
 CHEMBL1951666

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.4369   -1.1577    0.8740 C   0  0  0  0  0
    2.0130    0.0062    0.0924 N   0  0  0  0  0
    1.5617   -0.3237   -1.2664 C   0  0  0  0  0
    2.9018    1.1043    0.0732 C   0  0  0  0  0
    2.4320    2.4524    0.0277 C   0  0  0  0  0
    1.1281    3.0553    0.0767 C   0  0  0  0  0
    1.1459    4.4227   -0.0730 C   0  0  0  0  0
   -0.0345    5.2776   -0.1104 C   0  0  0  0  0
    0.0510    6.5006   -0.2105 O   0  0  0  0  0
   -1.2790    4.5666    0.0161 N   0  0  0  0  0
   -1.2700    3.1754    0.2138 C   0  0  0  0  0
   -0.1451    2.4433    0.2467 C   0  0  0  0  0
   -2.5305    5.2885   -0.0528 C   0  0  0  0  0
   -3.6594    4.8392    0.6491 C   0  0  0  0  0
   -4.8848    5.5052    0.5518 C   0  0  0  0  0
   -5.0325    6.6311   -0.2544 C   0  0  0  0  0
   -3.9135    7.0978   -0.9424 C   0  0  0  0  0
   -2.6814    6.4353   -0.8460 C   0  0  0  0  0
   -6.1693    7.3625   -0.4582 O   0  0  0  0  0
   -7.3877    6.7943    0.0066 C   0  0  0  0  0
   -5.9069    5.0202    1.2722 F   0  0  0  0  0
    2.7264    5.0279   -0.1914 S   0  0  0  0  0
    3.3927    3.4602   -0.0727 C   0  0  0  0  0
    4.7316    3.3069   -0.0976 N   0  0  0  0  0
    5.1338    2.0300   -0.0182 C   0  0  0  0  0
    4.2964    0.9308    0.0588 C   0  0  0  0  0
    2.8037   -0.8612    1.8629 H   0  0  0  0  0
    3.2123   -1.7359    0.3589 H   0  0  0  0  0
    1.5800   -1.8212    1.0334 H   0  0  0  0  0
    0.7793   -1.0894   -1.2206 H   0  0  0  0  0
    2.3845   -0.7124   -1.8775 H   0  0  0  0  0
    1.1285    0.5449   -1.7747 H   0  0  0  0  0
   -2.2258    2.6705    0.3031 H   0  0  0  0  0
   -0.2061    1.3706    0.4017 H   0  0  0  0  0
   -3.6131    3.9914    1.3244 H   0  0  0  0  0
   -3.9971    7.9786   -1.5756 H   0  0  0  0  0
   -1.8601    6.8250   -1.4435 H   0  0  0  0  0
   -8.2074    7.4185   -0.3626 H   0  0  0  0  0
   -7.4319    6.8031    1.1001 H   0  0  0  0  0
   -7.5370    5.7854   -0.3931 H   0  0  0  0  0
    6.2129    1.8945   -0.0314 H   0  0  0  0  0
    4.7438   -0.0560    0.0834 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  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 26  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951666

>  <PubChem CID>
16118682

>  <Formula>
C19H16FN3O2S

>  <Molecular Weight>
369.414000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=C3)C4=CC(=C(C=C4)OC)F)SC2=NC=C1

>  <Isomeric SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=C3)C4=CC(=C(C=C4)OC)F)SC2=NC=C1

>  <InChI Std. ID>
InChI=1S/C19H16FN3O2S/c1-22(2)14-6-8-21-18-16(14)12-7-9-23(19(24)17(12)26-18)11-4-5-15(25-3)13(20)10-11/h4-10H,1-3H3

>  <InChI Key>
BTRIKFDDZHPFMX-UHFFFAOYSA-N

