
 CHEMBL116777

 83 88  0  0  0  0  0  0  0  0999 V2000
    1.0274    3.1300   -4.8968 C   0  0  0  0  0
    1.8257    1.9875   -4.3311 C   0  0  0  0  0
    3.1967    2.1812   -4.0817 C   0  0  0  0  0
    3.9921    1.1411   -3.6022 C   0  0  0  0  0
    3.4430   -0.1216   -3.4088 C   0  0  0  0  0
    2.0889   -0.3330   -3.6589 C   0  0  0  0  0
    1.2570    0.7277   -4.0517 C   0  0  0  0  0
   -0.2085    0.4800   -4.2137 C   0  0  0  0  0
   -0.7337    0.8293   -5.2699 O   0  0  0  0  0
   -0.9327   -0.1358   -3.1861 N   0  0  0  0  0
   -2.3578   -0.3843   -3.3707 C   0  0  0  0  0
   -2.7005   -1.8506   -3.1068 C   0  0  0  0  0
   -2.1077   -2.4457   -1.8119 C   0  0  0  0  0
   -0.6492   -1.9749   -1.6097 C   0  0  0  0  0
   -0.4478   -0.4826   -1.8515 C   0  0  0  0  0
   -2.8447   -2.3628   -0.5339 N   0  0  0  0  0
   -3.5041   -1.1288   -0.1317 C   0  0  0  0  0
   -4.8911   -0.9183   -0.7274 C   0  0  0  0  0
   -5.8249   -2.1408   -0.6465 C   0  0  0  0  0
   -5.0574   -3.4485   -0.9309 C   0  0  0  0  0
   -3.6957   -3.5216   -0.2471 C   0  0  0  0  0
   -6.6992   -2.2080    0.6472 C   0  0  0  0  0
   -5.9201   -2.6364    1.7719 O   0  0  0  0  0
   -6.3992   -1.8647    2.8701 C   0  0  0  0  0
   -6.7693   -0.5557    2.2362 C   0  0  0  0  0
   -7.2584   -0.9083    0.9427 O   0  0  0  0  0
   -7.9058   -3.1336    0.4091 C   0  0  0  0  0
   -8.8533   -2.7841   -0.5779 C   0  0  0  0  0
   -9.9332   -3.6094   -0.8673 C   0  0  0  0  0
  -10.1080   -4.7861   -0.1367 C   0  0  0  0  0
   -9.1967   -5.1567    0.8516 C   0  0  0  0  0
   -8.0943   -4.3342    1.1158 C   0  0  0  0  0
  -11.5569   -5.7636   -0.4578 S   0  0  0  0  0
  -11.6290   -5.9666   -1.8882 O   0  0  0  0  0
  -11.5437   -6.8928    0.4554 O   0  0  0  0  0
  -12.9200   -4.7204    0.0246 C   0  0  0  0  0
  -13.5411   -3.9138   -0.9290 C   0  0  0  0  0
  -14.5404   -3.0308   -0.5219 C   0  0  0  0  0
  -14.9195   -2.9538    0.8215 C   0  0  0  0  0
  -14.3235   -3.8024    1.7573 C   0  0  0  0  0
  -13.3197   -4.6901    1.3610 C   0  0  0  0  0
  -15.8945   -2.0334    1.0941 O   0  0  0  0  0
  -15.9714   -1.5878    2.4434 C   0  0  0  0  0
    1.6655    4.0025   -5.0919 H   0  0  0  0  0
    0.2455    3.4407   -4.1977 H   0  0  0  0  0
    0.5847    2.8538   -5.8577 H   0  0  0  0  0
    3.6561    3.1506   -4.2654 H   0  0  0  0  0
    5.0486    1.3134   -3.4011 H   0  0  0  0  0
    4.0687   -0.9413   -3.0616 H   0  0  0  0  0
    1.6780   -1.3314   -3.5286 H   0  0  0  0  0
   -2.6783   -0.1211   -4.3840 H   0  0  0  0  0
   -2.8951    0.2809   -2.6887 H   0  0  0  0  0
   -3.7807   -2.0046   -3.1695 H   0  0  0  0  0
   -2.2872   -2.4319   -3.9451 H   0  0  0  0  0
   -2.0052   -3.5211   -2.0226 H   0  0  0  0  0
   -0.2833   -2.2490   -0.6131 H   0  0  0  0  0
   -0.0205   -2.5288   -2.3216 H   0  0  0  0  0
   -1.0045    0.1210   -1.1290 H   0  0  0  0  0
    0.5954   -0.2118   -1.7012 H   0  0  0  0  0
   -2.8850   -0.2548   -0.3379 H   0  0  0  0  0
   -3.5998   -1.1415    0.9619 H   0  0  0  0  0
   -5.3478   -0.0341   -0.2679 H   0  0  0  0  0
   -4.7898   -0.6469   -1.7830 H   0  0  0  0  0
   -6.5141   -1.9953   -1.4893 H   0  0  0  0  0
   -5.6508   -4.3240   -0.6416 H   0  0  0  0  0
   -4.9158   -3.5443   -2.0142 H   0  0  0  0  0
   -3.8261   -3.5962    0.8388 H   0  0  0  0  0
   -3.1941   -4.4570   -0.5224 H   0  0  0  0  0
   -7.2723   -2.3667    3.3002 H   0  0  0  0  0
   -5.6307   -1.7688    3.6425 H   0  0  0  0  0
   -7.5276   -0.0038    2.7974 H   0  0  0  0  0
   -5.8910    0.0840    2.1044 H   0  0  0  0  0
   -8.7426   -1.8538   -1.1331 H   0  0  0  0  0
  -10.6277   -3.3238   -1.6506 H   0  0  0  0  0
   -9.3310   -6.0744    1.4204 H   0  0  0  0  0
   -7.3836   -4.6409    1.8793 H   0  0  0  0  0
  -13.2459   -3.9469   -1.9760 H   0  0  0  0  0
  -15.0189   -2.3805   -1.2541 H   0  0  0  0  0
  -14.6241   -3.7997    2.8011 H   0  0  0  0  0
  -12.8539   -5.3397    2.0985 H   0  0  0  0  0
  -16.6809   -0.7561    2.4802 H   0  0  0  0  0
  -15.0019   -1.2163    2.7942 H   0  0  0  0  0
  -16.3516   -2.3774    3.0995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4  5  2  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  6  7  2  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 58  1  0  0  0
 15 59  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 64  1  0  0  0
 20 21  1  0  0  0
 20 65  1  0  0  0
 20 66  1  0  0  0
 21 67  1  0  0  0
 21 68  1  0  0  0
 22 26  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 69  1  0  0  0
 24 70  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 30  2  0  0  0
 29 74  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 75  1  0  0  0
 32 76  1  0  0  0
 33 36  1  0  0  0
 33 35  2  0  0  0
 33 34  2  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 77  1  0  0  0
 38 39  2  0  0  0
 38 78  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 79  1  0  0  0
 41 80  1  0  0  0
 42 43  1  0  0  0
 43 81  1  0  0  0
 43 82  1  0  0  0
 43 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL116777

>  <PubChem CID>
44343862

>  <Formula>
C34H40N2O6S

>  <Molecular Weight>
604.762000

>  <IUPAC Name>
[4-[4-[2-[4-(4-methoxyphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)N2CCC(CC2)N3CCC(CC3)C4(OCCO4)C5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)OC

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)N2CCC(CC2)N3CCC(CC3)C4(OCCO4)C5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)OC

>  <InChI Std. ID>
InChI=1S/C34H40N2O6S/c1-25-5-3-4-6-32(25)33(37)36-21-17-28(18-22-36)35-19-15-27(16-20-35)34(41-23-24-42-34)26-7-11-30(12-8-26)43(38,39)31-13-9-29(40-2)10-14-31/h3-14,27-28H,15-24H2,1-2H3

>  <InChI Key>
BQSUSBHVSCBKEG-UHFFFAOYSA-N

