
 CHEMBL111320

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.3937    0.3367    8.9323 C   0  0  0  0  0
    0.1572   -0.5513    8.8336 C   0  0  0  0  0
   -0.9011    0.0550    7.9117 C   0  0  0  0  0
   -0.3531    0.3934    6.5211 C   0  0  0  0  0
    0.8924    1.2837    6.6359 C   0  0  0  0  0
    1.9593    0.6988    7.5620 C   0  0  0  0  0
    0.0174   -0.8372    5.7735 N   0  0  0  0  0
   -1.2309   -1.6821    5.0428 S   0  0  0  0  0
   -1.8777   -2.4838    6.0531 O   0  0  0  0  0
   -1.9697   -0.7805    4.1965 O   0  0  0  0  0
   -0.3375   -2.6789    4.0220 N   0  0  0  0  0
    0.2678   -3.8348    4.6075 C   0  0  0  0  0
    1.5266   -3.7395    5.1978 C   0  0  0  0  0
    2.1108   -4.8678    5.7779 C   0  0  0  0  0
    1.4416   -6.1003    5.7662 C   0  0  0  0  0
    0.1643   -6.1763    5.1957 C   0  0  0  0  0
   -0.4243   -5.0459    4.6274 C   0  0  0  0  0
    2.1245   -7.3466    6.2807 C   0  0  0  0  0
    3.0877   -7.8975    5.2187 C   0  0  0  0  0
    3.7065   -9.1555    5.6492 N   0  0  0  0  0
    4.6418   -9.6418    4.6204 C   0  0  0  0  0
    5.3029  -11.0042    4.9575 C   0  0  0  0  0
    4.3177  -12.1578    4.9480 C   0  0  0  0  0
    3.9643  -12.8206    3.7609 C   0  0  0  0  0
    3.0396  -13.8655    3.7836 C   0  0  0  0  0
    2.4460  -14.2597    4.9796 C   0  0  0  0  0
    2.7820  -13.6068    6.1641 C   0  0  0  0  0
    3.7118  -12.5649    6.1483 C   0  0  0  0  0
    2.6266  -14.6698    2.3190 Cl  0  0  0  0  0
    6.3680  -11.2835    4.0424 O   0  0  0  0  0
    1.1337    1.2565    9.4701 H   0  0  0  0  0
    2.1638   -0.1705    9.5245 H   0  0  0  0  0
   -0.2693   -0.6972    9.8325 H   0  0  0  0  0
    0.4459   -1.5458    8.4734 H   0  0  0  0  0
   -1.7567   -0.6241    7.8437 H   0  0  0  0  0
   -1.2783    0.9769    8.3733 H   0  0  0  0  0
   -1.1062    0.9490    5.9501 H   0  0  0  0  0
    1.3284    1.4581    5.6447 H   0  0  0  0  0
    0.5904    2.2652    7.0246 H   0  0  0  0  0
    2.4013   -0.1925    7.1007 H   0  0  0  0  0
    2.7728    1.4235    7.6834 H   0  0  0  0  0
    0.5550   -1.4857    6.3433 H   0  0  0  0  0
   -0.9397   -2.9072    3.2308 H   0  0  0  0  0
    2.0762   -2.8029    5.1774 H   0  0  0  0  0
    3.1036   -4.7885    6.2163 H   0  0  0  0  0
   -0.3775   -7.1215    5.1807 H   0  0  0  0  0
   -1.4199   -5.1244    4.1992 H   0  0  0  0  0
    1.3705   -8.1006    6.5416 H   0  0  0  0  0
    2.6620   -7.1150    7.2089 H   0  0  0  0  0
    3.8691   -7.1529    5.0211 H   0  0  0  0  0
    2.5420   -8.0580    4.2800 H   0  0  0  0  0
    2.9760   -9.8548    5.7939 H   0  0  0  0  0
    5.4414   -8.9025    4.4819 H   0  0  0  0  0
    4.1274   -9.7243    3.6536 H   0  0  0  0  0
    5.7757  -10.9414    5.9450 H   0  0  0  0  0
    4.4162  -12.5352    2.8150 H   0  0  0  0  0
    1.7269  -15.0741    4.9959 H   0  0  0  0  0
    2.3238  -13.9116    7.1018 H   0  0  0  0  0
    3.9650  -12.0676    7.0838 H   0  0  0  0  0
    6.0953  -10.9814    3.1612 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
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 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
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 22 30  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111320

>  <PubChem CID>
10182494

>  <Formula>
C22H30ClN3O3S

>  <Molecular Weight>
452.010000

>  <IUPAC Name>
(1R)-1-(3-chlorophenyl)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]ethanol

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)NS(=O)(=O)NC2=CC=C(C=C2)CCNCC(C3=CC(=CC=C3)Cl)O

>  <Isomeric SMILES>
C1CCC(CC1)NS(=O)(=O)NC2=CC=C(C=C2)CCNC[C@@H](C3=CC(=CC=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C22H30ClN3O3S/c23-19-6-4-5-18(15-19)22(27)16-24-14-13-17-9-11-21(12-10-17)26-30(28,29)25-20-7-2-1-3-8-20/h4-6,9-12,15,20,22,24-27H,1-3,7-8,13-14,16H2/t22-/m0/s1

>  <InChI Key>
BFKNOKSSNSNADR-QFIPXVFZSA-N

