
 4-[((4-methoxybenzyl){[(2-methoxyphenyl)amino]carbonothioyl}amino)methyl]cyclohexanecarboxylic acid

 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.0614    6.1123   -0.4734 C   0  0  0  0  0
    0.1203    6.7019   -1.0016 O   0  0  0  0  0
    1.2941    6.0708   -0.6959 C   0  0  0  0  0
    2.4350    6.8614   -0.8107 C   0  0  0  0  0
    3.6945    6.3428   -0.4992 C   0  0  0  0  0
    3.8432    5.0124   -0.0851 C   0  0  0  0  0
    2.6897    4.2177    0.0044 C   0  0  0  0  0
    1.4261    4.7396   -0.3048 C   0  0  0  0  0
    5.1867    4.4531    0.3471 C   0  0  0  0  0
    6.2744    4.7240   -0.6150 N   0  0  0  0  0
    6.7029    3.5817   -1.4508 C   0  0  0  0  0
    5.6404    3.0643   -2.4449 C   0  0  0  0  0
    5.3618    4.0429   -3.5932 C   0  0  0  0  0
    6.4800    4.1075   -4.6387 C   0  0  0  0  0
    6.9736    2.7414   -5.1320 C   0  0  0  0  0
    7.2040    1.7497   -3.9901 C   0  0  0  0  0
    6.0320    1.6890   -3.0123 C   0  0  0  0  0
    6.1185    2.1113   -6.2141 C   0  0  0  0  0
    6.5158    1.3093   -7.0454 O   0  0  0  0  0
    4.8180    2.4398   -6.1716 O   0  0  0  0  0
    7.1122    5.8690   -0.5044 C   0  0  0  0  0
    7.2586    6.8104    0.8833 S   0  0  0  0  0
    7.6537    6.1941   -1.7457 N   0  0  0  0  0
    8.6634    7.1262   -2.0762 C   0  0  0  0  0
    8.4394    7.8967   -3.2278 C   0  0  0  0  0
    9.3729    8.8424   -3.6485 C   0  0  0  0  0
   10.5571    9.0058   -2.9385 C   0  0  0  0  0
   10.8166    8.2112   -1.8202 C   0  0  0  0  0
    9.8797    7.2640   -1.3809 C   0  0  0  0  0
   10.1693    6.3605   -0.3895 O   0  0  0  0  0
   10.9775    6.8612    0.6718 C   0  0  0  0  0
   -1.8808    6.8241   -0.6141 H   0  0  0  0  0
   -0.9698    5.9206    0.6015 H   0  0  0  0  0
   -1.3157    5.1972   -1.0171 H   0  0  0  0  0
    2.3439    7.9002   -1.1187 H   0  0  0  0  0
    4.5513    7.0059   -0.5686 H   0  0  0  0  0
    2.7615    3.1808    0.3259 H   0  0  0  0  0
    0.5656    4.0833   -0.2298 H   0  0  0  0  0
    5.1139    3.3662    0.4775 H   0  0  0  0  0
    5.4193    4.8516    1.3383 H   0  0  0  0  0
    6.9645    2.7812   -0.7459 H   0  0  0  0  0
    7.6373    3.8156   -1.9696 H   0  0  0  0  0
    4.7015    2.9195   -1.8987 H   0  0  0  0  0
    5.1656    5.0480   -3.2045 H   0  0  0  0  0
    4.4301    3.7387   -4.0845 H   0  0  0  0  0
    6.1452    4.7197   -5.4850 H   0  0  0  0  0
    7.3363    4.6362   -4.2039 H   0  0  0  0  0
    7.9380    2.9225   -5.6280 H   0  0  0  0  0
    7.3885    0.7438   -4.3873 H   0  0  0  0  0
    8.1130    2.0355   -3.4469 H   0  0  0  0  0
    5.1632    1.2562   -3.5247 H   0  0  0  0  0
    6.2768    1.0007   -2.1943 H   0  0  0  0  0
    4.4170    1.9211   -6.9005 H   0  0  0  0  0
    6.9788    6.0248   -2.4781 H   0  0  0  0  0
    7.5177    7.7883   -3.7943 H   0  0  0  0  0
    9.1763    9.4472   -4.5301 H   0  0  0  0  0
   11.2930    9.7344   -3.2693 H   0  0  0  0  0
   11.7776    8.3212   -1.3274 H   0  0  0  0  0
   10.6688    7.8649    0.9855 H   0  0  0  0  0
   12.0342    6.8502    0.3878 H   0  0  0  0  0
   10.8570    6.1916    1.5288 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  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 51  1  0  0  0
 17 52  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 53  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
4-[((4-methoxybenzyl){[(2-methoxyphenyl)amino]carbonothioyl}amino)methyl]cyclohexanecarboxylic acid

>  <PubChem CID>
16189605

>  <Formula>
C24H30N2O4S

>  <Molecular Weight>
442.574000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2CCC(CC2)C(=O)O)C(=S)NC3=CC=CC=C3OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2CCC(CC2)C(=O)O)C(=S)NC3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C24H30N2O4S/c1-29-20-13-9-18(10-14-20)16-26(15-17-7-11-19(12-8-17)23(27)28)24(31)25-21-5-3-4-6-22(21)30-2/h3-6,9-10,13-14,17,19H,7-8,11-12,15-16H2,1-2H3,(H,25,31)(H,27,28)

>  <InChI Key>
GWTFPMQVFXBOOD-UHFFFAOYSA-N

