
 CHEMBL572754

 85 89  0  0  0  0  0  0  0  0999 V2000
   13.7143    1.1721   -2.6517 C   0  0  0  0  0
   13.1815    1.6868   -3.8692 O   0  0  0  0  0
   11.9703    2.3137   -3.7787 C   0  0  0  0  0
   11.2553    2.4251   -4.9737 C   0  0  0  0  0
    9.9923    3.0368   -5.0139 C   0  0  0  0  0
    9.4406    3.5571   -3.8378 C   0  0  0  0  0
   10.1671    3.4455   -2.6424 C   0  0  0  0  0
   11.4232    2.8345   -2.6128 C   0  0  0  0  0
    7.8135    4.3005   -3.8527 S   0  0  0  0  0
    7.9328    5.5582   -4.5653 O   0  0  0  0  0
    6.9098    3.2971   -4.3604 O   0  0  0  0  0
    7.4287    4.6317   -2.2046 N   0  0  0  0  0
    6.9260    3.5345   -1.2768 C   0  0  0  0  0
    6.0339    4.2465   -0.2421 C   0  0  0  0  0
    6.8784    5.1456    0.6374 C   0  0  0  0  0
    7.8380    5.9928   -0.1499 C   0  0  0  0  0
    8.5073    7.0151    0.5557 C   0  0  0  0  0
    9.4352    7.8310   -0.0773 C   0  0  0  0  0
    9.6941    7.6373   -1.4231 C   0  0  0  0  0
    9.0384    6.6193   -2.1281 C   0  0  0  0  0
    8.1184    5.7525   -1.5103 C   0  0  0  0  0
    6.0929    2.3805   -1.8701 C   0  0  0  0  0
    6.9279    1.1660   -2.2993 C   0  0  0  0  0
    5.8883   -0.2785   -2.5505 S   0  0  0  0  0
    5.4866   -0.7461   -1.2402 O   0  0  0  0  0
    4.9012    0.0348   -3.5608 O   0  0  0  0  0
    6.9499   -1.4064   -3.2026 N   0  0  0  0  0
    7.3649   -1.3289   -4.6134 C   0  0  0  0  0
    8.8036   -0.8385   -4.7281 C   0  0  0  0  0
    9.7971   -1.6045   -3.8392 C   0  0  0  0  0
    9.2508   -1.7379   -2.4080 C   0  0  0  0  0
    7.8150   -2.2359   -2.3503 C   0  0  0  0  0
   10.1682   -2.9309   -4.3641 N   0  0  0  0  0
   11.1456   -2.8317   -5.4553 C   0  0  0  0  0
   11.7522   -4.1994   -5.8400 C   0  0  0  0  0
   10.7289   -5.2024   -6.3938 C   0  0  0  0  0
   10.2772   -4.8313   -7.8012 C   0  0  0  0  0
   11.3962   -4.7177   -8.6786 O   0  0  0  0  0
   12.3158   -3.7082   -8.2688 C   0  0  0  0  0
   12.8719   -4.0120   -6.8814 C   0  0  0  0  0
    9.3329    2.9120   -6.2054 O   0  0  0  0  0
    9.1119    4.1421   -6.8941 C   0  0  0  0  0
   14.6232    0.6130   -2.8924 H   0  0  0  0  0
   13.0093    0.4797   -2.1780 H   0  0  0  0  0
   13.9955    1.9774   -1.9650 H   0  0  0  0  0
   11.6763    2.0057   -5.8849 H   0  0  0  0  0
    9.7913    3.8218   -1.6995 H   0  0  0  0  0
   11.9472    2.7916   -1.6629 H   0  0  0  0  0
    7.7902    3.1013   -0.7565 H   0  0  0  0  0
    5.5137    3.5322    0.4068 H   0  0  0  0  0
    5.2632    4.8371   -0.7557 H   0  0  0  0  0
    7.4596    4.5286    1.3345 H   0  0  0  0  0
    6.2161    5.7849    1.2332 H   0  0  0  0  0
    8.3015    7.1747    1.6128 H   0  0  0  0  0
    9.9467    8.6158    0.4735 H   0  0  0  0  0
   10.4091    8.2750   -1.9386 H   0  0  0  0  0
    9.3171    6.5417   -3.1716 H   0  0  0  0  0
    5.4215    2.7218   -2.6643 H   0  0  0  0  0
    5.4137    2.0089   -1.0909 H   0  0  0  0  0
    7.6475    0.8989   -1.5208 H   0  0  0  0  0
    7.4621    1.3457   -3.2275 H   0  0  0  0  0
    6.7063   -0.6690   -5.1865 H   0  0  0  0  0
    7.2614   -2.3254   -5.0596 H   0  0  0  0  0
    9.1110   -0.8628   -5.7791 H   0  0  0  0  0
    8.8428    0.2160   -4.4382 H   0  0  0  0  0
   10.7131   -1.0049   -3.7568 H   0  0  0  0  0
    9.8923   -2.4014   -1.8141 H   0  0  0  0  0
    9.3057   -0.7543   -1.9256 H   0  0  0  0  0
    7.7495   -3.2749   -2.6953 H   0  0  0  0  0
    7.4681   -2.2407   -1.3126 H   0  0  0  0  0
    9.3426   -3.4398   -4.6763 H   0  0  0  0  0
   11.9726   -2.1844   -5.1367 H   0  0  0  0  0
   10.6833   -2.3587   -6.3266 H   0  0  0  0  0
   12.2023   -4.6303   -4.9353 H   0  0  0  0  0
    9.8654   -5.3106   -5.7308 H   0  0  0  0  0
   11.2165   -6.1857   -6.4396 H   0  0  0  0  0
    9.6267   -5.6173   -8.1980 H   0  0  0  0  0
    9.7047   -3.8974   -7.8135 H   0  0  0  0  0
   13.1328   -3.6887   -8.9974 H   0  0  0  0  0
   11.8250   -2.7294   -8.3079 H   0  0  0  0  0
   13.4460   -4.9462   -6.9356 H   0  0  0  0  0
   13.5689   -3.2249   -6.5725 H   0  0  0  0  0
    9.3966    4.0011   -7.9409 H   0  0  0  0  0
    9.6922    4.9801   -6.4915 H   0  0  0  0  0
    8.0426    4.3717   -6.8761 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 34 35  1  0  0  0
 34 72  1  0  0  0
 34 73  1  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 35 74  1  0  0  0
 36 37  1  0  0  0
 36 75  1  0  0  0
 36 76  1  0  0  0
 37 38  1  0  0  0
 37 77  1  0  0  0
 37 78  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 79  1  0  0  0
 39 80  1  0  0  0
 40 81  1  0  0  0
 40 82  1  0  0  0
 41 42  1  0  0  0
 42 83  1  0  0  0
 42 84  1  0  0  0
 42 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL572754

>  <PubChem CID>
45483203

>  <Formula>
C30H43N3O7S2

>  <Molecular Weight>
621.808000

>  <IUPAC Name>
1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(oxan-4-ylmethyl)piperidin-4-amine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5CCOCC5)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5CCOCC5)OC

>  <InChI Std. ID>
InChI=1S/C30H43N3O7S2/c1-38-27-9-10-30(29(21-27)39-2)42(36,37)33-26(8-7-24-5-3-4-6-28(24)33)15-20-41(34,35)32-16-11-25(12-17-32)31-22-23-13-18-40-19-14-23/h3-6,9-10,21,23,25-26,31H,7-8,11-20,22H2,1-2H3

>  <InChI Key>
BPRTVWSFENDHFX-UHFFFAOYSA-N

