
 AC1NDBVX

 59 61  0  0  0  0  0  0  0  0999 V2000
    4.2642    0.1091   -0.9520 C   0  0  0  0  0
    4.4961   -1.3769   -0.9313 C   0  0  0  0  0
    5.6811   -1.8549   -1.5227 C   0  0  0  0  0
    6.0002   -3.2123   -1.5092 C   0  0  0  0  0
    5.1380   -4.1179   -0.9054 C   0  0  0  0  0
    3.9658   -3.6612   -0.3041 C   0  0  0  0  0
    3.6340   -2.2902   -0.2904 C   0  0  0  0  0
    2.3880   -1.8793    0.4668 C   0  0  0  0  0
    1.1507   -2.2026   -0.2623 N   0  0  0  0  0
    0.4923   -1.1016   -0.9801 C   0  0  0  0  0
    0.8810   -0.9676   -2.4636 C   0  0  0  0  0
    0.4409   -2.1912   -3.2833 C   0  0  0  0  0
    0.1796   -1.9076   -4.7673 C   0  0  0  0  0
    0.9059   -0.6860   -5.3313 C   0  0  0  0  0
    0.7018    0.5754   -4.4826 C   0  0  0  0  0
    0.2575    0.3068   -3.0443 C   0  0  0  0  0
    2.3808   -0.9020   -5.6024 C   0  0  0  0  0
    3.0590   -0.2282   -6.3634 O   0  0  0  0  0
    2.9550   -1.8713   -4.8747 O   0  0  0  0  0
    0.2725   -3.1590    0.2942 C   0  0  0  0  0
   -0.3888   -2.9990    1.8256 S   0  0  0  0  0
    0.0978   -4.1937   -0.6134 N   0  0  0  0  0
   -0.8629   -5.2192   -0.6914 C   0  0  0  0  0
   -0.5369   -6.3472   -1.4597 C   0  0  0  0  0
   -1.4402   -7.4147   -1.6185 C   0  0  0  0  0
   -2.7034   -7.3171   -1.0205 C   0  0  0  0  0
   -3.0478   -6.1843   -0.2830 C   0  0  0  0  0
   -2.1320   -5.1405   -0.1209 C   0  0  0  0  0
   -3.8818   -8.5697   -1.1792 Cl  0  0  0  0  0
   -1.0324   -8.6216   -2.4155 C   0  0  0  0  0
    4.8336    0.5869   -0.1488 H   0  0  0  0  0
    3.2101    0.3720   -0.8411 H   0  0  0  0  0
    4.5848    0.5295   -1.9116 H   0  0  0  0  0
    6.3767   -1.1587   -1.9881 H   0  0  0  0  0
    6.9272   -3.5583   -1.9589 H   0  0  0  0  0
    5.3857   -5.1758   -0.8829 H   0  0  0  0  0
    3.3157   -4.3822    0.1895 H   0  0  0  0  0
    2.3949   -0.8234    0.7529 H   0  0  0  0  0
    2.4110   -2.4256    1.4184 H   0  0  0  0  0
    0.7045   -0.1687   -0.4436 H   0  0  0  0  0
   -0.5960   -1.2378   -0.9173 H   0  0  0  0  0
    1.9701   -0.8772   -2.5359 H   0  0  0  0  0
   -0.4777   -2.6230   -2.8673 H   0  0  0  0  0
    1.2065   -2.9711   -3.1907 H   0  0  0  0  0
    0.4135   -2.8047   -5.3531 H   0  0  0  0  0
   -0.9000   -1.7432   -4.8913 H   0  0  0  0  0
    0.4766   -0.5031   -6.3276 H   0  0  0  0  0
    1.6168    1.1800   -4.4637 H   0  0  0  0  0
   -0.0606    1.2083   -4.9562 H   0  0  0  0  0
    0.5153    1.1773   -2.4282 H   0  0  0  0  0
   -0.8372    0.2234   -3.0153 H   0  0  0  0  0
    3.9045   -1.8279   -5.1136 H   0  0  0  0  0
    0.8689   -4.2499   -1.2695 H   0  0  0  0  0
    0.4450   -6.4134   -1.9250 H   0  0  0  0  0
   -4.0347   -6.0985    0.1652 H   0  0  0  0  0
   -2.4613   -4.2603    0.4199 H   0  0  0  0  0
   -0.0033   -8.5338   -2.7798 H   0  0  0  0  0
   -1.6824   -8.7411   -3.2882 H   0  0  0  0  0
   -1.0818   -9.5227   -1.7952 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 53  1  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 30  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
AC1NDBVX

>  <PubChem CID>
4547698

>  <Formula>
C24H29ClN2O2S

>  <Molecular Weight>
445.018000

>  <IUPAC Name>
4-[[(4-chloro-3-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1CN(CC2CCC(CC2)C(=O)O)C(=S)NC3=CC(=C(C=C3)Cl)C

>  <Isomeric SMILES>
CC1=CC=CC=C1CN(CC2CCC(CC2)C(=O)O)C(=S)NC3=CC(=C(C=C3)Cl)C

>  <InChI Std. ID>
InChI=1S/C24H29ClN2O2S/c1-16-5-3-4-6-20(16)15-27(14-18-7-9-19(10-8-18)23(28)29)24(30)26-21-11-12-22(25)17(2)13-21/h3-6,11-13,18-19H,7-10,14-15H2,1-2H3,(H,26,30)(H,28,29)

>  <InChI Key>
FZGLHZIPDFVDKB-UHFFFAOYSA-N

