
 CHEMBL543812

 58 59  0  0  0  0  0  0  0  0999 V2000
    5.2354   -0.6097   -2.8057 C   0  0  0  0  0
    4.5845   -0.2055   -1.4774 C   0  0  0  0  0
    4.8834   -1.2498   -0.4126 C   0  0  0  0  0
    3.8335   -1.9773    0.1781 C   0  0  0  0  0
    4.1036   -2.9322    1.1636 C   0  0  0  0  0
    5.4194   -3.1690    1.5686 C   0  0  0  0  0
    6.4687   -2.4504    0.9905 C   0  0  0  0  0
    6.2055   -1.4935    0.0051 C   0  0  0  0  0
    5.0595    1.1306   -1.0587 N   0  0  0  0  0
    4.3040    1.6194    0.1054 C   0  0  0  0  0
    4.7785    3.0105    0.5950 C   0  0  0  0  0
    4.0123    3.4297    1.8913 C   0  0  0  0  0
    2.4933    3.4810    1.7999 C   0  0  0  0  0
    1.7202    2.3026    1.7307 C   0  0  0  0  0
    0.3264    2.3717    1.6519 C   0  0  0  0  0
   -0.3151    3.6108    1.6610 C   0  0  0  0  0
    0.4356    4.7843    1.7567 C   0  0  0  0  0
    1.8310    4.7229    1.8286 C   0  0  0  0  0
    6.2359    2.9462    0.8428 N   0  0  0  0  0
    7.0324    4.4567    1.3636 S   0  0  0  0  0
    6.6297    4.7069    2.8249 O   0  0  0  0  0
    8.4697    3.9686    1.5989 O   0  0  0  0  0
    7.1769    5.9558    0.3733 C   0  0  0  0  0
    7.8150    7.0730    0.9281 C   0  0  0  0  0
    7.9807    8.2411    0.1810 C   0  0  0  0  0
    7.5109    8.3131   -1.1413 C   0  0  0  0  0
    6.8653    7.1873   -1.6967 C   0  0  0  0  0
    6.7016    6.0157   -0.9421 C   0  0  0  0  0
    7.6930    9.5074   -1.9065 N   0  0  0  0  0
    7.3014    9.5692   -3.0313 O   0  0  0  0  0
    8.3042   10.5467   -1.3805 O   0  0  0  0  0
   -0.9376   -1.6121   -4.2957 Cl  0  0  0  0  0
    4.9761    0.1261   -3.5960 H   0  0  0  0  0
    4.8584   -1.6058   -3.1241 H   0  0  0  0  0
    6.3407   -0.6547   -2.7155 H   0  0  0  0  0
    3.4866   -0.1618   -1.6671 H   0  0  0  0  0
    2.8079   -1.8040   -0.1230 H   0  0  0  0  0
    3.2919   -3.4887    1.6146 H   0  0  0  0  0
    5.6258   -3.9085    2.3319 H   0  0  0  0  0
    7.4873   -2.6338    1.3075 H   0  0  0  0  0
    7.0283   -0.9410   -0.4298 H   0  0  0  0  0
    4.9066    1.8076   -1.8433 H   0  0  0  0  0
    4.4278    0.9079    0.9511 H   0  0  0  0  0
    3.2376    1.6795   -0.1896 H   0  0  0  0  0
    4.5732    3.7526   -0.2074 H   0  0  0  0  0
    4.3549    4.4488    2.1491 H   0  0  0  0  0
    4.2876    2.7619    2.7371 H   0  0  0  0  0
    2.1890    1.3284    1.7457 H   0  0  0  0  0
   -0.2572    1.4618    1.5886 H   0  0  0  0  0
   -1.3947    3.6612    1.6022 H   0  0  0  0  0
   -0.0644    5.7437    1.7752 H   0  0  0  0  0
    2.3952    5.6439    1.9029 H   0  0  0  0  0
    6.7352    2.6488   -0.0260 H   0  0  0  0  0
    8.1925    7.0332    1.9418 H   0  0  0  0  0
    8.4829    9.0872    0.6338 H   0  0  0  0  0
    6.4957    7.2140   -2.7139 H   0  0  0  0  0
    6.2151    5.1576   -1.3860 H   0  0  0  0  0
   -0.6118   -0.2953   -4.5237 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 32 58  1  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL543812

>  <PubChem CID>
45260501

>  <Formula>
C23H26ClN3O4S

>  <Molecular Weight>
475.988000

>  <IUPAC Name>
4-nitro-N-[1-phenyl-3-(1-phenylethylamino)propan-2-yl]benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NCC(CC2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-].Cl

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)NCC(CC2=CC=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-].Cl

>  <InChI Std. ID>
InChI=1S/C23H25N3O4S.ClH/c1-18(20-10-6-3-7-11-20)24-17-21(16-19-8-4-2-5-9-19)25-31(29,30)23-14-12-22(13-15-23)26(27)28;/h2-15,18,21,24-25H,16-17H2,1H3;1H

>  <InChI Key>
RXPYOMVGEFCSPV-UHFFFAOYSA-N

