
 CHEMBL3604033

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.5842   -1.8088   -2.4512 C   0  0  0  0  0
    4.8810   -1.1270   -1.2937 C   0  0  0  0  0
    5.3500    0.2164   -1.2019 O   0  0  0  0  0
    4.6226    1.0221   -0.2588 C   0  0  0  0  0
    4.8747    0.5577    1.1802 C   0  0  0  0  0
    4.1935    1.4619    2.1578 C   0  0  0  0  0
    3.0018    1.7111    2.1897 O   0  0  0  0  0
    5.0379    2.0043    3.0531 O   0  0  0  0  0
    5.0771    2.4622   -0.4504 C   0  0  0  0  0
    4.1408    3.4861   -0.6354 C   0  0  0  0  0
    4.5463    4.8270   -0.6548 C   0  0  0  0  0
    5.8936    5.1889   -0.5182 C   0  0  0  0  0
    6.8214    4.1577   -0.3386 C   0  0  0  0  0
    6.4257    2.8148   -0.3251 C   0  0  0  0  0
    6.2134    6.5472   -0.4077 N   0  0  0  0  0
    7.5918    6.9742   -0.5891 C   0  0  0  0  0
    7.6880    8.4726   -0.4078 C   0  0  0  0  0
    7.4240    9.0512    0.8455 C   0  0  0  0  0
    7.5419   10.4320    1.0356 C   0  0  0  0  0
    7.9241   11.2497   -0.0324 C   0  0  0  0  0
    8.1802   10.6827   -1.2843 C   0  0  0  0  0
    8.0618    9.3029   -1.4720 C   0  0  0  0  0
    8.1023   12.9611    0.1258 Cl  0  0  0  0  0
    7.2101   11.0596    2.6108 Cl  0  0  0  0  0
    5.3127   -2.8674   -2.5004 H   0  0  0  0  0
    6.6712   -1.7264   -2.3483 H   0  0  0  0  0
    5.3143   -1.3327   -3.3993 H   0  0  0  0  0
    5.1190   -1.6656   -0.3715 H   0  0  0  0  0
    3.7975   -1.1440   -1.4532 H   0  0  0  0  0
    3.5535    0.9536   -0.5003 H   0  0  0  0  0
    5.9494    0.5079    1.3936 H   0  0  0  0  0
    4.4907   -0.4535    1.3516 H   0  0  0  0  0
    4.4835    2.6225    3.5736 H   0  0  0  0  0
    3.0804    3.2569   -0.7207 H   0  0  0  0  0
    3.7841    5.5966   -0.7534 H   0  0  0  0  0
    7.8741    4.3667   -0.1802 H   0  0  0  0  0
    7.1782    2.0434   -0.1746 H   0  0  0  0  0
    5.5483    7.1360   -0.9027 H   0  0  0  0  0
    7.9461    6.6905   -1.5875 H   0  0  0  0  0
    8.2571    6.5121    0.1500 H   0  0  0  0  0
    7.1247    8.4122    1.6755 H   0  0  0  0  0
    8.4779   11.3118   -2.1202 H   0  0  0  0  0
    8.2702    8.8821   -2.4541 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3604033

>  <PubChem CID>
58172979

>  <Formula>
C18H19Cl2NO3

>  <Molecular Weight>
368.254000

>  <IUPAC Name>
3-[4-[(3,4-dichlorophenyl)methylamino]phenyl]-3-ethoxypropanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(CC(=O)O)C1=CC=C(C=C1)NCC2=CC(=C(C=C2)Cl)Cl

>  <Isomeric SMILES>
CCOC(CC(=O)O)C1=CC=C(C=C1)NCC2=CC(=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H19Cl2NO3/c1-2-24-17(10-18(22)23)13-4-6-14(7-5-13)21-11-12-3-8-15(19)16(20)9-12/h3-9,17,21H,2,10-11H2,1H3,(H,22,23)

>  <InChI Key>
BQXKJTSSEKLJKB-UHFFFAOYSA-N

