
 CHEMBL245895

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.0765    7.0598   -1.2404 C   0  0  0  0  0
    4.2372    6.5288    0.1893 C   0  0  0  0  0
    2.9423    6.4268    0.9826 C   0  0  0  0  0
    1.7039    6.2377    0.3407 C   0  0  0  0  0
    0.5116    6.1711    1.0679 C   0  0  0  0  0
    0.5311    6.2778    2.4537 C   0  0  0  0  0
    1.7457    6.4380    3.1146 C   0  0  0  0  0
    2.9423    6.5039    2.3896 C   0  0  0  0  0
    4.3998    6.6787    3.3057 Cl  0  0  0  0  0
    4.8244    5.2130    0.1408 O   0  0  0  0  0
    6.1866    5.1995    0.0566 C   0  0  0  0  0
    6.8574    6.2144   -0.0183 O   0  0  0  0  0
    6.6251    3.9013    0.0628 N   0  0  0  0  0
    7.9654    3.4368    0.0698 C   0  0  0  0  0
    9.0429    4.3403    0.1057 C   0  0  0  0  0
   10.3696    3.9065    0.0775 C   0  0  0  0  0
   10.6507    2.5521    0.0309 C   0  0  0  0  0
    9.6002    1.6372    0.0177 C   0  0  0  0  0
    8.2432    2.0453    0.0294 C   0  0  0  0  0
    7.2170    0.9776   -0.0301 C   0  0  0  0  0
    7.2705    0.0113   -1.0524 C   0  0  0  0  0
    6.3627   -1.0507   -1.1041 C   0  0  0  0  0
    5.3627   -1.1762   -0.1355 C   0  0  0  0  0
    5.2922   -0.2158    0.8838 C   0  0  0  0  0
    6.2142    0.8388    0.9409 C   0  0  0  0  0
    4.3856   -2.3255   -0.1996 C   0  0  0  0  0
    2.7426   -1.7726   -0.7488 S   0  0  0  0  0
    1.8492   -3.3664   -0.7982 C   0  0  0  0  0
    2.3358   -4.3627   -1.8454 C   0  0  0  0  0
    2.0692   -3.9312   -3.2609 C   0  0  0  0  0
    1.5039   -2.9274   -3.6532 O   0  0  0  0  0
    2.5149   -4.8468   -4.1473 O   0  0  0  0  0
    5.0562    7.2382   -1.6957 H   0  0  0  0  0
    3.5212    8.0035   -1.2577 H   0  0  0  0  0
    3.5721    6.3343   -1.8876 H   0  0  0  0  0
    4.8919    7.2390    0.7112 H   0  0  0  0  0
    1.6429    6.1390   -0.7405 H   0  0  0  0  0
   -0.4328    6.0334    0.5465 H   0  0  0  0  0
   -0.3959    6.2279    3.0193 H   0  0  0  0  0
    1.7574    6.5097    4.1996 H   0  0  0  0  0
    5.8831    3.2165    0.0445 H   0  0  0  0  0
    8.8907    5.4131    0.1520 H   0  0  0  0  0
   11.1747    4.6352    0.0922 H   0  0  0  0  0
   11.6796    2.2067    0.0072 H   0  0  0  0  0
    9.8476    0.5760   -0.0032 H   0  0  0  0  0
    8.0360    0.0754   -1.8225 H   0  0  0  0  0
    6.4494   -1.7759   -1.9099 H   0  0  0  0  0
    4.5172   -0.2843    1.6439 H   0  0  0  0  0
    6.1489    1.5454    1.7676 H   0  0  0  0  0
    4.3128   -2.8021    0.7837 H   0  0  0  0  0
    4.7634   -3.0766   -0.9000 H   0  0  0  0  0
    0.7932   -3.1345   -0.9730 H   0  0  0  0  0
    1.9129   -3.8193    0.1975 H   0  0  0  0  0
    1.7899   -5.3025   -1.6953 H   0  0  0  0  0
    3.4009   -4.5765   -1.7301 H   0  0  0  0  0
    2.2719   -4.4652   -5.0169 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL245895

>  <PubChem CID>
44441086

>  <Formula>
C25H24ClNO4S

>  <Molecular Weight>
469.980000

>  <IUPAC Name>
3-[[4-[2-[1-(2-chlorophenyl)ethoxycarbonylamino]phenyl]phenyl]methylsulfanyl]propanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=CC=CC=C2C3=CC=C(C=C3)CSCCC(=O)O

>  <Isomeric SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=CC=CC=C2C3=CC=C(C=C3)CSCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H24ClNO4S/c1-17(20-6-2-4-8-22(20)26)31-25(30)27-23-9-5-3-7-21(23)19-12-10-18(11-13-19)16-32-15-14-24(28)29/h2-13,17H,14-16H2,1H3,(H,27,30)(H,28,29)

>  <InChI Key>
AVXXLUPPYOJIOV-UHFFFAOYSA-N

