1901377
  -OEChem-04262410462D

 28 29  0     0  0  0  0  0  0999 V2000
    3.6180    2.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.0194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290   -2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -2.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1901377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQQAAAADADF0ASxAYPAAAiMAiFSEACDAIAgCBlIiBkIAMiIICqoURCEAAAohwKoiYYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-1-allyl-5-(2-thienylmethylene)-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
(5E)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-1-prop-2-enyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-1-allyl-5-(2-thenylidene)-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N2O2S2/c1-2-5-14-11(16)9(10(15)13-12(14)17)7-8-4-3-6-18-8/h2-4,6-7H,1,5H2,(H,13,15,17)/b9-7+

> <PUBCHEM_IUPAC_INCHIKEY>
WABDRTXYPFNUPO-VQHVLOKHSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
278.01836991

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=O)C(=CC2=CC=CS2)C(=O)NC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=O)/C(=C/C2=CC=CS2)/C(=O)NC1=S

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.01836991

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  13  8
1  17  8
13  15  8
15  16  8
16  17  8

$$$$