
 CHEMBL1783875

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.1381   -0.4480    0.3787 C   0  0  0  0  0
    2.6133   -0.2204    0.2370 C   0  0  0  0  0
    3.4614   -1.2281   -0.2171 C   0  0  0  0  0
    4.8347   -0.9890   -0.3751 C   0  0  0  0  0
    5.4111    0.2605   -0.0749 C   0  0  0  0  0
    4.5411    1.2511    0.4076 C   0  0  0  0  0
    3.1659    1.0190    0.5562 C   0  0  0  0  0
    6.8247    0.5053   -0.2910 N   0  0  0  0  0
    7.7131   -0.5683   -0.3415 C   0  0  0  0  0
    8.9808   -0.5643   -0.6346 N   0  0  0  0  0
    9.4927    0.7079   -0.9185 C   0  0  0  0  0
    8.7243    1.8296   -0.8132 C   0  0  0  0  0
    7.3190    1.8105   -0.5037 C   0  0  0  0  0
    6.6478    2.8392   -0.4864 O   0  0  0  0  0
    9.6087    3.2401   -1.1299 S   0  0  0  0  0
   11.0160    2.3348   -1.4808 C   0  0  0  0  0
   12.1450    2.9686   -1.8541 N   0  0  0  0  0
   13.1560    2.1366   -2.1555 C   0  0  0  0  0
   13.1040    0.7535   -2.0956 C   0  0  0  0  0
   11.9304    0.1144   -1.6767 C   0  0  0  0  0
   10.8311    0.9586   -1.3559 C   0  0  0  0  0
   11.7998   -1.2778   -1.6678 N   0  0  0  0  0
   12.9189   -2.1147   -1.2616 C   0  0  0  0  0
   12.5155   -3.5229   -1.3177 C   0  0  0  0  0
   12.1930   -4.6799   -1.3785 C   0  0  0  0  0
    0.8502   -1.4446    0.0282 H   0  0  0  0  0
    0.5846    0.2856   -0.2167 H   0  0  0  0  0
    0.8405   -0.3585    1.4281 H   0  0  0  0  0
    3.0614   -2.2065   -0.4765 H   0  0  0  0  0
    5.4129   -1.8066   -0.7961 H   0  0  0  0  0
    4.8948    2.2353    0.7023 H   0  0  0  0  0
    2.5309    1.8257    0.9184 H   0  0  0  0  0
    7.2845   -1.5420   -0.0688 H   0  0  0  0  0
   14.0666    2.6333   -2.4830 H   0  0  0  0  0
   13.9758    0.1893   -2.4058 H   0  0  0  0  0
   10.9077   -1.5613   -1.2523 H   0  0  0  0  0
   13.2369   -1.8531   -0.2452 H   0  0  0  0  0
   13.7723   -1.9704   -1.9341 H   0  0  0  0  0
   11.9061   -5.7039   -1.4426 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  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 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 24 25  3  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1783875

>  <PubChem CID>
23634169

>  <Formula>
C19H14N4OS

>  <Molecular Weight>
346.408000

>  <IUPAC Name>
3-(4-methylphenyl)-9-(prop-2-ynylamino)pyrido[1,2]thieno[3,4-d]pyrimidin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)NCC#C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)NCC#C

>  <InChI Std. ID>
InChI=1S/C19H14N4OS/c1-3-9-20-14-8-10-21-18-15(14)16-17(25-18)19(24)23(11-22-16)13-6-4-12(2)5-7-13/h1,4-8,10-11H,9H2,2H3,(H,20,21)

>  <InChI Key>
CEJVVRHTVXTMIG-UHFFFAOYSA-N

