
 CHEMBL3297797

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.4513   -0.1227    4.3008 C   0  0  0  0  0
    4.7681    0.0468    3.7794 O   0  0  0  0  0
    4.9305    1.1234    2.9456 C   0  0  0  0  0
    5.7850    1.0112    1.8338 C   0  0  0  0  0
    6.0040    2.1427    1.0109 C   0  0  0  0  0
    5.3918    3.3801    1.2987 C   0  0  0  0  0
    4.5487    3.4635    2.4140 C   0  0  0  0  0
    4.3284    2.3538    3.2319 C   0  0  0  0  0
    5.5170    4.6052    0.4899 C   0  0  0  0  0
    6.6829    5.1592    0.1219 C   0  0  0  0  0
    6.6743    6.4078   -0.6912 C   0  0  0  0  0
    5.6572    7.0780   -0.8082 O   0  0  0  0  0
    7.9022    6.6579   -1.2700 N   0  0  0  0  0
    8.2668    7.7170   -2.0905 C   0  0  0  0  0
    9.4937    7.7669   -2.6661 C   0  0  0  0  0
    9.9005    8.8875   -3.6010 C   0  0  0  0  0
    8.7271    9.7010   -4.1389 C   0  0  0  0  0
    7.7851   10.0708   -3.0091 C   0  0  0  0  0
    7.2450    8.8190   -2.3171 C   0  0  0  0  0
   10.5754    6.7566   -2.4953 C   0  0  0  0  0
   11.6776    6.8097   -3.0136 O   0  0  0  0  0
   10.2621    5.7216   -1.6921 O   0  0  0  0  0
    6.9990    1.9623   -0.4118 Cl  0  0  0  0  0
    6.4857   -0.1185    1.4800 O   0  0  0  0  0
    5.9122   -1.3818    1.7849 C   0  0  0  0  0
    3.3493   -1.1659    4.6152 H   0  0  0  0  0
    2.6822    0.0736    3.5450 H   0  0  0  0  0
    3.3031    0.5083    5.1824 H   0  0  0  0  0
    4.0630    4.4052    2.6677 H   0  0  0  0  0
    3.7000    2.4822    4.1088 H   0  0  0  0  0
    4.5760    5.0801    0.2138 H   0  0  0  0  0
    7.6386    4.7319    0.3962 H   0  0  0  0  0
    8.6281    5.9553   -1.1341 H   0  0  0  0  0
   10.5863    9.5539   -3.0616 H   0  0  0  0  0
   10.4500    8.4906   -4.4632 H   0  0  0  0  0
    9.0991   10.6058   -4.6327 H   0  0  0  0  0
    8.1874    9.1203   -4.8977 H   0  0  0  0  0
    6.9504   10.6691   -3.3922 H   0  0  0  0  0
    8.3147   10.6961   -2.2791 H   0  0  0  0  0
    6.4263    8.4122   -2.9244 H   0  0  0  0  0
    6.8232    9.1459   -1.3595 H   0  0  0  0  0
   11.0804    5.1779   -1.7212 H   0  0  0  0  0
    6.3344   -2.1118    1.0869 H   0  0  0  0  0
    4.8257   -1.3932    1.6486 H   0  0  0  0  0
    6.1967   -1.6957    2.7935 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 24  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
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 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
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 18 38  1  0  0  0
 18 39  1  0  0  0
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 19 41  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
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 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3297797

>  <PubChem CID>
90645412

>  <Formula>
C18H20ClNO5

>  <Molecular Weight>
365.810000

>  <IUPAC Name>
2-[[(E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C(=C(C=C1)C=CC(=O)NC2=C(CCCC2)C(=O)O)Cl)OC

>  <Isomeric SMILES>
COC1=C(C(=C(C=C1)/C=C/C(=O)NC2=C(CCCC2)C(=O)O)Cl)OC

>  <InChI Std. ID>
InChI=1S/C18H20ClNO5/c1-24-14-9-7-11(16(19)17(14)25-2)8-10-15(21)20-13-6-4-3-5-12(13)18(22)23/h7-10H,3-6H2,1-2H3,(H,20,21)(H,22,23)/b10-8+

>  <InChI Key>
NQANFDUULSLBMF-CSKARUKUSA-N

