
 CHEMBL537870

 58 60  0  0  0  0  0  0  0  0999 V2000
    9.1711    0.5941   -4.1420 C   0  0  0  0  0
    9.9250   -0.4980   -3.3517 C   0  0  0  0  0
   11.3775   -0.0817   -3.0861 C   0  0  0  0  0
   12.3878   -0.8326   -3.7249 C   0  0  0  0  0
   13.7327   -0.5051   -3.5836 C   0  0  0  0  0
   14.1136    0.5837   -2.8117 C   0  0  0  0  0
   13.1483    1.3527   -2.1514 C   0  0  0  0  0
   13.5539    2.4524   -1.3799 C   0  0  0  0  0
   12.6100    3.2270   -0.7104 C   0  0  0  0  0
   11.2569    2.9059   -0.7919 C   0  0  0  0  0
   10.8310    1.8151   -1.5573 C   0  0  0  0  0
   11.7652    1.0247   -2.2647 C   0  0  0  0  0
    9.2423   -0.9115   -2.1041 N   0  0  0  0  0
    7.8473   -1.4181   -2.2615 C   0  0  0  0  0
    7.7171   -2.5939   -3.2784 C   0  0  0  0  0
    8.4272   -3.8535   -2.7691 C   0  0  0  0  0
    7.8258   -4.2843   -1.4238 C   0  0  0  0  0
    7.9462   -3.1597   -0.3821 C   0  0  0  0  0
    7.2572   -1.8558   -0.8799 C   0  0  0  0  0
    5.8038   -2.0415   -0.9738 N   0  0  0  0  0
    5.0141   -2.2172    0.1300 C   0  0  0  0  0
    5.5207   -2.1943    1.2440 O   0  0  0  0  0
    3.5240   -2.3882    0.0215 C   0  0  0  0  0
    2.8778   -2.6372   -1.2110 C   0  0  0  0  0
    1.4853   -2.7842   -1.2695 C   0  0  0  0  0
    0.7178   -2.6799   -0.1006 C   0  0  0  0  0
    1.3472   -2.4404    1.1219 C   0  0  0  0  0
    2.7359   -2.3016    1.1863 C   0  0  0  0  0
   -1.0330   -2.8488   -0.1440 Cl  0  0  0  0  0
    0.7239   -3.1018   -2.8241 Cl  0  0  0  0  0
   -2.3266    1.5015    0.9172 Cl  0  0  0  0  0
    8.1741    0.2372   -4.4656 H   0  0  0  0  0
    9.0278    1.5328   -3.5784 H   0  0  0  0  0
    9.7390    0.8362   -5.0651 H   0  0  0  0  0
    9.9690   -1.3735   -4.0280 H   0  0  0  0  0
   12.1320   -1.6801   -4.3488 H   0  0  0  0  0
   14.4856   -1.0978   -4.0878 H   0  0  0  0  0
   15.1659    0.8260   -2.7254 H   0  0  0  0  0
   14.6042    2.7111   -1.2991 H   0  0  0  0  0
   12.9315    4.0765   -0.1199 H   0  0  0  0  0
   10.5311    3.5082   -0.2608 H   0  0  0  0  0
    9.7767    1.5997   -1.5772 H   0  0  0  0  0
    9.8457   -1.6267   -1.6441 H   0  0  0  0  0
    7.2281   -0.5679   -2.6151 H   0  0  0  0  0
    6.6484   -2.8467   -3.4352 H   0  0  0  0  0
    8.0865   -2.3160   -4.2833 H   0  0  0  0  0
    8.2998   -4.6733   -3.5089 H   0  0  0  0  0
    9.5159   -3.6630   -2.6608 H   0  0  0  0  0
    6.7548   -4.5452   -1.5672 H   0  0  0  0  0
    8.3536   -5.1928   -1.0580 H   0  0  0  0  0
    7.5111   -3.5026    0.5779 H   0  0  0  0  0
    9.0201   -2.9765   -0.1810 H   0  0  0  0  0
    7.4414   -1.0286   -0.1588 H   0  0  0  0  0
    5.3632   -1.9698   -1.8965 H   0  0  0  0  0
    3.4311   -2.7333   -2.1309 H   0  0  0  0  0
    0.7589   -2.3590    2.0274 H   0  0  0  0  0
    3.1938   -2.1124    2.1489 H   0  0  0  0  0
   -1.2631    2.1505    1.5005 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 30  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
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537870

>  <PubChem CID>
45263436

>  <Formula>
C25H27Cl3N2O

>  <Molecular Weight>
477.854000

>  <IUPAC Name>
3,4-dichloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC(=C(C=C4)Cl)Cl.Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCCC[C@@H]3NC(=O)C4=CC(=C(C=C4)Cl)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C25H26Cl2N2O.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)28-23-11-4-5-12-24(23)29-25(30)18-13-14-21(26)22(27)15-18;/h2-3,6-10,13-16,23-24,28H,4-5,11-12H2,1H3,(H,29,30);1H/t16-,23+,24+;/m1./s1

>  <InChI Key>
PAFGZACCNDAGHX-ASKHSIQVSA-N

