  0
    7.0040    9.4237   -0.7417 C   0  0  0  0  0
    7.5030   10.7576   -1.3198 C   0  0  0  0  0
    7.8787   11.7930   -0.2381 C   0  0  0  0  0
    7.8609   13.2154   -0.8317 C   0  0  0  0  0
    7.9352   14.3339    0.1858 C   0  0  0  0  0
    7.6865   14.0821    1.5482 C   0  0  0  0  0
    7.4201   12.6898    2.0626 C   0  0  0  0  0
    6.9388   11.7056    0.9799 C   0  0  0  0  0
    6.8815   10.3577    1.5853 N   0  0  0  0  0
    7.4154    9.2905    0.7305 C   0  0  0  0  0
    5.5466   10.0417    2.0893 C   0  0  0  0  0
    7.7432   15.1358    2.4715 C   0  0  0  0  0
    8.0100   16.4332    2.0481 C   0  0  0  0  0
    8.2293   16.6940    0.6965 C   0  0  0  0  0
    8.1915   15.6559   -0.2402 C   0  0  0  0  0
    8.3809   15.8230   -1.5893 O   0  0  0  0  0
    8.6772   17.1358   -2.0488 C   0  0  0  0  0
   12.7697   10.1343   -8.7565 H   0  0  0  0  0
   12.8590   10.3910  -10.5000 H   0  0  0  0  0
   12.7705    8.7277   -9.8776 H   0  0  0  0  0
    8.3447   10.3806   -9.2845 H   0  0  0  0  0
    6.9807    9.6131   -7.4162 H   0  0  0  0  0
   10.3451    7.3457   -5.9317 H   0  0  0  0  0
   11.6691    8.0745   -7.7946 H   0  0  0  0  0
    6.4147    9.7440   -5.3691 H   0  0  0  0  0
    7.7918    9.8648   -4.2581 H   0  0  0  0  0
    5.6805    9.5262   -3.0033 H   0  0  0  0  0
    5.2835    8.1079   -3.9642 H   0  0  0  0  0
    7.8401    5.9229   -2.6473 H   0  0  0  0  0
    6.5090    6.0951   -3.7956 H   0  0  0  0  0
    9.2357    7.5006   -3.9419 H   0  0  0  0  0
    8.6622    6.1635   -4.9794 H   0  0  0  0  0
    5.9082    9.3898   -0.7886 H   0  0  0  0  0
    6.7138   11.1712   -1.9593 H   0  0  0  0  0
    8.3690   10.6042   -1.9758 H   0  0  0  0  0
    8.9052   11.5813    0.0967 H   0  0  0  0  0
    6.9360   13.3651   -1.4043 H   0  0  0  0  0
    8.7003   13.2988   -1.5337 H   0  0  0  0  0
    8.3523   12.3231    2.5144 H   0  0  0  0  0
    6.6687   12.7411    2.8611 H   0  0  0  0  0
    5.9369   12.0061    0.6381 H   0  0  0  0  0
    8.5111    9.3145    0.8130 H   0  0  0  0  0
    7.1317    8.3049    1.1231 H   0  0  0  0  0
    4.8075    9.9653    1.2845 H   0  0  0  0  0
    5.2058   10.8045    2.7974 H   0  0  0  0  0
    5.5571    9.0936    2.6384 H   0  0  0  0  0
    7.5776   14.9455    3.5300 H   0  0  0  0  0
    8.0460   17.2433    2.7717 H   0  0  0  0  0
    8.4258   17.7209    0.4084 H   0  0  0  0  0
    8.8176   17.0870   -3.1328 H   0  0  0  0  0
    9.6090   17.5082   -1.6101 H   0  0  0  0  0
    7.8448   17.8197   -1.8527 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 32  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL250705

>  <PubChem CID>
44441906

>  <Formula>
C28H35N3O3

>  <Molecular Weight>
461.606000

>  <IUPAC Name>
1-[4-[4-[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-3-carbonyl]piperazin-1-yl]phenyl]ethanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3CC4CC5=C(CC4N(C3)C)C=CC=C5OC

>  <Isomeric SMILES>
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)[C@@H]3C[C@@H]4CC5=C(C[C@H]4N(C3)C)C=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C28H35N3O3/c1-19(32)20-7-9-24(10-8-20)30-11-13-31(14-12-30)28(33)23-15-22-16-25-21(5-4-6-27(25)34-3)17-26(22)29(2)18-23/h4-10,22-23,26H,11-18H2,1-3H3/t22-,23-,26-/m1/s1

>  <InChI Key>
DSVNWTDGURPBDC-JQYIIUTOSA-N

