46248175
  -OEChem-04242423382D

 37 40  0     0  0  0  0  0  0999 V2000
    2.0000   -2.1720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2955   -0.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    2.3218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    1.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -0.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791    0.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    2.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -3.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0202    2.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -3.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7125    1.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1914    2.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4568    3.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 31  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46248175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABkAAAAAAAAAAAAAAAAASIAAAAwQAAAAAAAAEABwAAAHgYQQAAADAaBmCCzBINABEioAqNyNACCGAHkJQAJiAEmCtgMJjqFfxqGOSCkwBEIqYeIyPCOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z)-6-[[5-(3-chlorophenyl)-2-furyl]methylene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z)-6-[[5-(3-chlorophenyl)-2-furanyl]methylidene]-5-imino-3-(methylthio)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z)-5-azanylidene-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z)-6-[[5-(3-chlorophenyl)-2-furyl]methylene]-5-imino-3-(methylthio)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11ClN4O2S2/c1-25-17-21-26-16-20-15(23)12(14(19)22(16)17)8-11-5-6-13(24-11)9-3-2-4-10(18)7-9/h2-8,19H,1H3/b12-8-,19-14?

> <PUBCHEM_IUPAC_INCHIKEY>
OAYBPTRKVPZPRP-GHZHVEGCSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
402.0011956

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11ClN4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NSC2=NC(=O)C(=CC3=CC=C(O3)C4=CC(=CC=C4)Cl)C(=N)N21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NSC2=NC(=O)/C(=C\C3=CC=C(O3)C4=CC(=CC=C4)Cl)/C(=N)N21

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.0011956

> <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>
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>
12  18  8
14  20  8
16  21  8
16  22  8
18  20  8
21  23  8
22  24  8
23  25  8
24  25  8
4  12  8
4  14  8

$$$$