
 CHEMBL444799

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.4658    1.0771    2.6797 C   0  0  0  0  0
    3.4695    0.3446    1.3644 C   0  0  0  0  0
    3.0150    0.9357    0.1671 C   0  0  0  0  0
    3.0046    0.1736   -1.0127 C   0  0  0  0  0
    3.4959   -1.1329   -1.0278 C   0  0  0  0  0
    4.0099   -1.7042    0.1387 C   0  0  0  0  0
    3.9793   -0.9658    1.3295 C   0  0  0  0  0
    4.5708   -3.1037    0.1247 C   0  0  0  0  0
    3.5168   -4.1429    0.4730 C   0  0  0  0  0
    4.1390   -5.5055    0.4653 C   0  0  0  0  0
    4.2821   -6.2271   -0.5069 O   0  0  0  0  0
    4.6068   -5.8731    1.6726 O   0  0  0  0  0
    2.5665    2.3259    0.0914 C   0  0  0  0  0
    1.3424    2.7310   -0.1701 N   0  0  0  0  0
    1.2484    4.1090   -0.2125 N   0  0  0  0  0
    2.4069    4.7111   -0.0127 C   0  0  0  0  0
    3.7032    3.6048    0.2392 S   0  0  0  0  0
    2.5972    6.1746   -0.0061 C   0  0  0  0  0
    1.4851    7.0094   -0.2090 C   0  0  0  0  0
    1.6096    8.4090   -0.2057 C   0  0  0  0  0
    2.8661    9.0011   -0.0191 C   0  0  0  0  0
    3.9736    8.1854    0.2109 C   0  0  0  0  0
    3.8404    6.7903    0.2088 C   0  0  0  0  0
    2.9277   10.3684    0.0115 O   0  0  0  0  0
    4.0436   10.9897   -0.6460 C   0  0  0  0  0
    3.8602   11.0591   -2.1557 C   0  0  0  0  0
    3.0822   12.1235   -2.4782 F   0  0  0  0  0
    5.0657   11.2717   -2.7453 F   0  0  0  0  0
    0.4369    9.2098   -0.4098 C   0  0  0  0  0
   -0.5246    9.8368   -0.5901 N   0  0  0  0  0
    2.5646    1.6887    2.7906 H   0  0  0  0  0
    4.3525    1.7127    2.7615 H   0  0  0  0  0
    3.4699    0.3741    3.5201 H   0  0  0  0  0
    2.6244    0.6056   -1.9375 H   0  0  0  0  0
    3.4865   -1.6937   -1.9602 H   0  0  0  0  0
    4.3595   -1.4176    2.2452 H   0  0  0  0  0
    5.4133   -3.1630    0.8265 H   0  0  0  0  0
    5.0033   -3.3159   -0.8620 H   0  0  0  0  0
    2.6913   -4.1388   -0.2485 H   0  0  0  0  0
    3.0680   -3.9556    1.4557 H   0  0  0  0  0
    4.9977   -6.7593    1.5194 H   0  0  0  0  0
    0.5004    6.5647   -0.3667 H   0  0  0  0  0
    4.9521    8.6004    0.4347 H   0  0  0  0  0
    4.7371    6.2026    0.3960 H   0  0  0  0  0
    4.9946   10.5146   -0.3890 H   0  0  0  0  0
    4.1031   12.0104   -0.2520 H   0  0  0  0  0
    3.4121   10.1586   -2.5830 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 29  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 25  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  1  0  0  0
 26 47  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL444799

>  <PubChem CID>
44412993

>  <Formula>
C21H17F2N3O3S

>  <Molecular Weight>
429.442000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CCC(=O)O)C2=NN=C(S2)C3=CC(=C(C=C3)OCC(F)F)C#N

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CCC(=O)O)C2=NN=C(S2)C3=CC(=C(C=C3)OCC(F)F)C#N

>  <InChI Std. ID>
InChI=1S/C21H17F2N3O3S/c1-12-8-13(3-7-19(27)28)2-5-16(12)21-26-25-20(30-21)14-4-6-17(15(9-14)10-24)29-11-18(22)23/h2,4-6,8-9,18H,3,7,11H2,1H3,(H,27,28)

>  <InChI Key>
ADFZDDOZOYZYOJ-UHFFFAOYSA-N

