1930867
  -OEChem-04252403392D

 42 44  0     0  0  0  0  0  0999 V2000
    4.5691    2.6656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -3.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120   -3.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459   -2.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -3.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -0.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -0.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372    1.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001    2.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -1.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    3.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    4.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    4.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    4.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829   -1.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -4.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  6 41  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 42  1  0  0  0  0
  8 25  3  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1930867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAAAB4AAAHgQQAAAADAiB3gAzgZPMEAi8ByVyVACjgKBhCjgAmDEwZNiIoOro0ZGEAAhohSLoyY8QAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,5-dimethyl-3-[(2,4,6-trioxohexahydropyrimidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethyl-thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1-pyrrolyl]-4,5-dimethyl-3-thiophenecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,5-dimethyl-3-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4,5-dimethyl-thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,5-dimethyl-3-[(2,4,6-triketohexahydropyrimidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethyl-thiophene-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4O3S/c1-8-5-12(6-13-15(23)20-18(25)21-16(13)24)10(3)22(8)17-14(7-19)9(2)11(4)26-17/h5-6H,1-4H3,(H2,20,21,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ULYMHXZNQJXOGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
368.09431156

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1C2=C(C(=C(S2)C)C)C#N)C)C=C3C(=O)NC(=O)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1C2=C(C(=C(S2)C)C)C#N)C)C=C3C(=O)NC(=O)NC3=O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.09431156

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
1  17  8
10  13  8
11  13  8
12  14  8
14  15  8
15  17  8
5  10  8
5  9  8
9  11  8

$$$$