
 CHEMBL534946

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.4707    0.7150    2.6868 C   0  0  0  0  0
    3.6204    0.2752    1.2249 C   0  0  0  0  0
    2.2778   -0.1677    0.6538 C   0  0  0  0  0
    1.1853    0.7188    0.5862 C   0  0  0  0  0
   -0.0421    0.2925    0.0520 C   0  0  0  0  0
   -1.1407    1.1656   -0.0040 C   0  0  0  0  0
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   -2.4847   -0.5739   -1.0273 C   0  0  0  0  0
   -1.3995   -1.4522   -0.9772 C   0  0  0  0  0
   -0.1760   -1.0293   -0.4347 C   0  0  0  0  0
    0.9127   -1.9066   -0.3677 C   0  0  0  0  0
    2.1248   -1.4825    0.1784 C   0  0  0  0  0
    4.2462    1.3569    0.4291 N   0  0  0  0  0
    4.4251    1.0563   -1.0117 C   0  0  0  0  0
    5.2556   -0.2350   -1.2630 C   0  0  0  0  0
    5.3818   -0.5086   -2.7681 C   0  0  0  0  0
    6.0221    0.6764   -3.4973 C   0  0  0  0  0
    5.2006    1.9482   -3.2510 C   0  0  0  0  0
    5.0837    2.2701   -1.7388 C   0  0  0  0  0
    6.3801    2.6245   -1.1193 N   0  0  0  0  0
    7.1728    4.0310   -1.8692 S   0  0  0  0  0
    6.0610    5.0531   -2.1570 O   0  0  0  0  0
    7.9178    4.7119   -0.7120 O   0  0  0  0  0
    8.2662    3.7376   -3.2690 C   0  0  0  0  0
    7.9936    4.3093   -4.5175 C   0  0  0  0  0
    8.8496    4.0804   -5.6004 C   0  0  0  0  0
    9.9941    3.2744   -5.4480 C   0  0  0  0  0
   10.2600    2.7018   -4.1887 C   0  0  0  0  0
    9.4003    2.9334   -3.1090 C   0  0  0  0  0
   10.8694    3.0444   -6.5540 N   0  0  0  0  0
   11.8420    2.3627   -6.4245 O   0  0  0  0  0
   10.6157    3.5849   -7.7274 O   0  0  0  0  0
   -1.5041   -3.5343    1.9657 Cl  0  0  0  0  0
    4.4642    0.9838    3.1042 H   0  0  0  0  0
    3.0480   -0.1148    3.2935 H   0  0  0  0  0
    2.8041    1.5981    2.7785 H   0  0  0  0  0
    4.3194   -0.5869    1.2538 H   0  0  0  0  0
    1.2886    1.7332    0.9513 H   0  0  0  0  0
   -1.0579    2.1793    0.3685 H   0  0  0  0  0
   -3.2025    1.4041   -0.5789 H   0  0  0  0  0
   -3.4276   -0.9053   -1.4432 H   0  0  0  0  0
   -1.5144   -2.4606   -1.3571 H   0  0  0  0  0
    0.8239   -2.9223   -0.7350 H   0  0  0  0  0
    2.9494   -2.1815    0.2232 H   0  0  0  0  0
    3.6665    2.2253    0.5164 H   0  0  0  0  0
    3.4214    0.9067   -1.4714 H   0  0  0  0  0
    4.7653   -1.1216   -0.8219 H   0  0  0  0  0
    6.2615   -0.1557   -0.8033 H   0  0  0  0  0
    5.9884   -1.4244   -2.9344 H   0  0  0  0  0
    4.3665   -0.6872   -3.1873 H   0  0  0  0  0
    7.0669    0.8171   -3.1503 H   0  0  0  0  0
    6.0552    0.4625   -4.5870 H   0  0  0  0  0
    5.6375    2.7975   -3.8109 H   0  0  0  0  0
    4.1778    1.7925   -3.6607 H   0  0  0  0  0
    4.4043    3.1435   -1.6267 H   0  0  0  0  0
    7.0660    1.8406   -1.1374 H   0  0  0  0  0
    7.1190    4.9324   -4.6526 H   0  0  0  0  0
    8.6191    4.5334   -6.5560 H   0  0  0  0  0
   11.1322    2.0776   -4.0410 H   0  0  0  0  0
    9.6182    2.4875   -2.1471 H   0  0  0  0  0
   -1.1160   -4.0089    0.7343 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5 10  1  0  0  0
  5  6  2  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  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
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 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 33 61  1  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL534946

>  <PubChem CID>
11849433

>  <Formula>
C24H28ClN3O4S

>  <Molecular Weight>
490.015000

>  <IUPAC Name>
N-[(1R,2R)-2-(1-naphthalen-2-ylethylamino)cyclohexyl]-4-nitrobenzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC2=CC=CC=C2C=C1)NC3CCCCC3NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl

>  <Isomeric SMILES>
CC(C1=CC2=CC=CC=C2C=C1)N[C@@H]3CCCC[C@H]3NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl

>  <InChI Std. ID>
InChI=1S/C24H27N3O4S.ClH/c1-17(19-11-10-18-6-2-3-7-20(18)16-19)25-23-8-4-5-9-24(23)26-32(30,31)22-14-12-21(13-15-22)27(28)29;/h2-3,6-7,10-17,23-26H,4-5,8-9H2,1H3;1H/t17?,23-,24-;/m1./s1

>  <InChI Key>
PFLLDFIDMJPGSF-NSCKWKRSSA-N

