
 CHEMBL3828415

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7440    3.2044    2.6400 C   0  0  0  0  0
    3.6223    1.9213    3.1684 C   0  0  0  0  0
    3.4227    0.8326    2.3191 C   0  0  0  0  0
    3.3544    1.0153    0.9304 C   0  0  0  0  0
    3.4788    2.3097    0.4097 C   0  0  0  0  0
    3.6684    3.3991    1.2620 C   0  0  0  0  0
    3.1922   -0.1692    0.0097 C   0  0  0  0  0
    4.5241   -0.7228   -0.5160 C   0  0  0  0  0
    5.3937   -1.2942    0.6034 C   0  0  0  0  0
    6.8796   -2.1007   -0.0679 S   0  0  0  0  0
    7.6578   -2.5578    1.4187 C   0  0  0  0  0
    7.1294   -2.3745    2.5798 N   0  0  0  0  0
    7.8552   -2.7765    3.6646 C   0  0  0  0  0
    9.0615   -3.3502    3.5844 C   0  0  0  0  0
    9.6360   -3.5564    2.2471 C   0  0  0  0  0
   10.7316   -4.0830    2.1028 O   0  0  0  0  0
    8.8712   -3.1258    1.2111 N   0  0  0  0  0
    7.2602   -2.5520    4.8864 O   0  0  0  0  0
    3.9012    4.0515    3.3021 H   0  0  0  0  0
    3.6901    1.7650    4.2419 H   0  0  0  0  0
    3.3409   -0.1637    2.7490 H   0  0  0  0  0
    3.4318    2.4770   -0.6638 H   0  0  0  0  0
    3.7630    4.4003    0.8499 H   0  0  0  0  0
    2.5677    0.1291   -0.8423 H   0  0  0  0  0
    2.6322   -0.9620    0.5218 H   0  0  0  0  0
    5.0697    0.0649   -1.0510 H   0  0  0  0  0
    4.2947   -1.5100   -1.2456 H   0  0  0  0  0
    4.8227   -2.0300    1.1798 H   0  0  0  0  0
    5.7173   -0.4934    1.2748 H   0  0  0  0  0
    9.6458   -3.6739    4.4322 H   0  0  0  0  0
    9.2175   -3.2402    0.2717 H   0  0  0  0  0
    7.8535   -2.8570    5.5900 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3828415

>  <PubChem CID>
127045635

>  <Formula>
C13H14N2O2S

>  <Molecular Weight>
262.327000

>  <IUPAC Name>
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCSC2=NC(=CC(=O)N2)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCSC2=NC(=CC(=O)N2)O

>  <InChI Std. ID>
InChI=1S/C13H14N2O2S/c16-11-9-12(17)15-13(14-11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,14,15,16,17)

>  <InChI Key>
GMDYFGCKEKGNAM-UHFFFAOYSA-N

