
 CHEMBL1951688

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.1094    0.3742    1.0111 C   0  0  0  0  0
    2.5500    0.4166    0.5980 C   0  0  0  0  0
    3.3094   -0.7525    0.5354 C   0  0  0  0  0
    4.6644   -0.7040    0.1816 C   0  0  0  0  0
    5.3062    0.5138   -0.1054 C   0  0  0  0  0
    4.5315    1.6798   -0.0222 C   0  0  0  0  0
    3.1759    1.6347    0.3299 C   0  0  0  0  0
    6.7016    0.5445   -0.4947 N   0  0  0  0  0
    7.2758   -0.5464   -1.1654 C   0  0  0  0  0
    8.5575   -0.5792   -1.5687 C   0  0  0  0  0
    9.4328    0.5201   -1.3293 C   0  0  0  0  0
    8.8760    1.6114   -0.6977 C   0  0  0  0  0
    7.5037    1.7013   -0.2077 C   0  0  0  0  0
    7.1084    2.6776    0.4271 O   0  0  0  0  0
    9.9725    2.8955   -0.5502 S   0  0  0  0  0
   11.1986    2.0075   -1.3333 C   0  0  0  0  0
   12.3873    2.6017   -1.5552 N   0  0  0  0  0
   13.2731    1.8269   -2.1925 C   0  0  0  0  0
   13.0567    0.5128   -2.5611 C   0  0  0  0  0
   11.8369   -0.1188   -2.2650 C   0  0  0  0  0
   10.8258    0.7019   -1.6702 C   0  0  0  0  0
   11.6273   -1.4677   -2.5930 N   0  0  0  0  0
   12.7546   -2.3858   -2.6043 C   0  0  0  0  0
    0.6401   -0.5634    0.6951 H   0  0  0  0  0
    0.5459    1.1910    0.5477 H   0  0  0  0  0
    1.0288    0.4616    2.0989 H   0  0  0  0  0
    2.8556   -1.7131    0.7701 H   0  0  0  0  0
    5.2111   -1.6423    0.1866 H   0  0  0  0  0
    4.9463    2.6559   -0.2599 H   0  0  0  0  0
    2.6161    2.5660    0.3859 H   0  0  0  0  0
    6.6264   -1.3788   -1.4160 H   0  0  0  0  0
    8.8922   -1.4387   -2.1356 H   0  0  0  0  0
   14.2239    2.3073   -2.4098 H   0  0  0  0  0
   13.8556   -0.0118   -3.0725 H   0  0  0  0  0
   10.8185   -1.8548   -2.1239 H   0  0  0  0  0
   13.4318   -2.1798   -3.4390 H   0  0  0  0  0
   12.3825   -3.4067   -2.7379 H   0  0  0  0  0
   13.3079   -2.3516   -1.6600 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 35  1  0  0  0
 23 36  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951688

>  <PubChem CID>
16118542

>  <Formula>
C18H15N3OS

>  <Molecular Weight>
321.398000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C=CC3=C(C2=O)SC4=NC=CC(=C34)NC

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C=CC3=C(C2=O)SC4=NC=CC(=C34)NC

>  <InChI Std. ID>
InChI=1S/C18H15N3OS/c1-11-3-5-12(6-4-11)21-10-8-13-15-14(19-2)7-9-20-17(15)23-16(13)18(21)22/h3-10H,1-2H3,(H,19,20)

>  <InChI Key>
BSGDAQUITSTZGB-UHFFFAOYSA-N

