
 CHEMBL1204403

 89 92  0  0  0  0  0  0  0  0999 V2000
    0.8878    6.3696    0.8477 C   0  0  0  0  0
    2.0654    6.8989    0.3724 O   0  0  0  0  0
    3.1810    6.1791    0.0377 C   0  0  0  0  0
    4.3865    6.8712    0.0363 C   0  0  0  0  0
    5.6134    6.1876   -0.1826 C   0  0  0  0  0
    5.5944    4.8074   -0.4389 C   0  0  0  0  0
    4.3655    4.1211   -0.4813 C   0  0  0  0  0
    3.1583    4.8102   -0.2328 C   0  0  0  0  0
    7.1554    3.8721   -0.6280 S   0  0  0  0  0
    7.9472    3.8055    0.6852 O   0  0  0  0  0
    6.8470    2.3785   -0.8256 O   0  0  0  0  0
    8.3293    4.2713   -1.9159 N   0  0  0  0  0
    8.2652    3.5549   -3.1874 C   0  0  0  0  0
    8.7610    4.3872   -4.4090 C   0  0  0  0  0
    8.2841    5.8262   -4.2464 C   0  0  0  0  0
    8.9709    6.3464   -3.0299 C   0  0  0  0  0
    9.6350    7.5954   -3.0259 C   0  0  0  0  0
   10.2723    8.0435   -1.8758 C   0  0  0  0  0
   10.2682    7.2669   -0.7134 C   0  0  0  0  0
    9.6086    6.0241   -0.7073 C   0  0  0  0  0
    8.9724    5.5747   -1.8545 C   0  0  0  0  0
    9.0009    2.1934   -3.1151 C   0  0  0  0  0
   10.5072    2.2577   -2.8339 C   0  0  0  0  0
   11.2592    0.5927   -2.7198 S   0  0  0  0  0
   11.1366   -0.1701   -4.0513 O   0  0  0  0  0
   12.7888    0.7220   -2.6244 O   0  0  0  0  0
   10.8105   -0.5918   -1.4410 N   0  0  0  0  0
   11.8089   -1.6904   -1.4396 C   0  0  0  0  0
   11.3757   -2.8738   -0.5662 C   0  0  0  0  0
   10.0142   -3.4241   -1.0414 C   0  0  0  0  0
    9.0158   -2.2719   -0.8595 C   0  0  0  0  0
    9.4192   -1.0412   -1.6867 C   0  0  0  0  0
   10.0051   -3.9095   -2.4459 N   0  0  0  0  0
   10.9420   -5.0132   -2.7182 C   0  0  0  0  0
   11.0207   -5.2989   -4.2418 C   0  0  0  0  0
   12.1001   -6.3497   -4.5945 C   0  0  0  0  0
   11.7035   -7.7590   -4.1294 C   0  0  0  0  0
   10.3542   -8.1569   -4.7452 C   0  0  0  0  0
    9.2641   -7.1407   -4.3716 C   0  0  0  0  0
    9.6661   -5.7333   -4.8433 C   0  0  0  0  0
    6.8098    6.8366   -0.0920 O   0  0  0  0  0
    7.0475    8.1789    0.1359 C   0  0  0  0  0
   -1.7055    0.3268    2.8592 Cl  0  0  0  0  0
    0.2222    7.2104    1.1457 H   0  0  0  0  0
    0.3748    5.7558    0.0771 H   0  0  0  0  0
    1.0927    5.7675    1.7602 H   0  0  0  0  0
    4.3500    7.9153    0.2633 H   0  0  0  0  0
    4.3353    3.0607   -0.6681 H   0  0  0  0  0
    2.2310    4.2550   -0.2384 H   0  0  0  0  0
    7.1847    3.3691   -3.3856 H   0  0  0  0  0
    9.8726    4.4283   -4.4719 H   0  0  0  0  0
    8.3848    3.9287   -5.3516 H   0  0  0  0  0
    7.1843    5.8236   -4.0984 H   0  0  0  0  0
    8.5180    6.4440   -5.1429 H   0  0  0  0  0
    9.6475    8.2053   -3.9207 H   0  0  0  0  0
   10.7794    9.0009   -1.8780 H   0  0  0  0  0
   10.7720    7.6187    0.1794 H   0  0  0  0  0
    9.6329    5.4318    0.1922 H   0  0  0  0  0
    8.8331    1.6319   -4.0659 H   0  0  0  0  0
    8.5319    1.6204   -2.3084 H   0  0  0  0  0
   11.0343    2.7740   -3.6650 H   0  0  0  0  0
   10.7240    2.8138   -1.8972 H   0  0  0  0  0
   12.7716   -1.3087   -1.0347 H   0  0  0  0  0
   12.0040   -2.0578   -2.4690 H   0  0  0  0  0
   12.1579   -3.6589   -0.5562 H   0  0  0  0  0
   11.2815   -2.5278    0.4879 H   0  0  0  0  0
    9.7048   -4.2587   -0.3745 H   0  0  0  0  0
    7.9885   -2.5890   -1.1405 H   0  0  0  0  0
    8.9969   -1.9818    0.2153 H   0  0  0  0  0
    9.2512   -1.2442   -2.7632 H   0  0  0  0  0
    8.7225   -0.2415   -1.3855 H   0  0  0  0  0
   10.1920   -3.1356   -3.1198 H   0  0  0  0  0
   10.6404   -5.9059   -2.1342 H   0  0  0  0  0
   11.9665   -4.7276   -2.4124 H   0  0  0  0  0
   11.3283   -4.3433   -4.7231 H   0  0  0  0  0
   12.2217   -6.3733   -5.7007 H   0  0  0  0  0
   13.0816   -6.0614   -4.1593 H   0  0  0  0  0
   12.4829   -8.4859   -4.4458 H   0  0  0  0  0
   11.6383   -7.7929   -3.0218 H   0  0  0  0  0
   10.4545   -8.1938   -5.8530 H   0  0  0  0  0
   10.0640   -9.1690   -4.3914 H   0  0  0  0  0
    8.3069   -7.4315   -4.8541 H   0  0  0  0  0
    9.1054   -7.1485   -3.2731 H   0  0  0  0  0
    9.7612   -5.7513   -5.9518 H   0  0  0  0  0
    8.8729   -4.9980   -4.5904 H   0  0  0  0  0
    7.7603    8.5578   -0.6211 H   0  0  0  0  0
    6.1624    8.8325    0.0644 H   0  0  0  0  0
    7.4946    8.2995    1.1447 H   0  0  0  0  0
   -2.2073    0.8551    4.0260 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 47  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 48  1  0  0  0
  8 49  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 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  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 63  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 30 67  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 34 74  1  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 36 37  1  0  0  0
 36 76  1  0  0  0
 36 77  1  0  0  0
 37 38  1  0  0  0
 37 78  1  0  0  0
 37 79  1  0  0  0
 38 39  1  0  0  0
 38 80  1  0  0  0
 38 81  1  0  0  0
 39 40  1  0  0  0
 39 82  1  0  0  0
 39 83  1  0  0  0
 40 84  1  0  0  0
 40 85  1  0  0  0
 41 42  1  0  0  0
 42 86  1  0  0  0
 42 87  1  0  0  0
 42 88  1  0  0  0
 43 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1204403

>  <PubChem CID>
52941704

>  <Formula>
C31H46ClN3O6S2

>  <Molecular Weight>
656.294000

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

>  <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.Cl

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

>  <InChI Std. ID>
InChI=1S/C31H45N3O6S2.ClH/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>
JDYRDOWDSPAMCB-UHFFFAOYSA-N

