
 CHEMBL409128

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.6461    0.0963    1.7579 C   0  0  0  0  0
    2.2755    0.0674    0.3737 C   0  0  0  0  0
    3.0694    1.3298    0.0771 C   0  0  0  0  0
    4.4527    1.5232    0.3981 C   0  0  0  0  0
    4.9968    2.8300    0.1871 C   0  0  0  0  0
    4.1984    3.8538   -0.3691 C   0  0  0  0  0
    2.8724    3.6343   -0.7038 C   0  0  0  0  0
    2.3129    2.3882   -0.4746 C   0  0  0  0  0
    6.4300    3.2264    0.5016 C   0  0  0  0  0
    7.3741    2.9514   -0.6568 C   0  0  0  0  0
    5.2878    0.4149    0.9487 C   0  0  0  0  0
    6.0265    0.7029    2.0430 N   0  0  0  0  0
    6.7880   -0.2675    2.6073 C   0  0  0  0  0
    6.7309   -1.5979    2.1997 C   0  0  0  0  0
    7.4462   -2.6661    3.0142 C   0  0  0  0  0
    8.8597   -2.0983    3.2727 C   0  0  0  0  0
    8.7943   -0.8402    4.1367 C   0  0  0  0  0
    7.8041    0.2077    3.6160 C   0  0  0  0  0
    6.7323   -2.9993    4.2865 N   0  0  0  0  0
    7.3561   -4.1388    4.9809 C   0  0  0  0  0
    6.7483   -4.3434    6.3756 C   0  0  0  0  0
    5.2422   -4.4001    6.3576 C   0  0  0  0  0
    4.5604   -3.8570    5.2535 C   0  0  0  0  0
    5.3062   -3.3136    4.0473 C   0  0  0  0  0
    3.1546   -3.8741    5.2308 C   0  0  0  0  0
    2.4309   -4.4064    6.2961 C   0  0  0  0  0
    3.1034   -4.9266    7.3969 C   0  0  0  0  0
    4.5015   -4.9176    7.4339 C   0  0  0  0  0
    5.2678   -5.5627    8.8418 Cl  0  0  0  0  0
    5.9961   -1.8874    1.0439 C   0  0  0  0  0
    5.3317   -0.8551    0.3803 C   0  0  0  0  0
    6.0037   -3.1947    0.6317 O   0  0  0  0  0
    5.0811   -3.5652   -0.3858 C   0  0  0  0  0
    1.0757   -0.8226    1.9287 H   0  0  0  0  0
    0.9589    0.9424    1.8635 H   0  0  0  0  0
    2.4071    0.1756    2.5405 H   0  0  0  0  0
    1.4811   -0.0405   -0.3774 H   0  0  0  0  0
    2.8631   -0.8420    0.2645 H   0  0  0  0  0
    4.6199    4.8434   -0.5373 H   0  0  0  0  0
    2.2723    4.4377   -1.1213 H   0  0  0  0  0
    1.2598    2.2430   -0.7103 H   0  0  0  0  0
    6.8001    2.7610    1.4154 H   0  0  0  0  0
    6.4622    4.3004    0.7323 H   0  0  0  0  0
    8.3981    3.2193   -0.3770 H   0  0  0  0  0
    7.1004    3.5471   -1.5344 H   0  0  0  0  0
    7.3629    1.8963   -0.9456 H   0  0  0  0  0
    7.5626   -3.5785    2.4156 H   0  0  0  0  0
    9.5136   -2.8381    3.7460 H   0  0  0  0  0
    9.3405   -1.8547    2.3145 H   0  0  0  0  0
    9.7940   -0.3952    4.2150 H   0  0  0  0  0
    8.5146   -1.1158    5.1608 H   0  0  0  0  0
    8.3878    0.9993    3.1262 H   0  0  0  0  0
    7.2871    0.6781    4.4597 H   0  0  0  0  0
    8.4276   -3.9787    5.1329 H   0  0  0  0  0
    7.2499   -5.0561    4.3859 H   0  0  0  0  0
    7.0534   -3.5193    7.0331 H   0  0  0  0  0
    7.1604   -5.2732    6.7830 H   0  0  0  0  0
    5.2047   -4.0529    3.2424 H   0  0  0  0  0
    4.7868   -2.3953    3.7487 H   0  0  0  0  0
    2.6182   -3.4661    4.3761 H   0  0  0  0  0
    1.3440   -4.4118    6.2687 H   0  0  0  0  0
    2.5356   -5.3360    8.2281 H   0  0  0  0  0
    4.8194   -1.0254   -0.5582 H   0  0  0  0  0
    5.1230   -4.6534   -0.4932 H   0  0  0  0  0
    5.3631   -3.1240   -1.3468 H   0  0  0  0  0
    4.0548   -3.2982   -0.1117 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 30  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 28  1  0  0  0
 22 23  2  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL409128

>  <PubChem CID>
25192901

>  <Formula>
C29H33ClN2O

>  <Molecular Weight>
461.046000

>  <IUPAC Name>
5-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinoline

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=C(C(=CC=C1)CC)C2=NC3=C(C(CCC3)N4CCC5=C(C4)C=CC=C5Cl)C(=C2)OC

>  <Isomeric SMILES>
CCC1=C(C(=CC=C1)CC)C2=NC3=C(C(CCC3)N4CCC5=C(C4)C=CC=C5Cl)C(=C2)OC

>  <InChI Std. ID>
InChI=1S/C29H33ClN2O/c1-4-19-9-6-10-20(5-2)28(19)25-17-27(33-3)29-24(31-25)13-8-14-26(29)32-16-15-22-21(18-32)11-7-12-23(22)30/h6-7,9-12,17,26H,4-5,8,13-16,18H2,1-3H3

>  <InChI Key>
DKDZODIIQJVFAD-UHFFFAOYSA-N

