
 CHEMBL1204126

 89 92  0  0  0  0  0  0  0  0999 V2000
   10.2337    2.9398   -7.0375 C   0  0  0  0  0
    9.6686    4.0362   -6.4312 O   0  0  0  0  0
    9.8526    4.4222   -5.1250 C   0  0  0  0  0
   10.5422    3.6024   -4.1953 C   0  0  0  0  0
   10.6327    4.0085   -2.8370 C   0  0  0  0  0
   10.0836    5.2311   -2.4609 C   0  0  0  0  0
    9.4275    6.0445   -3.3867 C   0  0  0  0  0
    9.3181    5.6288   -4.7148 C   0  0  0  0  0
   10.0902    5.8145   -0.7623 S   0  0  0  0  0
   10.9862    5.0106    0.1855 O   0  0  0  0  0
   10.7727    7.1869   -0.7893 O   0  0  0  0  0
    8.4920    6.0120    0.0212 N   0  0  0  0  0
    7.5115    4.8670    0.0266 C   0  0  0  0  0
    6.1832    5.4058   -0.5027 C   0  0  0  0  0
    5.6286    6.4043    0.5089 C   0  0  0  0  0
    6.6829    7.3881    1.0207 C   0  0  0  0  0
    6.2429    8.4460    1.8047 C   0  0  0  0  0
    7.1630    9.3976    2.2658 C   0  0  0  0  0
    8.5033    9.2708    1.9367 C   0  0  0  0  0
    8.9665    8.1923    1.1899 C   0  0  0  0  0
    8.0427    7.1806    0.7112 C   0  0  0  0  0
    7.9546    3.5723   -0.7025 C   0  0  0  0  0
    6.9685    2.3987   -0.5614 C   0  0  0  0  0
    6.6828    1.8522    1.1672 S   0  0  0  0  0
    5.8342    0.5681    1.1870 O   0  0  0  0  0
    7.9956    1.3071    1.7518 O   0  0  0  0  0
    5.9759    2.9363    2.4261 N   0  0  0  0  0
    6.6743    2.7847    3.7180 C   0  0  0  0  0
    6.1321    3.7787    4.7583 C   0  0  0  0  0
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    4.2281    2.3179    5.6123 N   0  0  0  0  0
    4.7977    1.9499    6.9323 C   0  0  0  0  0
    4.5039    2.9155    8.1272 C   0  0  0  0  0
    3.0064    3.2330    8.3933 C   0  0  0  0  0
    2.2305    2.0515    9.0076 C   0  0  0  0  0
    2.8834    1.6144   10.3226 C   0  0  0  0  0
    4.3358    1.1992   10.0660 C   0  0  0  0  0
    5.1285    2.3796    9.4527 C   0  0  0  0  0
   11.1895    3.1932   -1.8961 O   0  0  0  0  0
   11.5780    1.8845   -2.0784 C   0  0  0  0  0
    4.0072   -0.3246   -7.3469 Br  0  0  0  0  0
   11.3303    3.0828   -7.1287 H   0  0  0  0  0
    9.7940    2.8266   -8.0485 H   0  0  0  0  0
   10.0058    2.0078   -6.4655 H   0  0  0  0  0
   10.9663    2.6635   -4.5142 H   0  0  0  0  0
    8.9994    6.9796   -3.0837 H   0  0  0  0  0
    8.7815    6.2627   -5.4167 H   0  0  0  0  0
    7.3761    4.5725    1.0881 H   0  0  0  0  0
    5.4050    4.6418   -0.6256 H   0  0  0  0  0
    6.3704    5.8876   -1.4846 H   0  0  0  0  0
    5.2370    5.8732    1.4088 H   0  0  0  0  0
    4.7886    6.9451    0.0230 H   0  0  0  0  0
    5.1855    8.5608    2.0405 H   0  0  0  0  0
    6.8158   10.2423    2.8620 H   0  0  0  0  0
    9.2008   10.0037    2.3054 H   0  0  0  0  0
   10.0390    8.1241    1.0604 H   0  0  0  0  0
    8.9395    3.2521   -0.2863 H   0  0  0  0  0
    8.0747    3.7827   -1.7841 H   0  0  0  0  0
    7.3900    1.5337   -1.1091 H   0  0  0  0  0
    5.9931    2.6137   -1.0388 H   0  0  0  0  0
    7.7533    3.0124    3.5746 H   0  0  0  0  0
    6.5719    1.7461    4.1001 H   0  0  0  0  0
    6.3151    4.8046    4.3617 H   0  0  0  0  0
    6.6937    3.6893    5.7096 H   0  0  0  0  0
    4.2499    4.4352    5.6386 H   0  0  0  0  0
    2.8359    3.5909    3.6980 H   0  0  0  0  0
    4.0961    4.7670    3.2114 H   0  0  0  0  0
    4.3024    1.6962    2.9105 H   0  0  0  0  0
    4.0189    2.9040    1.6011 H   0  0  0  0  0
    3.1846    2.2577    5.6706 H   0  0  0  0  0
    5.8991    1.8477    6.8281 H   0  0  0  0  0
    4.4131    0.9407    7.1801 H   0  0  0  0  0
    5.0166    3.8680    7.8714 H   0  0  0  0  0
    2.5053    3.5884    7.4712 H   0  0  0  0  0
    2.9593    4.0659    9.1316 H   0  0  0  0  0
    2.2009    1.1928    8.3045 H   0  0  0  0  0
    1.1839    2.3637    9.2196 H   0  0  0  0  0
    2.8581    2.4541   11.0551 H   0  0  0  0  0
    2.3122    0.7679   10.7638 H   0  0  0  0  0
    4.3497    0.3121    9.3974 H   0  0  0  0  0
    4.7937    0.9008   11.0348 H   0  0  0  0  0
    6.1933    2.0917    9.2994 H   0  0  0  0  0
    5.1129    3.1978   10.2064 H   0  0  0  0  0
   12.5706    1.8233   -2.5725 H   0  0  0  0  0
   11.6351    1.3879   -1.0812 H   0  0  0  0  0
   10.8111    1.3275   -2.6659 H   0  0  0  0  0
    2.8410   -1.1624   -6.8214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1204126

>  <PubChem CID>
52949017

>  <Formula>
C31H46BrN3O6S2

>  <Molecular Weight>
700.748000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <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.Br

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

>  <InChI Std. ID>
InChI=1S/C31H45N3O6S2.BrH/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;1H

>  <InChI Key>
JTLJPLTVDHZSRP-UHFFFAOYSA-N

