
 CHEMBL2114965

 83 88  0  0  0  0  0  0  0  0999 V2000
    1.0655    3.4603   -3.3419 C   0  0  0  0  0
    1.3890    2.3229   -2.5547 O   0  0  0  0  0
    2.0569    2.5298   -1.3726 C   0  0  0  0  0
    2.3139    3.7904   -0.8262 C   0  0  0  0  0
    2.9920    3.8938    0.3913 C   0  0  0  0  0
    3.4092    2.7420    1.0720 C   0  0  0  0  0
    3.1675    1.4740    0.5376 C   0  0  0  0  0
    2.4555    1.3677   -0.6734 C   0  0  0  0  0
    2.1653    0.1687   -1.2877 O   0  0  0  0  0
    1.6454   -0.8432   -0.4294 C   0  0  0  0  0
    3.5593    0.3141    1.1528 O   0  0  0  0  0
    4.6403    0.3954    2.0728 C   0  0  0  0  0
    3.1386    5.2007    1.0796 C   0  0  0  0  0
    2.9219    5.2273    2.2876 O   0  0  0  0  0
    3.4497    6.3499    0.3478 N   0  0  0  0  0
    4.4376    6.3380   -0.7319 C   0  0  0  0  0
    4.3133    7.5831   -1.6128 C   0  0  0  0  0
    4.3187    8.8014   -0.8561 O   0  0  0  0  0
    3.3219    8.8627    0.1948 C   0  0  0  0  0
    3.4353    7.6058    1.1028 C   0  0  0  0  0
    1.8944    8.9522   -0.4322 C   0  0  0  0  0
    1.7021   10.1896   -1.3296 C   0  0  0  0  0
    0.3594   10.3024   -1.9379 N   0  0  0  0  0
   -0.7611   10.3515   -0.9867 C   0  0  0  0  0
   -0.7533   11.6035   -0.1106 C   0  0  0  0  0
   -0.6892   12.9052   -0.9358 C   0  0  0  0  0
    0.3127   12.8139   -2.1092 C   0  0  0  0  0
    0.2710   11.4651   -2.8370 C   0  0  0  0  0
   -0.3526   14.0945   -0.0555 C   0  0  0  0  0
    0.8170   14.2125    0.7028 C   0  0  0  0  0
    1.0368   15.3517    1.4762 C   0  0  0  0  0
    0.0950   16.3805    1.4875 C   0  0  0  0  0
   -1.0685   16.2741    0.7251 C   0  0  0  0  0
   -1.2880   15.1297   -0.0432 C   0  0  0  0  0
   -2.4877   14.9344   -0.9042 C   0  0  0  0  0
   -2.3906   13.2768   -1.6728 S   0  0  0  0  0
   -3.4108   12.4054   -0.9974 O   0  0  0  0  0
    3.6508   10.0891    1.0777 C   0  0  0  0  0
    4.9414   10.6541    1.0749 C   0  0  0  0  0
    5.2468   11.7858    1.8433 C   0  0  0  0  0
    4.2611   12.3745    2.6371 C   0  0  0  0  0
    2.9895   11.8042    2.6891 C   0  0  0  0  0
    2.6932   10.6660    1.9315 C   0  0  0  0  0
    4.5406   13.8036    3.5653 Cl  0  0  0  0  0
    6.8581   12.4046    1.7603 Cl  0  0  0  0  0
    0.5941    3.1064   -4.2638 H   0  0  0  0  0
    1.9661    4.0176   -3.6205 H   0  0  0  0  0
    0.3451    4.1040   -2.8270 H   0  0  0  0  0
    1.9568    4.6964   -1.3028 H   0  0  0  0  0
    3.8887    2.8644    2.0390 H   0  0  0  0  0
    0.9389   -1.4443   -1.0103 H   0  0  0  0  0
    1.1026   -0.4401    0.4334 H   0  0  0  0  0
    2.4518   -1.5093   -0.1076 H   0  0  0  0  0
    4.3494    0.9250    2.9850 H   0  0  0  0  0
    5.5186    0.8551    1.6081 H   0  0  0  0  0
    4.9080   -0.6264    2.3594 H   0  0  0  0  0
    4.3643    5.4330   -1.3383 H   0  0  0  0  0
    5.4228    6.3234   -0.2485 H   0  0  0  0  0
    5.1640    7.6272   -2.3011 H   0  0  0  0  0
    3.4108    7.5406   -2.2304 H   0  0  0  0  0
    4.3746    7.6262    1.6733 H   0  0  0  0  0
    2.6176    7.5899    1.8346 H   0  0  0  0  0
    1.1511    8.9404    0.3708 H   0  0  0  0  0
    1.6857    8.0611   -1.0361 H   0  0  0  0  0
    2.4359   10.1306   -2.1432 H   0  0  0  0  0
    1.9427   11.0931   -0.7634 H   0  0  0  0  0
   -0.7762    9.4565   -0.3561 H   0  0  0  0  0
   -1.7012   10.2956   -1.5502 H   0  0  0  0  0
   -1.6291   11.5921    0.5507 H   0  0  0  0  0
    0.1053   11.5387    0.5668 H   0  0  0  0  0
    0.1379   13.6185   -2.8362 H   0  0  0  0  0
    1.3363   12.9753   -1.7486 H   0  0  0  0  0
   -0.6549   11.3913   -3.4217 H   0  0  0  0  0
    1.0792   11.4266   -3.5780 H   0  0  0  0  0
    1.5679   13.4281    0.6906 H   0  0  0  0  0
    1.9457   15.4412    2.0668 H   0  0  0  0  0
    0.2729   17.2687    2.0890 H   0  0  0  0  0
   -1.7935   17.0841    0.7352 H   0  0  0  0  0
   -3.4119   14.9935   -0.3223 H   0  0  0  0  0
   -2.5062   15.6702   -1.7133 H   0  0  0  0  0
    5.7249   10.2130    0.4599 H   0  0  0  0  0
    2.2142   12.2469    3.3117 H   0  0  0  0  0
    1.6903   10.2519    2.0150 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 36  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 27 72  1  0  0  0
 28 73  1  0  0  0
 28 74  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 75  1  0  0  0
 31 32  2  0  0  0
 31 76  1  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 33 34  2  0  0  0
 33 78  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 79  1  0  0  0
 35 80  1  0  0  0
 36 37  2  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 81  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 82  1  0  0  0
 43 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2114965

>  <PubChem CID>
71454552

>  <Formula>
C34H38Cl2N2O6S

>  <Molecular Weight>
673.646000

>  <IUPAC Name>
[(2S)-2-(3,4-dichlorophenyl)-2-[2-[(2S)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOC(C2)(CCN3CCC4(CC3)C5=CC=CC=C5CS4=O)C6=CC(=C(C=C6)Cl)Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCO[C@@](C2)(CCN3CCC4(CC3)C5=CC=CC=C5C[S@@]4=O)C6=CC(=C(C=C6)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C34H38Cl2N2O6S/c1-41-29-18-24(19-30(42-2)31(29)43-3)32(39)38-16-17-44-33(22-38,25-8-9-27(35)28(36)20-25)10-13-37-14-11-34(12-15-37)26-7-5-4-6-23(26)21-45(34)40/h4-9,18-20H,10-17,21-22H2,1-3H3/t33-,45+/m1/s1

>  <InChI Key>
RWSBBXFLRGQFQP-PWOKGZDBSA-N

