
 CHEMBL2011747

 62 65  0  0  0  0  0  0  0  0999 V2000
    4.0963    1.2241   -4.8600 C   0  0  0  0  0
    5.1983    1.8017   -3.9871 C   0  0  0  0  0
    4.6906    2.1231   -2.5819 C   0  0  0  0  0
    5.8060    2.7212   -1.7185 C   0  0  0  0  0
    5.3398    3.0629   -0.3600 N   0  0  0  0  0
    4.6599    4.2650   -0.0768 C   0  0  0  0  0
    4.0227    4.6012    1.0241 N   0  0  0  0  0
    3.4187    5.8414    0.9465 N   0  0  0  0  0
    3.6021    6.4160   -0.2242 C   0  0  0  0  0
    4.6043    5.4979   -1.2736 S   0  0  0  0  0
    3.1560    7.7637   -0.5739 C   0  0  0  0  0
    2.5891    8.0505   -1.8437 C   0  0  0  0  0
    2.2257    7.2467   -2.9664 C   0  0  0  0  0
    1.7457    8.0732   -3.9471 C   0  0  0  0  0
    1.7842    9.3581   -3.4735 N   0  0  0  0  0
    2.2532    9.3840   -2.1660 C   0  0  0  0  0
    2.4238   10.4402   -1.2309 C   0  0  0  0  0
    2.9358   10.0960    0.0374 C   0  0  0  0  0
    3.2918    8.7953    0.3618 C   0  0  0  0  0
    2.1407   11.9052   -1.4770 C   0  0  0  0  0
    3.3944   12.6344   -1.9397 C   0  0  0  0  0
    3.0551   14.0571   -2.2621 C   0  0  0  0  0
    2.5910   14.4623   -3.3144 O   0  0  0  0  0
    3.2628   14.8908   -1.2252 O   0  0  0  0  0
    1.3633   10.4858   -4.2768 C   0  0  0  0  0
    5.4101    2.1498    0.7098 C   0  0  0  0  0
    5.0458    2.3295    1.8691 O   0  0  0  0  0
    5.9623    0.8009    0.4626 C   0  0  0  0  0
    5.0883   -0.2896    0.4927 C   0  0  0  0  0
    5.5835   -1.5806    0.3005 C   0  0  0  0  0
    6.9566   -1.7932    0.0932 C   0  0  0  0  0
    7.8266   -0.6882    0.0903 C   0  0  0  0  0
    7.3361    0.6036    0.2962 C   0  0  0  0  0
    7.4966   -3.1847   -0.1426 C   0  0  0  0  0
    7.7515   -3.4177   -1.4599 F   0  0  0  0  0
    8.6685   -3.4148    0.5115 F   0  0  0  0  0
    6.6465   -4.1716    0.2543 F   0  0  0  0  0
    4.4835    0.9977   -5.8583 H   0  0  0  0  0
    3.2702    1.9342   -4.9693 H   0  0  0  0  0
    3.7002    0.2985   -4.4306 H   0  0  0  0  0
    5.5897    2.7108   -4.4585 H   0  0  0  0  0
    6.0251    1.0842   -3.9288 H   0  0  0  0  0
    4.3030    1.2118   -2.1120 H   0  0  0  0  0
    3.8471    2.8200   -2.6485 H   0  0  0  0  0
    6.2422    3.6053   -2.1958 H   0  0  0  0  0
    6.6339    2.0125   -1.6704 H   0  0  0  0  0
    2.3004    6.1712   -3.0537 H   0  0  0  0  0
    1.3781    7.8468   -4.9399 H   0  0  0  0  0
    3.0740   10.8700    0.7924 H   0  0  0  0  0
    3.6952    8.5831    1.3509 H   0  0  0  0  0
    1.7644   12.3635   -0.5522 H   0  0  0  0  0
    1.3233   12.0305   -2.1911 H   0  0  0  0  0
    3.8272   12.1781   -2.8379 H   0  0  0  0  0
    4.1825   12.6095   -1.1775 H   0  0  0  0  0
    2.9851   15.7693   -1.5594 H   0  0  0  0  0
    0.4318   10.8774   -3.8628 H   0  0  0  0  0
    1.1892   10.1571   -5.3056 H   0  0  0  0  0
    2.1562   11.2351   -4.2801 H   0  0  0  0  0
    4.0280   -0.1339    0.6828 H   0  0  0  0  0
    4.8938   -2.4237    0.3282 H   0  0  0  0  0
    8.8959   -0.8368   -0.0585 H   0  0  0  0  0
    8.0216    1.4471    0.3263 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 26  1  0  0  0
  5  6  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2011747

>  <PubChem CID>
70689434

>  <Formula>
C26H25F3N4O3S

>  <Molecular Weight>
530.566000

>  <IUPAC Name>
3-[4-[5-[butyl-[4-(trifluoromethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]-1-methylindol-7-yl]propanoic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCN(C1=NN=C(S1)C2=C3C=CN(C3=C(C=C2)CCC(=O)O)C)C(=O)C4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CCCCN(C1=NN=C(S1)C2=C3C=CN(C3=C(C=C2)CCC(=O)O)C)C(=O)C4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H25F3N4O3S/c1-3-4-14-33(24(36)17-5-9-18(10-6-17)26(27,28)29)25-31-30-23(37-25)20-11-7-16(8-12-21(34)35)22-19(20)13-15-32(22)2/h5-7,9-11,13,15H,3-4,8,12,14H2,1-2H3,(H,34,35)

>  <InChI Key>
ANXCDVJVRQJREN-UHFFFAOYSA-N

