
 CHEMBL555579

 62 64  0  0  0  0  0  0  0  0999 V2000
    6.2683    8.2925    2.7641 C   0  0  0  0  0
    5.7795    7.2929    1.6978 C   0  0  0  0  0
    6.8862    7.0029    0.6803 C   0  0  0  0  0
    6.6929    7.4735   -0.6338 C   0  0  0  0  0
    7.6649    7.2928   -1.6142 C   0  0  0  0  0
    8.8555    6.6433   -1.3130 C   0  0  0  0  0
    9.0855    6.1507   -0.0224 C   0  0  0  0  0
   10.2940    5.4977    0.2638 C   0  0  0  0  0
   10.5378    4.9965    1.5405 C   0  0  0  0  0
    9.5758    5.1313    2.5389 C   0  0  0  0  0
    8.3660    5.7789    2.2746 C   0  0  0  0  0
    8.1001    6.3136    0.9928 C   0  0  0  0  0
    5.2437    6.0643    2.3166 N   0  0  0  0  0
    4.4794    5.2562    1.3466 C   0  0  0  0  0
    3.8817    3.9634    1.9803 C   0  0  0  0  0
    2.8057    4.3335    3.0430 C   0  0  0  0  0
    2.0748    3.2063    3.7492 C   0  0  0  0  0
    2.4037    1.8453    3.5848 C   0  0  0  0  0
    1.6798    0.8596    4.2675 C   0  0  0  0  0
    0.6278    1.2169    5.1144 C   0  0  0  0  0
    0.2967    2.5610    5.2851 C   0  0  0  0  0
    1.0162    3.5503    4.6108 C   0  0  0  0  0
    3.2353    3.1315    0.9496 N   0  0  0  0  0
    4.3407    2.4449   -0.2677 S   0  0  0  0  0
    3.4672    1.3904   -0.9648 O   0  0  0  0  0
    4.4357    3.4915   -1.3885 O   0  0  0  0  0
    5.9465    1.7216    0.1262 C   0  0  0  0  0
    6.1589    0.3446   -0.0497 C   0  0  0  0  0
    7.4175   -0.2135    0.2064 C   0  0  0  0  0
    8.4676    0.6011    0.6399 C   0  0  0  0  0
    8.2605    1.9702    0.8191 C   0  0  0  0  0
    7.0062    2.5310    0.5620 C   0  0  0  0  0
    7.6820   -1.9311   -0.0299 Cl  0  0  0  0  0
   -3.7261   -0.0944    1.9656 Cl  0  0  0  0  0
    6.6078    9.2280    2.2706 H   0  0  0  0  0
    5.4349    8.5533    3.4504 H   0  0  0  0  0
    7.1032    7.9115    3.3789 H   0  0  0  0  0
    4.9383    7.8244    1.1941 H   0  0  0  0  0
    5.7831    7.9965   -0.9001 H   0  0  0  0  0
    7.4954    7.6690   -2.6150 H   0  0  0  0  0
    9.6013    6.5213   -2.0900 H   0  0  0  0  0
   11.0505    5.3774   -0.5042 H   0  0  0  0  0
   11.4721    4.4945    1.7542 H   0  0  0  0  0
    9.7670    4.7295    3.5258 H   0  0  0  0  0
    7.6510    5.8456    3.0778 H   0  0  0  0  0
    4.5935    6.3733    3.0709 H   0  0  0  0  0
    3.6554    5.8587    0.9016 H   0  0  0  0  0
    5.1582    4.9782    0.5221 H   0  0  0  0  0
    4.6964    3.3797    2.4627 H   0  0  0  0  0
    3.2482    4.9481    3.8509 H   0  0  0  0  0
    2.0341    4.9457    2.5246 H   0  0  0  0  0
    3.2151    1.5364    2.9423 H   0  0  0  0  0
    1.9369   -0.1839    4.1407 H   0  0  0  0  0
    0.0693    0.4527    5.6384 H   0  0  0  0  0
   -0.5191    2.8387    5.9416 H   0  0  0  0  0
    0.7454    4.5900    4.7531 H   0  0  0  0  0
    2.4870    3.6731    0.4578 H   0  0  0  0  0
    5.3550   -0.2918   -0.3952 H   0  0  0  0  0
    9.4442    0.1751    0.8336 H   0  0  0  0  0
    9.0753    2.5973    1.1496 H   0  0  0  0  0
    6.8707    3.5914    0.6934 H   0  0  0  0  0
   -2.4545    0.3865    2.1753 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555579

>  <PubChem CID>
45260466

>  <Formula>
C27H28Cl2N2O2S

>  <Molecular Weight>
515.493000

>  <IUPAC Name>
3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC(CC3=CC=CC=C3)NS(=O)(=O)C4=CC(=CC=C4)Cl.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC(CC3=CC=CC=C3)NS(=O)(=O)C4=CC(=CC=C4)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H27ClN2O2S.ClH/c1-20(26-16-7-12-22-11-5-6-15-27(22)26)29-19-24(17-21-9-3-2-4-10-21)30-33(31,32)25-14-8-13-23(28)18-25;/h2-16,18,20,24,29-30H,17,19H2,1H3;1H

>  <InChI Key>
UCCGUMIRSFQDMA-UHFFFAOYSA-N

