
 CHEMBL2158261

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.6747   -1.4391   -0.4293 C   0  0  0  0  0
    5.0172   -0.7772   -0.0542 C   0  0  0  0  0
    5.4652   -1.3789    1.2973 C   0  0  0  0  0
    6.0860   -1.1668   -1.0993 C   0  0  0  0  0
    4.8516    0.7534   -0.0291 C   0  0  0  0  0
    5.0572    1.5174    1.1317 C   0  0  0  0  0
    4.9285    2.9113    1.1175 C   0  0  0  0  0
    4.5975    3.5797   -0.0635 C   0  0  0  0  0
    4.3583    2.8387   -1.2229 C   0  0  0  0  0
    4.4845    1.4446   -1.2012 C   0  0  0  0  0
    4.5336    5.0644   -0.0376 C   0  0  0  0  0
    4.4193    5.7115    0.9930 O   0  0  0  0  0
    4.7537    5.5436   -1.2969 O   0  0  0  0  0
    4.6987    6.9390   -1.3244 C   0  0  0  0  0
    5.7949    7.6958   -1.4478 C   0  0  0  0  0
    5.7992    9.0672   -1.5113 O   0  0  0  0  0
    4.5852    9.7388   -1.4240 C   0  0  0  0  0
    3.4091    9.0989   -1.3193 C   0  0  0  0  0
    3.3822    7.6220   -1.2886 C   0  0  0  0  0
    2.3199    7.0101   -1.2851 O   0  0  0  0  0
    4.6900   11.2347   -1.5372 C   0  0  0  0  0
    5.1626   11.9524    0.0599 S   0  0  0  0  0
    5.1792   13.6723   -0.3806 C   0  0  0  0  0
    5.0039   14.0189   -1.6687 N   0  0  0  0  0
    5.0338   15.3363   -1.9445 C   0  0  0  0  0
    5.2270   16.3075   -0.9930 C   0  0  0  0  0
    5.3929   15.8489    0.2911 C   0  0  0  0  0
    5.3740   14.5450    0.6225 N   0  0  0  0  0
    3.3356   -1.1487   -1.4298 H   0  0  0  0  0
    2.8859   -1.1607    0.2794 H   0  0  0  0  0
    3.7581   -2.5322   -0.4232 H   0  0  0  0  0
    4.7326   -1.1840    2.0891 H   0  0  0  0  0
    6.4317   -0.9730    1.6184 H   0  0  0  0  0
    5.5801   -2.4672    1.2268 H   0  0  0  0  0
    5.7961   -0.8807   -2.1162 H   0  0  0  0  0
    6.2542   -2.2501   -1.1081 H   0  0  0  0  0
    7.0452   -0.6821   -0.8818 H   0  0  0  0  0
    5.3295    1.0540    2.0765 H   0  0  0  0  0
    5.1030    3.4724    2.0340 H   0  0  0  0  0
    4.0715    3.3264   -2.1517 H   0  0  0  0  0
    4.2944    0.9012   -2.1255 H   0  0  0  0  0
    6.7986    7.2998   -1.5049 H   0  0  0  0  0
    2.4539    9.6054   -1.2714 H   0  0  0  0  0
    3.7310   11.6579   -1.8573 H   0  0  0  0  0
    5.4375   11.4839   -2.2991 H   0  0  0  0  0
    4.8933   15.5950   -2.9905 H   0  0  0  0  0
    5.2475   17.3599   -1.2370 H   0  0  0  0  0
    5.5517   16.5348    1.1183 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2158261

>  <PubChem CID>
7217870

>  <Formula>
C21H20N2O4S

>  <Molecular Weight>
396.461000

>  <IUPAC Name>
[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-tert-butylbenzoate

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C21H20N2O4S/c1-21(2,3)15-7-5-14(6-8-15)19(25)27-18-12-26-16(11-17(18)24)13-28-20-22-9-4-10-23-20/h4-12H,13H2,1-3H3

>  <InChI Key>
DGRXKDFFRATIOS-UHFFFAOYSA-N

