
 CHEMBL601299

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.1915   -2.1914    4.1417 C   0  0  0  0  0
    2.6646   -1.4247    3.0741 C   0  0  0  0  0
    1.9964   -1.4209    1.8390 C   0  0  0  0  0
    0.8317   -2.1948    1.7068 C   0  0  0  0  0
    0.3705   -2.9692    2.7717 C   0  0  0  0  0
    1.0452   -2.9696    3.9895 C   0  0  0  0  0
   -1.0411   -3.9335    2.5736 Cl  0  0  0  0  0
    2.5062   -0.5880    0.6839 C   0  0  0  0  0
    3.4853   -1.4507   -0.0708 C   0  0  0  0  0
    4.8562   -1.4301    0.1003 C   0  0  0  0  0
    5.7007   -2.5072   -0.8915 S   0  0  0  0  0
    4.2632   -3.0228   -1.6163 C   0  0  0  0  0
    3.1296   -2.4167   -1.1129 C   0  0  0  0  0
    1.7721   -2.6777   -1.5840 C   0  0  0  0  0
    0.9581   -1.7756   -1.7497 O   0  0  0  0  0
    1.4513   -4.0025   -1.7487 N   0  0  0  0  0
    0.1145   -4.3985   -2.1127 C   0  0  0  0  0
   -0.0049   -5.8959   -2.1950 C   0  0  0  0  0
   -0.3683   -6.6428   -1.0653 C   0  0  0  0  0
   -0.4762   -8.0340   -1.1414 C   0  0  0  0  0
   -0.2130   -8.6969   -2.3454 C   0  0  0  0  0
    0.1708   -7.9585   -3.4711 C   0  0  0  0  0
    0.2786   -6.5667   -3.3933 C   0  0  0  0  0
   -0.3555  -10.1709   -2.3816 C   0  0  0  0  0
   -0.6911  -10.8807   -1.4514 O   0  0  0  0  0
   -0.0720  -10.6945   -3.5884 O   0  0  0  0  0
    4.3839   -4.1833   -2.8884 Cl  0  0  0  0  0
    5.7719   -0.4481    1.1814 Cl  0  0  0  0  0
    2.7176   -2.1796    5.0935 H   0  0  0  0  0
    3.5569   -0.8200    3.2199 H   0  0  0  0  0
    0.2723   -2.1869    0.7745 H   0  0  0  0  0
    0.6818   -3.5662    4.8223 H   0  0  0  0  0
    2.9778    0.3279    1.0583 H   0  0  0  0  0
    1.6794   -0.2550    0.0493 H   0  0  0  0  0
    2.1374   -4.7207   -1.5549 H   0  0  0  0  0
   -0.1408   -3.9342   -3.0725 H   0  0  0  0  0
   -0.5854   -3.9949   -1.3707 H   0  0  0  0  0
   -0.5782   -6.1452   -0.1198 H   0  0  0  0  0
   -0.7709   -8.5980   -0.2579 H   0  0  0  0  0
    0.3846   -8.4552   -4.4143 H   0  0  0  0  0
    0.5788   -6.0073   -4.2775 H   0  0  0  0  0
   -0.2113  -11.6577   -3.4658 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL601299

>  <PubChem CID>
24953285

>  <Formula>
C20H14Cl3NO3S

>  <Molecular Weight>
454.746000

>  <IUPAC Name>
4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)Cl)CC2=C(SC(=C2C(=O)NCC3=CC=C(C=C3)C(=O)O)Cl)Cl

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Cl)CC2=C(SC(=C2C(=O)NCC3=CC=C(C=C3)C(=O)O)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H14Cl3NO3S/c21-14-3-1-2-12(8-14)9-15-16(18(23)28-17(15)22)19(25)24-10-11-4-6-13(7-5-11)20(26)27/h1-8H,9-10H2,(H,24,25)(H,26,27)

>  <InChI Key>
BGASCMMYJZPCSS-UHFFFAOYSA-N

