
 CHEMBL536513

 61 63  0  0  0  0  0  0  0  0999 V2000
    8.2730    4.7241   -0.2260 C   0  0  0  0  0
    7.5485    3.3823   -0.3930 C   0  0  0  0  0
    6.1758    3.6478   -1.0299 C   0  0  0  0  0
    6.0449    3.6411   -2.4363 C   0  0  0  0  0
    4.8169    3.8845   -3.0477 C   0  0  0  0  0
    3.6887    4.1505   -2.2811 C   0  0  0  0  0
    3.7770    4.1958   -0.8853 C   0  0  0  0  0
    2.6313    4.4916   -0.1295 C   0  0  0  0  0
    2.7044    4.5670    1.2594 C   0  0  0  0  0
    3.9164    4.3513    1.9089 C   0  0  0  0  0
    5.0667    4.0474    1.1762 C   0  0  0  0  0
    5.0217    3.9550   -0.2380 C   0  0  0  0  0
    8.4098    2.4385   -1.1397 N   0  0  0  0  0
    7.8803    1.0637   -1.3453 C   0  0  0  0  0
    8.8757    0.2747   -2.2396 C   0  0  0  0  0
   10.2298    0.0911   -1.5347 C   0  0  0  0  0
   10.0485   -0.6109   -0.1826 C   0  0  0  0  0
    9.0526    0.1621    0.7000 C   0  0  0  0  0
    7.6782    0.2776   -0.0022 C   0  0  0  0  0
    7.1048   -1.0541   -0.2966 N   0  0  0  0  0
    6.8569   -2.1333    1.1060 S   0  0  0  0  0
    6.2816   -3.4047    0.4617 O   0  0  0  0  0
    8.2428   -2.6724    1.4949 O   0  0  0  0  0
    5.8444   -1.7276    2.5370 C   0  0  0  0  0
    4.4901   -1.4134    2.3752 C   0  0  0  0  0
    3.6885   -1.1432    3.4893 C   0  0  0  0  0
    4.2314   -1.1867    4.7882 C   0  0  0  0  0
    5.5959   -1.5056    4.9442 C   0  0  0  0  0
    6.3913   -1.7737    3.8260 C   0  0  0  0  0
    3.4110   -0.9161    5.9283 N   0  0  0  0  0
    3.8709   -0.9558    7.0282 O   0  0  0  0  0
    2.1375   -0.6180    5.7738 O   0  0  0  0  0
   -3.3444    0.8309   -3.1458 Cl  0  0  0  0  0
    9.2328    4.5795    0.3121 H   0  0  0  0  0
    7.6481    5.4315    0.3614 H   0  0  0  0  0
    8.4818    5.1832   -1.2168 H   0  0  0  0  0
    7.4368    2.9680    0.6209 H   0  0  0  0  0
    6.8923    3.4460   -3.0759 H   0  0  0  0  0
    4.7405    3.8686   -4.1265 H   0  0  0  0  0
    2.7446    4.3369   -2.7790 H   0  0  0  0  0
    1.6808    4.6718   -0.6175 H   0  0  0  0  0
    1.8183    4.8009    1.8361 H   0  0  0  0  0
    3.9688    4.4218    2.9870 H   0  0  0  0  0
    5.9735    3.9029    1.7381 H   0  0  0  0  0
    8.7058    2.8587   -2.0515 H   0  0  0  0  0
    6.9136    1.1228   -1.8881 H   0  0  0  0  0
    9.0317    0.8038   -3.2057 H   0  0  0  0  0
    8.4530   -0.7253   -2.4814 H   0  0  0  0  0
   10.9120   -0.5093   -2.1749 H   0  0  0  0  0
   10.7017    1.0836   -1.3675 H   0  0  0  0  0
   11.0284   -0.6890    0.3329 H   0  0  0  0  0
    9.6754   -1.6419   -0.3609 H   0  0  0  0  0
    9.4537    1.1783    0.9067 H   0  0  0  0  0
    8.9479   -0.3323    1.6855 H   0  0  0  0  0
    6.9664    0.8203    0.6529 H   0  0  0  0  0
    6.1881   -0.9497   -0.7931 H   0  0  0  0  0
    4.0554   -1.3884    1.3829 H   0  0  0  0  0
    2.6432   -0.9069    3.3394 H   0  0  0  0  0
    6.0395   -1.5528    5.9305 H   0  0  0  0  0
    7.4354   -2.0290    3.9667 H   0  0  0  0  0
   -3.1371   -0.5069   -2.9014 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  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  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
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 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
 18 54  1  0  0  0
 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>
CHEMBL536513

>  <PubChem CID>
45263426

>  <Formula>
C24H28ClN3O4S

>  <Molecular Weight>
490.015000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)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(21-10-6-8-18-7-2-3-9-22(18)21)25-23-11-4-5-12-24(23)26-32(30,31)20-15-13-19(14-16-20)27(28)29;/h2-3,6-10,13-17,23-26H,4-5,11-12H2,1H3;1H/t17?,23-,24-;/m1./s1

>  <InChI Key>
DNZVIDNXQOCUPS-NSCKWKRSSA-N

