
 CHEMBL3805558

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.3915    1.6254    0.2461 C   0  0  0  0  0
    0.9796    1.5163    0.0187 C   0  0  0  0  0
    1.6111    0.2629   -0.0466 C   0  0  0  0  0
    0.8010   -0.8811    0.1271 C   0  0  0  0  0
   -0.5889   -0.7835    0.3112 C   0  0  0  0  0
   -1.1713    0.4797    0.3840 C   0  0  0  0  0
   -1.3257   -1.9860    0.4050 N   0  0  0  0  0
   -2.7074   -2.1320    0.3194 C   0  0  0  0  0
   -3.4926   -1.2047    0.1358 O   0  0  0  0  0
   -3.1438   -3.5178    0.4263 C   0  0  0  0  0
   -2.3468   -4.5169    0.7523 N   0  0  0  0  0
   -3.0237   -5.7233    0.7813 N   0  0  0  0  0
   -4.2941   -5.5925    0.4543 C   0  0  0  0  0
   -4.7620   -3.9762    0.1018 S   0  0  0  0  0
   -5.2743   -6.7163    0.3554 C   0  0  0  0  0
   -6.2079   -6.7666    1.5560 C   0  0  0  0  0
   -7.2326   -7.8452    1.3790 C   0  0  0  0  0
   -8.4369   -7.6811    1.2848 O   0  0  0  0  0
   -6.7011   -9.0797    1.3477 O   0  0  0  0  0
    3.0646    0.1597   -0.3213 C   0  0  0  0  0
    3.5851   -0.8555   -1.1445 C   0  0  0  0  0
    4.9527   -0.9269   -1.4245 C   0  0  0  0  0
    5.8344    0.0141   -0.9032 C   0  0  0  0  0
    5.3455    1.0290   -0.0870 C   0  0  0  0  0
    3.9786    1.0943    0.2045 C   0  0  0  0  0
    5.5517   -2.1884   -2.4315 Cl  0  0  0  0  0
   -0.8582    2.6057    0.3022 H   0  0  0  0  0
    1.5476    2.4330   -0.1259 H   0  0  0  0  0
    1.2628   -1.8652    0.0954 H   0  0  0  0  0
   -2.2340    0.6147    0.5618 H   0  0  0  0  0
   -0.8007   -2.8527    0.4526 H   0  0  0  0  0
   -4.7196   -7.6597    0.2752 H   0  0  0  0  0
   -5.8521   -6.6283   -0.5738 H   0  0  0  0  0
   -6.7441   -5.8174    1.6772 H   0  0  0  0  0
   -5.6644   -6.9438    2.4907 H   0  0  0  0  0
   -7.4753   -9.6760    1.2592 H   0  0  0  0  0
    2.9221   -1.5904   -1.5947 H   0  0  0  0  0
    6.8959   -0.0367   -1.1290 H   0  0  0  0  0
    6.0244    1.7721    0.3244 H   0  0  0  0  0
    3.6334    1.8939    0.8580 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3805558

>  <PubChem CID>
127048843

>  <Formula>
C18H14ClN3O3S

>  <Molecular Weight>
387.838000

>  <IUPAC Name>
3-[5-[[3-(3-chlorophenyl)phenyl]carbamoyl]-1,3,4-thiadiazol-2-yl]propanoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)C2=NN=C(S2)CCC(=O)O)C3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=O)C2=NN=C(S2)CCC(=O)O)C3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H14ClN3O3S/c19-13-5-1-3-11(9-13)12-4-2-6-14(10-12)20-17(25)18-22-21-15(26-18)7-8-16(23)24/h1-6,9-10H,7-8H2,(H,20,25)(H,23,24)

>  <InChI Key>
BFPHGTJOAXVIST-UHFFFAOYSA-N

