
 CHEMBL3805246

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.1609    4.3053   -5.4303 C   0  0  0  0  0
    5.0267    3.3493   -4.6655 C   0  0  0  0  0
    5.5993    3.7140   -3.4434 C   0  0  0  0  0
    6.4576    2.8354   -2.7691 C   0  0  0  0  0
    6.7664    1.5814   -3.3089 C   0  0  0  0  0
    6.1876    1.2206   -4.5273 C   0  0  0  0  0
    5.3325    2.0975   -5.2029 C   0  0  0  0  0
    7.6860    0.7732   -2.6058 N   0  0  0  0  0
    8.1568   -0.4824   -2.9708 C   0  0  0  0  0
    7.7167   -1.1406   -3.9134 O   0  0  0  0  0
    9.2624   -0.9489   -2.1468 C   0  0  0  0  0
    9.7200   -0.3095   -1.0871 N   0  0  0  0  0
   10.8505   -0.9211   -0.5706 N   0  0  0  0  0
   11.2033   -1.9897   -1.2615 C   0  0  0  0  0
   10.1416   -2.3568   -2.5654 S   0  0  0  0  0
   12.4686   -2.7667   -1.0715 C   0  0  0  0  0
   12.1343   -4.1519   -0.9432 O   0  0  0  0  0
   13.0685   -5.0391   -1.4061 C   0  0  0  0  0
   12.5796   -6.3045   -1.7340 C   0  0  0  0  0
   13.4293   -7.2808   -2.2635 C   0  0  0  0  0
   14.7867   -7.0050   -2.4620 C   0  0  0  0  0
   15.2805   -5.7491   -2.0855 C   0  0  0  0  0
   14.4294   -4.7745   -1.5549 C   0  0  0  0  0
   15.7086   -8.0406   -3.0598 C   0  0  0  0  0
   16.2341   -7.6239   -4.4307 C   0  0  0  0  0
   17.1742   -8.6659   -4.9608 C   0  0  0  0  0
   18.1314   -9.1425   -4.3745 O   0  0  0  0  0
   16.8811   -9.0452   -6.2180 O   0  0  0  0  0
    3.6302    4.9834   -4.7547 H   0  0  0  0  0
    3.4049    3.7664   -6.0118 H   0  0  0  0  0
    4.7755    4.8972   -6.1160 H   0  0  0  0  0
    5.3879    4.6889   -3.0098 H   0  0  0  0  0
    6.8874    3.1559   -1.8235 H   0  0  0  0  0
    6.3900    0.2669   -5.0029 H   0  0  0  0  0
    4.9159    1.7916   -6.1604 H   0  0  0  0  0
    8.1063    1.1693   -1.7697 H   0  0  0  0  0
   12.9841   -2.4388   -0.1624 H   0  0  0  0  0
   13.1057   -2.5687   -1.9430 H   0  0  0  0  0
   11.5252   -6.5302   -1.5923 H   0  0  0  0  0
   13.0175   -8.2538   -2.5224 H   0  0  0  0  0
   16.3377   -5.5190   -2.2026 H   0  0  0  0  0
   14.8638   -3.8237   -1.2640 H   0  0  0  0  0
   15.1867   -9.0025   -3.1488 H   0  0  0  0  0
   16.5370   -8.2158   -2.3617 H   0  0  0  0  0
   16.7797   -6.6743   -4.3941 H   0  0  0  0  0
   15.3990   -7.4902   -5.1286 H   0  0  0  0  0
   17.5708   -9.7065   -6.4378 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3805246

>  <PubChem CID>
127050771

>  <Formula>
C20H19N3O4S

>  <Molecular Weight>
397.449000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)C2=NN=C(S2)COC3=CC=C(C=C3)CCC(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)C2=NN=C(S2)COC3=CC=C(C=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H19N3O4S/c1-13-2-7-15(8-3-13)21-19(26)20-23-22-17(28-20)12-27-16-9-4-14(5-10-16)6-11-18(24)25/h2-5,7-10H,6,11-12H2,1H3,(H,21,26)(H,24,25)

>  <InChI Key>
BBNPGAUNMABYSN-UHFFFAOYSA-N

