
 CHEMBL224615

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.4906   -1.1630    0.4489 C   0  0  0  0  0
    2.0482    0.0753   -0.1884 N   0  0  0  0  0
    1.4995   -0.1006   -1.5359 C   0  0  0  0  0
    2.8977    1.1971   -0.1050 C   0  0  0  0  0
    2.4081    2.5420   -0.1025 C   0  0  0  0  0
    1.1007    3.1426   -0.1252 C   0  0  0  0  0
    1.1173    4.5080   -0.1179 C   0  0  0  0  0
   -0.0643    5.3273   -0.1596 C   0  0  0  0  0
   -0.0089    6.5504   -0.2580 O   0  0  0  0  0
   -1.2532    4.5743   -0.1380 N   0  0  0  0  0
   -1.1732    3.1854   -0.1345 C   0  0  0  0  0
   -0.1114    2.4384   -0.1444 N   0  0  0  0  0
   -2.5422    5.2250   -0.1508 C   0  0  0  0  0
   -2.7295    6.4983    0.4134 C   0  0  0  0  0
   -3.9800    7.1267    0.4028 C   0  0  0  0  0
   -5.0752    6.4937   -0.1720 C   0  0  0  0  0
   -4.9190    5.2329   -0.7362 C   0  0  0  0  0
   -3.6672    4.6049   -0.7250 C   0  0  0  0  0
    2.6874    5.1335   -0.0656 S   0  0  0  0  0
    3.3596    3.5639   -0.0436 C   0  0  0  0  0
    4.6990    3.4323    0.0225 N   0  0  0  0  0
    5.1177    2.1602    0.0378 C   0  0  0  0  0
    4.2953    1.0498   -0.0217 C   0  0  0  0  0
    3.2715   -1.6636   -0.1349 H   0  0  0  0  0
    1.6467   -1.8562    0.5360 H   0  0  0  0  0
    2.8595   -0.9792    1.4642 H   0  0  0  0  0
    0.7678   -0.9163   -1.5395 H   0  0  0  0  0
    2.2912   -0.3552   -2.2505 H   0  0  0  0  0
    0.9826    0.7918   -1.8999 H   0  0  0  0  0
   -2.1399    2.6640   -0.0909 H   0  0  0  0  0
   -1.9165    7.0295    0.9036 H   0  0  0  0  0
   -4.0915    8.1130    0.8476 H   0  0  0  0  0
   -6.0449    6.9845   -0.1846 H   0  0  0  0  0
   -5.7700    4.7390   -1.1993 H   0  0  0  0  0
   -3.5975    3.6427   -1.2248 H   0  0  0  0  0
    6.1967    2.0383    0.0958 H   0  0  0  0  0
    4.7602    0.0707   -0.0239 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  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 23  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 19  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 30  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224615

>  <PubChem CID>
699222

>  <Formula>
C17H14N4OS

>  <Molecular Weight>
322.386000

>  <IUPAC Name>
9-(dimethylamino)-3-phenylpyrido[1,2]thieno[3,4-d]pyrimidin-4-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=CC=C4)SC2=NC=C1

>  <Isomeric SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=CC=C4)SC2=NC=C1

>  <InChI Std. ID>
InChI=1S/C17H14N4OS/c1-20(2)12-8-9-18-16-13(12)14-15(23-16)17(22)21(10-19-14)11-6-4-3-5-7-11/h3-10H,1-2H3

>  <InChI Key>
ADOZDJQXPOGXEV-UHFFFAOYSA-N

