
 CHEMBL2158341

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.3740   -6.1728    1.4454 C   0  0  0  0  0
    1.4992   -5.6386    2.2781 C   0  0  0  0  0
    2.3754   -4.8120    1.6726 N   0  0  0  0  0
    3.4131   -4.3743    2.4050 C   0  0  0  0  0
    3.6131   -4.6722    3.6988 N   0  0  0  0  0
    2.7063   -5.4822    4.2711 C   0  0  0  0  0
    1.6249   -6.0042    3.6020 C   0  0  0  0  0
    4.6080   -3.3041    1.6490 S   0  0  0  0  0
    4.4283   -3.7720   -0.0971 C   0  0  0  0  0
    5.0757   -5.0999   -0.3840 C   0  0  0  0  0
    6.3457   -5.2103   -0.8043 C   0  0  0  0  0
    6.9027   -6.5464   -1.0827 C   0  0  0  0  0
    8.0730   -6.6884   -1.4170 O   0  0  0  0  0
    5.9829   -7.7017   -0.9124 C   0  0  0  0  0
    4.7404   -7.4524   -0.4894 C   0  0  0  0  0
    4.2385   -6.1993   -0.2336 O   0  0  0  0  0
    6.4628   -8.9943   -1.1318 O   0  0  0  0  0
    6.8407   -9.1652   -2.4418 C   0  0  0  0  0
    6.3942   -8.5318   -3.3950 O   0  0  0  0  0
    7.8101  -10.2196   -2.5350 C   0  0  0  0  0
    8.4720  -10.7604   -3.6151 C   0  0  0  0  0
    9.3430  -11.7371   -3.2006 N   0  0  0  0  0
    9.1916  -11.7463   -1.8960 C   0  0  0  0  0
    8.2721  -10.8675   -1.4130 O   0  0  0  0  0
    0.4252   -5.7804    0.4245 H   0  0  0  0  0
   -0.5891   -5.8824    1.8756 H   0  0  0  0  0
    0.4313   -7.2646    1.3917 H   0  0  0  0  0
    2.8839   -5.7100    5.3181 H   0  0  0  0  0
    0.9206   -6.6632    4.0914 H   0  0  0  0  0
    4.9245   -2.9896   -0.6838 H   0  0  0  0  0
    3.3810   -3.7613   -0.4162 H   0  0  0  0  0
    7.0091   -4.3657   -0.9369 H   0  0  0  0  0
    3.9945   -8.2130   -0.3084 H   0  0  0  0  0
    8.3699  -10.4903   -4.6578 H   0  0  0  0  0
    9.7037  -12.3597   -1.1677 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 34  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2158341

>  <PubChem CID>
71456693

>  <Formula>
C15H11N3O5S

>  <Molecular Weight>
345.329000

>  <IUPAC Name>
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 1,3-oxazole-5-carboxylate

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CN=CO3

>  <Isomeric SMILES>
CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CN=CO3

>  <InChI Std. ID>
InChI=1S/C15H11N3O5S/c1-9-2-3-17-15(18-9)24-7-10-4-11(19)13(6-21-10)23-14(20)12-5-16-8-22-12/h2-6,8H,7H2,1H3

>  <InChI Key>
ACOHLBJMHFMESU-UHFFFAOYSA-N

