12748881
  -OEChem-05072412312D

 46 48  0     0  0  0  0  0  0999 V2000
    7.0084    0.8153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    9.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    7.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2976    3.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    4.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619    5.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    9.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    8.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    3.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2149    4.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    5.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    5.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    9.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    9.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    8.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104    9.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 27  2  0  0  0  0
  4 29  1  0  0  0  0
  4 46  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12748881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwQIAAAAAAAEABwAAAHgQICAAADAyF2ACziYIAAgisA6PyfACTAIFkCBAbiBEQRNgIIDqg3ZGEIYhgjACoyccYiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;2-methyl-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-5-phenyl-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;2-methyl-3-[(4-oxo-1-cyclohexa-2,5-dienylidene)amino]-5-phenyl-4-thieno[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;2-methyl-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
acetic acid;2-methyl-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-5-phenylthieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;2-methyl-3-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)amino]-5-phenyl-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;3-[(4-ketocyclohexa-2,5-dien-1-ylidene)amino]-2-methyl-5-phenyl-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13N3O2S.C2H4O2/c1-12-20-18-17(16(11-25-18)13-5-3-2-4-6-13)19(24)22(12)21-14-7-9-15(23)10-8-14;1-2(3)4/h2-11H,1H3;1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
VPCKZQXZZUBGAD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
407.09397721

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1N=C4C=CC(=O)C=C4.CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1N=C4C=CC(=O)C=C4.CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.09397721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  15  8
10  15  8
13  16  8
13  17  8
16  19  8
17  20  8
19  22  8
20  22  8
6  12  8
6  14  8
7  11  8
7  14  8
9  10  8
9  11  8
9  12  8

$$$$