
 CHEMBL572709

 87 91  0  0  0  0  0  0  0  0999 V2000
   12.9314    0.4253   -4.6512 C   0  0  0  0  0
   12.0130    1.0029   -5.5725 O   0  0  0  0  0
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   10.8612    2.1212   -3.7193 C   0  0  0  0  0
    7.2847    4.0866   -3.6408 S   0  0  0  0  0
    7.3975    5.3828   -4.2787 O   0  0  0  0  0
    6.1192    3.2658   -3.8716 O   0  0  0  0  0
    7.4971    4.3002   -1.9657 N   0  0  0  0  0
    6.9779    3.3657   -0.9075 C   0  0  0  0  0
    6.1998    4.2704    0.0662 C   0  0  0  0  0
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    8.2187    5.7915   -0.1290 C   0  0  0  0  0
    9.0949    6.7487    0.4171 C   0  0  0  0  0
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    7.7705    2.6999   -6.4404 O   0  0  0  0  0
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   13.6660   -0.1486   -5.2237 H   0  0  0  0  0
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    9.9870    1.6215   -6.9520 H   0  0  0  0  0
    9.6895    3.1203   -2.2554 H   0  0  0  0  0
   11.6409    1.9251   -2.9900 H   0  0  0  0  0
    7.8485    2.9458   -0.3830 H   0  0  0  0  0
    5.6613    3.6897    0.8239 H   0  0  0  0  0
    5.4470    4.8490   -0.4871 H   0  0  0  0  0
    7.6609    4.6734    1.5833 H   0  0  0  0  0
    6.5825    6.0328    1.2320 H   0  0  0  0  0
    8.9809    7.0667    1.4518 H   0  0  0  0  0
   10.7945    8.0304    0.0832 H   0  0  0  0  0
   11.0610    7.3292   -2.2804 H   0  0  0  0  0
    9.5785    5.6928   -3.2594 H   0  0  0  0  0
    5.2315    2.4755   -1.9117 H   0  0  0  0  0
    5.6121    1.8171   -0.3629 H   0  0  0  0  0
    7.7002    0.7414   -1.2639 H   0  0  0  0  0
    7.1483    1.1718   -2.9048 H   0  0  0  0  0
    6.7593   -1.0338   -4.4817 H   0  0  0  0  0
    7.2630   -2.6972   -4.2446 H   0  0  0  0  0
    9.2026   -1.3015   -4.8844 H   0  0  0  0  0
    8.8498   -0.1659   -3.6044 H   0  0  0  0  0
   10.6368   -1.3781   -2.7329 H   0  0  0  0  0
    9.6489   -2.7319   -0.8302 H   0  0  0  0  0
    9.1240   -1.0718   -1.0129 H   0  0  0  0  0
    7.5513   -3.5584   -1.8468 H   0  0  0  0  0
    7.1991   -2.4849   -0.5129 H   0  0  0  0  0
    9.3438   -3.7703   -3.8179 H   0  0  0  0  0
   12.1168   -2.7895   -3.6616 H   0  0  0  0  0
   11.0817   -2.6115   -5.0781 H   0  0  0  0  0
   11.9628   -5.2507   -3.7936 H   0  0  0  0  0
    9.7856   -5.4673   -5.0667 H   0  0  0  0  0
   11.1072   -6.4273   -5.6963 H   0  0  0  0  0
    9.9023   -5.3785   -7.5441 H   0  0  0  0  0
   10.1170   -3.7771   -6.8517 H   0  0  0  0  0
   12.2967   -5.6351   -7.9181 H   0  0  0  0  0
   11.7715   -4.1110   -8.6258 H   0  0  0  0  0
   13.9250   -3.9160   -7.3555 H   0  0  0  0  0
   12.6767   -2.8407   -6.7468 H   0  0  0  0  0
   13.5524   -5.5176   -5.5593 H   0  0  0  0  0
   13.8298   -3.9295   -4.8630 H   0  0  0  0  0
    7.1826    3.9132   -7.9791 H   0  0  0  0  0
    8.1093    4.7645   -6.7320 H   0  0  0  0  0
    6.4060    4.2480   -6.4380 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL572709

>  <PubChem CID>
45483204

>  <Formula>
C31H45N3O6S2

>  <Molecular Weight>
619.836000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5CCCCC5)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)S(=O)(=O)N2C(CCC3=CC=CC=C32)CCS(=O)(=O)N4CCC(CC4)NCC5CCCCC5)OC

>  <InChI Std. ID>
InChI=1S/C31H45N3O6S2/c1-39-28-14-15-31(30(22-28)40-2)42(37,38)34-27(13-12-25-10-6-7-11-29(25)34)18-21-41(35,36)33-19-16-26(17-20-33)32-23-24-8-4-3-5-9-24/h6-7,10-11,14-15,22,24,26-27,32H,3-5,8-9,12-13,16-21,23H2,1-2H3

>  <InChI Key>
XQDRFXUPGZPPOW-UHFFFAOYSA-N

