1426215
  -OEChem-05142413282D

 51 54  0     0  0  0  0  0  0999 V2000
    5.5443   -2.8205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -3.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    3.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -3.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185    2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    2.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    3.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868    3.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -2.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
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 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1426215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
872

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgQQAAAADAiB2AAzwIPAAAioAiVSdACCEAFhAhAJiACAZMgIYCLAmbGUIAhglADIyUcQgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-(3,4-dimethylphenyl)-7-methyl-5-oxo-N2-phenyl-thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N3-(3,4-dimethylphenyl)-7-methyl-5-oxo-N2-phenylthiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>N</I>-(3,4-dimethylphenyl)-7-methyl-5-oxo-2-<I>N</I>-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
3-N-(3,4-dimethylphenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-(3,4-dimethylphenyl)-7-methyl-5-oxidanylidene-N2-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-(3,4-dimethylphenyl)-5-keto-7-methyl-N-phenyl-thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N4O3S/c1-13-9-10-17(11-14(13)2)26-21(29)19-20(22(30)25-16-7-5-4-6-8-16)31-23-24-15(3)12-18(28)27(19)23/h4-12H,1-3H3,(H,25,30)(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YRCXQKHBUZAARM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
432.12561169

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=C(SC3=NC(=CC(=O)N23)C)C(=O)NC4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=C(SC3=NC(=CC(=O)N23)C)C(=O)NC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.12561169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  11  8
13  18  8
14  19  8
14  21  8
15  17  8
15  19  8
16  18  8
17  22  8
21  22  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
5  11  8
5  13  8
5  9  8
7  11  8
7  16  8
9  10  8

$$$$