4088841
  -OEChem-05241318232D

 41 43  0     1  0  0  0  0  0999 V2000
    4.5981   -2.5173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.5173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    0.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    0.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    1.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4088841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgYAAAAADCrl2CazCIMABAioAiXSfACCEAFgBRAJiAEIBsgIJDqhuxGGMAhmhgCIqUeYyKCOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 6-(3-chlorophenyl)-8-methyl-4-oxidanylidene-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3-chlorophenyl)-4-keto-8-methyl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)7-8-24-17)15(14)11-5-4-6-12(18)9-11/h4-6,9,15H,3,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WOHFDSDQQHQMKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
364.064841

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
364.84648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)Cl)C(=O)CCS2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)Cl)C(=O)CCS2)C

> <PUBCHEM_CACTVS_TPSA>
84.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.064841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  18  8
17  20  8
18  21  8
20  22  8
21  22  8
8  25  3

$$$$