
 AC1OMQJ3

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.7756    0.4963    0.1980 C   0  0  0  0  0
    2.2297    0.5670    0.1356 N   0  0  0  0  0
    2.9431   -0.6436    0.2489 C   0  0  0  0  0
    2.2090   -1.7804    0.3714 N   0  0  0  0  0
    2.8562   -2.9562    0.4521 C   0  0  0  0  0
    4.2283   -3.0630    0.4137 C   0  0  0  0  0
    4.9900   -1.8950    0.3055 C   0  0  0  0  0
    4.3320   -0.6518    0.2320 C   0  0  0  0  0
    5.0173    0.6534    0.1580 C   0  0  0  0  0
    6.2183    0.7476    0.4033 O   0  0  0  0  0
    4.2335    1.7607   -0.1409 N   0  0  0  0  0
    2.8490    1.7821   -0.0635 C   0  0  0  0  0
    2.2122    2.8335   -0.1505 O   0  0  0  0  0
    4.9108    3.0358   -0.3004 C   0  0  0  0  0
    6.7589   -2.1590    0.1932 S   0  0  0  0  0
    7.1732   -2.0251    1.9647 C   0  0  0  0  0
    8.6529   -2.2971    2.1568 C   0  0  0  0  0
    9.0665   -3.3135    2.7090 O   0  0  0  0  0
    9.4770   -1.2988    1.6870 N   0  0  0  0  0
   10.9103   -1.4689    1.6618 C   0  0  0  0  0
   11.6104   -0.1456    1.5067 C   0  0  0  0  0
   12.3154    0.4150    2.5810 C   0  0  0  0  0
   12.9514    1.6499    2.4438 C   0  0  0  0  0
   12.8826    2.3400    1.2352 C   0  0  0  0  0
   12.1817    1.7950    0.1610 C   0  0  0  0  0
   11.5503    0.5574    0.2940 C   0  0  0  0  0
    0.3143    1.4840    0.1111 H   0  0  0  0  0
    0.4724    0.0645    1.1576 H   0  0  0  0  0
    0.4056   -0.1224   -0.6264 H   0  0  0  0  0
    2.2241   -3.8354    0.5419 H   0  0  0  0  0
    4.6913   -4.0447    0.4620 H   0  0  0  0  0
    5.8898    2.8975   -0.7692 H   0  0  0  0  0
    5.0500    3.4797    0.6906 H   0  0  0  0  0
    4.3215    3.7210   -0.9174 H   0  0  0  0  0
    6.6051   -2.7652    2.5374 H   0  0  0  0  0
    6.9336   -1.0297    2.3509 H   0  0  0  0  0
    9.0663   -0.6033    1.0725 H   0  0  0  0  0
   11.1624   -2.1284    0.8229 H   0  0  0  0  0
   11.2321   -1.9802    2.5767 H   0  0  0  0  0
   12.3719   -0.1078    3.5335 H   0  0  0  0  0
   13.4977    2.0745    3.2821 H   0  0  0  0  0
   13.3740    3.3037    1.1312 H   0  0  0  0  0
   12.1251    2.3350   -0.7805 H   0  0  0  0  0
   11.0071    0.1444   -0.5533 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
AC1OMQJ3

>  <PubChem CID>
7424448

>  <Formula>
C18H18N4O3S

>  <Molecular Weight>
370.427000

>  <IUPAC Name>
N-benzyl-2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=NC=CC(=C2C(=O)N(C1=O)C)SCC(=O)NCC3=CC=CC=C3

>  <Isomeric SMILES>
CN1C2=NC=CC(=C2C(=O)N(C1=O)C)SCC(=O)NCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H18N4O3S/c1-21-16-15(17(24)22(2)18(21)25)13(8-9-19-16)26-11-14(23)20-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,20,23)

>  <InChI Key>
MMQBZJHCLUVPIG-UHFFFAOYSA-N

