
 CHEMBL3805328

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.3290   -6.6462    3.0388 C   0  0  0  0  0
    0.8689   -5.7957    3.3416 C   0  0  0  0  0
    1.0469   -5.2305    4.6052 C   0  0  0  0  0
    2.1768   -4.4636    4.8720 C   0  0  0  0  0
    3.1413   -4.2646    3.8803 C   0  0  0  0  0
    2.9958   -4.8079    2.5908 C   0  0  0  0  0
    1.8338   -5.5661    2.3456 C   0  0  0  0  0
    4.0287   -4.6021    1.5435 C   0  0  0  0  0
    4.8012   -3.4224    1.4938 C   0  0  0  0  0
    5.7962   -3.2322    0.5314 C   0  0  0  0  0
    6.0023   -4.2145   -0.4415 C   0  0  0  0  0
    5.2572   -5.3894   -0.4188 C   0  0  0  0  0
    4.2912   -5.5833    0.5695 C   0  0  0  0  0
    6.6314   -2.1038    0.4784 N   0  0  0  0  0
    6.8336   -1.1297    1.4483 C   0  0  0  0  0
    6.2586   -1.0833    2.5336 O   0  0  0  0  0
    7.8710   -0.1918    1.0431 C   0  0  0  0  0
    8.3834   -0.1943   -0.1732 N   0  0  0  0  0
    9.4022    0.7189   -0.3018 N   0  0  0  0  0
    9.6300    1.3752    0.8180 C   0  0  0  0  0
    8.5868    0.9325    2.1144 S   0  0  0  0  0
   10.7032    2.4026    1.0071 C   0  0  0  0  0
   11.3296    2.8405   -0.3145 C   0  0  0  0  0
   10.3240    3.5549   -1.1722 C   0  0  0  0  0
    9.4478    4.3090   -0.7828 O   0  0  0  0  0
   10.4978    3.3148   -2.4844 O   0  0  0  0  0
   -0.9738   -6.7590    3.9166 H   0  0  0  0  0
   -0.0091   -7.6471    2.7305 H   0  0  0  0  0
   -0.9227   -6.1945    2.2381 H   0  0  0  0  0
    0.3114   -5.3856    5.3907 H   0  0  0  0  0
    2.3169   -4.0241    5.8561 H   0  0  0  0  0
    4.0231   -3.6818    4.1398 H   0  0  0  0  0
    1.6615   -5.9904    1.3582 H   0  0  0  0  0
    4.5951   -2.6349    2.2133 H   0  0  0  0  0
    6.7633   -4.0930   -1.2073 H   0  0  0  0  0
    5.4385   -6.1634   -1.1603 H   0  0  0  0  0
    3.7512   -6.5274    0.5763 H   0  0  0  0  0
    7.2544   -2.0338   -0.3225 H   0  0  0  0  0
   11.4886    1.9709    1.6398 H   0  0  0  0  0
   10.2989    3.2724    1.5386 H   0  0  0  0  0
   11.7208    1.9707   -0.8559 H   0  0  0  0  0
   12.1637    3.5264   -0.1328 H   0  0  0  0  0
    9.7562    3.7859   -2.9183 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3805328

>  <PubChem CID>
127048842

>  <Formula>
C19H17N3O3S

>  <Molecular Weight>
367.423000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2=CC(=CC=C2)NC(=O)C3=NN=C(S3)CCC(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2=CC(=CC=C2)NC(=O)C3=NN=C(S3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H17N3O3S/c1-12-4-2-5-13(10-12)14-6-3-7-15(11-14)20-18(25)19-22-21-16(26-19)8-9-17(23)24/h2-7,10-11H,8-9H2,1H3,(H,20,25)(H,23,24)

>  <InChI Key>
UAEIGMSYOHQESR-UHFFFAOYSA-N

