
 CHEMBL236177

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.8678   -0.1738    0.2230 C   0  0  0  0  0
    2.3582   -0.1231   -0.0857 C   0  0  0  0  0
    3.1152   -1.2090    0.6982 C   0  0  0  0  0
    4.5197   -1.1309    0.3406 N   0  0  0  0  0
    5.0322    0.1727    0.4700 C   0  0  0  0  0
    6.4119    0.4190    0.6782 C   0  0  0  0  0
    7.5470   -0.4323    0.8350 C   0  0  0  0  0
    8.7158    0.2393    1.0346 C   0  0  0  0  0
    9.9798   -0.4131    1.2318 C   0  0  0  0  0
   10.9879    0.2106    1.5591 O   0  0  0  0  0
    9.9081   -1.8133    1.0743 N   0  0  0  0  0
    8.6610   -2.4055    0.8913 C   0  0  0  0  0
    7.4972   -1.8318    0.7940 N   0  0  0  0  0
   11.1031   -2.6298    1.1339 C   0  0  0  0  0
   12.3705   -2.0974    0.8432 C   0  0  0  0  0
   13.5365   -2.8767    0.8902 C   0  0  0  0  0
   13.4670   -4.2243    1.2161 C   0  0  0  0  0
   12.2214   -4.7788    1.4979 C   0  0  0  0  0
   11.0570   -3.9956    1.4620 C   0  0  0  0  0
   14.5208   -5.0899    1.2917 O   0  0  0  0  0
   15.8105   -4.5501    1.0241 C   0  0  0  0  0
    8.4995    1.9205    1.0318 S   0  0  0  0  0
    6.8180    1.7502    0.7684 C   0  0  0  0  0
    6.0356    2.8452    0.6759 N   0  0  0  0  0
    4.7296    2.5620    0.4852 C   0  0  0  0  0
    4.1861    1.2922    0.3735 C   0  0  0  0  0
    2.8210    1.2030    0.2408 O   0  0  0  0  0
    0.4406   -1.1470   -0.0369 H   0  0  0  0  0
    0.3354    0.6024   -0.3370 H   0  0  0  0  0
    0.6812    0.0204    1.2850 H   0  0  0  0  0
    2.4997   -0.2669   -1.1654 H   0  0  0  0  0
    2.7338   -2.2031    0.4427 H   0  0  0  0  0
    3.0011   -1.0688    1.7807 H   0  0  0  0  0
    5.1614   -1.8528    0.6684 H   0  0  0  0  0
    8.6662   -3.4979    0.7921 H   0  0  0  0  0
   12.5011   -1.0615    0.5403 H   0  0  0  0  0
   14.4779   -2.3883    0.6592 H   0  0  0  0  0
   12.1528   -5.8326    1.7606 H   0  0  0  0  0
   10.1360   -4.4977    1.7423 H   0  0  0  0  0
   16.5408   -5.3583    1.1265 H   0  0  0  0  0
   16.0707   -3.7716    1.7492 H   0  0  0  0  0
   15.8743   -4.1718   -0.0017 H   0  0  0  0  0
    4.0837    3.4347    0.4242 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5 26  1  0  0  0
  5  6  2  0  0  0
  6 23  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 21 42  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 43  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL236177

>  <PubChem CID>
23657393

>  <Formula>
C19H16N4O3S

>  <Molecular Weight>
380.422000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CNC2=C3C4=C(C(=O)N(C=N4)C5=CC=C(C=C5)OC)SC3=NC=C2O1

>  <Isomeric SMILES>
C[C@@H]1CNC2=C3C4=C(C(=O)N(C=N4)C5=CC=C(C=C5)OC)SC3=NC=C2O1

>  <InChI Std. ID>
InChI=1S/C19H16N4O3S/c1-10-7-20-15-13(26-10)8-21-18-14(15)16-17(27-18)19(24)23(9-22-16)11-3-5-12(25-2)6-4-11/h3-6,8-10,20H,7H2,1-2H3/t10-/m1/s1

>  <InChI Key>
CHFHHUHLAQEBOY-SNVBAGLBSA-N

