
 CHEMBL3578244

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.0193   -0.4476   -2.1229 C   0  0  0  0  0
    3.1422   -0.3744   -1.1570 C   0  0  0  0  0
    3.7488    0.6806   -0.5154 C   0  0  0  0  0
    3.3994    2.0297   -0.6267 C   0  0  0  0  0
    4.2203    2.8961    0.1481 C   0  0  0  0  0
    5.2938    2.3571    0.9459 C   0  0  0  0  0
    5.6241    0.9811    1.0539 C   0  0  0  0  0
    4.8119    0.1405    0.2850 C   0  0  0  0  0
    4.8485   -1.1901    0.1384 N   0  0  0  0  0
    3.8421   -1.4758   -0.7118 N   0  0  0  0  0
    3.5600   -2.8473   -1.1072 C   0  0  0  0  0
    4.6852   -3.8446   -1.3369 C   0  0  0  0  0
    3.7971   -4.0086   -0.1535 C   0  0  0  0  0
    3.9786    4.3341    0.1073 N   0  0  0  0  0
    3.3612    4.9232   -0.9989 C   0  0  0  0  0
    3.1083    6.2347   -1.0762 C   0  0  0  0  0
    3.4833    7.1192   -0.0093 C   0  0  0  0  0
    4.0907    6.6146    1.0745 C   0  0  0  0  0
    4.3467    5.1503    1.2035 C   0  0  0  0  0
    4.8227    4.7846    2.2780 O   0  0  0  0  0
    3.1619    8.4314   -0.2566 O   0  0  0  0  0
    3.4907    9.3942    0.7489 C   0  0  0  0  0
    3.0410   10.7668    0.3357 C   0  0  0  0  0
    2.1543   11.5554    1.0437 C   0  0  0  0  0
    1.8719   13.0678    0.3026 S   0  0  0  0  0
    2.9289   12.7078   -0.9938 C   0  0  0  0  0
    3.4821   11.4475   -0.8488 C   0  0  0  0  0
    3.1626   13.6896   -2.0956 C   0  0  0  0  0
    4.4780   14.0189   -2.1919 F   0  0  0  0  0
    2.8047   13.1758   -3.3018 F   0  0  0  0  0
    2.4801   14.8542   -1.9498 F   0  0  0  0  0
    2.3390   -0.9327   -3.0512 H   0  0  0  0  0
    1.6465    0.5458   -2.3889 H   0  0  0  0  0
    1.1823   -1.0130   -1.7012 H   0  0  0  0  0
    2.5569    2.3603   -1.2144 H   0  0  0  0  0
    5.9481    3.0291    1.4996 H   0  0  0  0  0
    6.4382    0.6165    1.6647 H   0  0  0  0  0
    2.7060   -2.9458   -1.7677 H   0  0  0  0  0
    5.7059   -3.5194   -1.1638 H   0  0  0  0  0
    4.5797   -4.5442   -2.1577 H   0  0  0  0  0
    3.0816   -4.8223   -0.1587 H   0  0  0  0  0
    4.2159   -3.7977    0.8252 H   0  0  0  0  0
    3.1099    4.2934   -1.8446 H   0  0  0  0  0
    2.6374    6.6594   -1.9568 H   0  0  0  0  0
    4.4111    7.2028    1.9228 H   0  0  0  0  0
    4.5773    9.4158    0.8988 H   0  0  0  0  0
    3.0036    9.1216    1.6940 H   0  0  0  0  0
    1.6522   11.3169    1.9726 H   0  0  0  0  0
    4.1769   11.0240   -1.5670 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 49  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3578244

>  <PubChem CID>
90469437

>  <Formula>
C22H18F3N3O2S

>  <Molecular Weight>
445.460000

>  <IUPAC Name>
1-(2-cyclopropyl-3-methylindazol-5-yl)-4-[[5-(trifluoromethyl)thiophen-3-yl]methoxy]pyridin-2-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C2C=C(C=CC2=NN1C3CC3)N4C=CC(=CC4=O)OCC5=CSC(=C5)C(F)(F)F

>  <Isomeric SMILES>
CC1=C2C=C(C=CC2=NN1C3CC3)N4C=CC(=CC4=O)OCC5=CSC(=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H18F3N3O2S/c1-13-18-9-16(4-5-19(18)26-28(13)15-2-3-15)27-7-6-17(10-21(27)29)30-11-14-8-20(31-12-14)22(23,24)25/h4-10,12,15H,2-3,11H2,1H3

>  <InChI Key>
FAALBEAEXAFDGY-UHFFFAOYSA-N

