
 CHEMBL3297875

 48 50  0  0  0  0  0  0  0  0999 V2000
    8.7498   -2.0026    7.7324 C   0  0  0  0  0
    7.5774   -1.2368    7.9804 O   0  0  0  0  0
    7.0628   -0.5328    6.9288 C   0  0  0  0  0
    7.6384   -0.4026    5.6667 C   0  0  0  0  0
    6.9959    0.3497    4.6640 C   0  0  0  0  0
    7.5527    0.4965    3.3862 C   0  0  0  0  0
    6.8924    1.2424    2.4044 C   0  0  0  0  0
    5.6834    1.8215    2.7751 C   0  0  0  0  0
    5.1169    1.7038    3.9948 N   0  0  0  0  0
    5.7637    0.9831    4.9225 C   0  0  0  0  0
    5.2140    0.8489    6.1877 C   0  0  0  0  0
    5.8506    0.1035    7.1856 C   0  0  0  0  0
    4.7443    2.7799    1.6977 Cl  0  0  0  0  0
    7.5210    1.4113    1.0456 C   0  0  0  0  0
    8.4046    2.6536    0.9787 C   0  0  0  0  0
    9.1311    2.9468   -0.3285 C   0  0  0  0  0
    9.8205    3.9640   -0.4017 O   0  0  0  0  0
    8.9710    2.0322   -1.3504 N   0  0  0  0  0
    9.5137    2.0555   -2.6300 C   0  0  0  0  0
    9.1908    1.1041   -3.5411 C   0  0  0  0  0
    9.7101    1.1383   -4.9634 C   0  0  0  0  0
   10.2793    2.4912   -5.3797 C   0  0  0  0  0
   11.2137    3.0147   -4.3061 C   0  0  0  0  0
   10.4781    3.1786   -2.9756 C   0  0  0  0  0
    8.3011   -0.0648   -3.3001 C   0  0  0  0  0
    8.0771   -0.9576   -4.0983 O   0  0  0  0  0
    7.7151   -0.0943   -2.0869 O   0  0  0  0  0
    8.9932   -2.5490    8.6487 H   0  0  0  0  0
    9.5995   -1.3544    7.4945 H   0  0  0  0  0
    8.5810   -2.7399    6.9402 H   0  0  0  0  0
    8.5884   -0.8746    5.4368 H   0  0  0  0  0
    8.5089    0.0293    3.1569 H   0  0  0  0  0
    4.2665    1.3355    6.4069 H   0  0  0  0  0
    5.3912    0.0186    8.1677 H   0  0  0  0  0
    6.7436    1.4415    0.2728 H   0  0  0  0  0
    8.1164    0.5162    0.8227 H   0  0  0  0  0
    9.1792    2.5876    1.7542 H   0  0  0  0  0
    7.8010    3.5424    1.2032 H   0  0  0  0  0
    8.3334    1.2545   -1.1967 H   0  0  0  0  0
   10.4869    0.3695   -5.0680 H   0  0  0  0  0
    8.9093    0.8850   -5.6695 H   0  0  0  0  0
   10.8129    2.3918   -6.3313 H   0  0  0  0  0
    9.4628    3.2058   -5.5428 H   0  0  0  0  0
   11.6420    3.9762   -4.6116 H   0  0  0  0  0
   12.0535    2.3195   -4.1796 H   0  0  0  0  0
    9.9169    4.1216   -3.0022 H   0  0  0  0  0
   11.2494    3.2658   -2.2014 H   0  0  0  0  0
    7.1717   -0.9122   -2.1463 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3297875

>  <PubChem CID>
90645406

>  <Formula>
C20H21ClN2O4

>  <Molecular Weight>
388.848000

>  <IUPAC Name>
2-[3-(2-chloro-6-methoxyquinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=CC(=C(N=C2C=C1)Cl)CCC(=O)NC3=C(CCCC3)C(=O)O

>  <Isomeric SMILES>
COC1=CC2=CC(=C(N=C2C=C1)Cl)CCC(=O)NC3=C(CCCC3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H21ClN2O4/c1-27-14-7-8-16-13(11-14)10-12(19(21)23-16)6-9-18(24)22-17-5-3-2-4-15(17)20(25)26/h7-8,10-11H,2-6,9H2,1H3,(H,22,24)(H,25,26)

>  <InChI Key>
MOFGSOLZYBVGDG-UHFFFAOYSA-N

