
 CHEMBL1951670

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.3603    0.3107    1.5593 C   0  0  0  0  0
    2.4061    0.4699    0.6083 O   0  0  0  0  0
    2.8987    1.7332    0.4416 C   0  0  0  0  0
    3.8590    1.8624   -0.5581 C   0  0  0  0  0
    4.4403    3.1063   -0.8395 C   0  0  0  0  0
    4.0795    4.2621   -0.1259 C   0  0  0  0  0
    3.1207    4.1066    0.8866 C   0  0  0  0  0
    2.5338    2.8616    1.1667 C   0  0  0  0  0
    4.6894    5.5445   -0.4250 N   0  0  0  0  0
    5.9719    5.6079   -0.9998 C   0  0  0  0  0
    6.5854    6.7591   -1.3206 C   0  0  0  0  0
    5.9537    8.0103   -1.0808 C   0  0  0  0  0
    4.7038    7.9773   -0.5071 C   0  0  0  0  0
    3.9710    6.7648   -0.1579 C   0  0  0  0  0
    2.8248    6.8136    0.2856 O   0  0  0  0  0
    4.0796    9.5365   -0.2546 S   0  0  0  0  0
    5.4716   10.2610   -0.9260 C   0  0  0  0  0
    5.5560   11.6042   -1.0037 N   0  0  0  0  0
    6.6951   12.0505   -1.5579 C   0  0  0  0  0
    7.7255   11.2549   -2.0276 C   0  0  0  0  0
    7.6089    9.8658   -1.9327 C   0  0  0  0  0
    6.4266    9.3376   -1.3501 C   0  0  0  0  0
    8.5591    8.9768   -2.3653 O   0  0  0  0  0
    9.7114    9.5077   -3.0086 C   0  0  0  0  0
    1.0524   -0.7393    1.5446 H   0  0  0  0  0
    0.4878    0.9171    1.2942 H   0  0  0  0  0
    1.7101    0.5409    2.5710 H   0  0  0  0  0
    4.1503    0.9898   -1.1381 H   0  0  0  0  0
    5.1435    3.1423   -1.6658 H   0  0  0  0  0
    2.8180    4.9405    1.5145 H   0  0  0  0  0
    1.7985    2.8188    1.9636 H   0  0  0  0  0
    6.5035    4.6755   -1.1549 H   0  0  0  0  0
    7.5830    6.7334   -1.7492 H   0  0  0  0  0
    6.7689   13.1341   -1.6227 H   0  0  0  0  0
    8.5938   11.7406   -2.4551 H   0  0  0  0  0
   10.3384    8.6660   -3.3183 H   0  0  0  0  0
   10.2974   10.1234   -2.3186 H   0  0  0  0  0
    9.4398   10.0688   -3.9089 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951670

>  <PubChem CID>
16118126

>  <Formula>
C18H14N2O3S

>  <Molecular Weight>
338.381000

>  <IUPAC Name>


>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C=CC3=C(C2=O)SC4=NC=CC(=C34)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C=CC3=C(C2=O)SC4=NC=CC(=C34)OC

>  <InChI Std. ID>
InChI=1S/C18H14N2O3S/c1-22-12-5-3-11(4-6-12)20-10-8-13-15-14(23-2)7-9-19-17(15)24-16(13)18(20)21/h3-10H,1-2H3

>  <InChI Key>
AVRJHPYDUIGZED-UHFFFAOYSA-N

