16193843
  -OEChem-04262418072D

 44 47  0     0  0  0  0  0  0999 V2000
   10.2530    0.4444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9424   -2.1156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5260   -1.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5422    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2315    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5207    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9424   -0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7348    2.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2521    0.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    0.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486    1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1274    1.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3929    2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3358    2.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603    2.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
859

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgQQQAAADQSl2AKzBoNABAioAqNyNACCGAHkIBAJiAEmCNgMJj6kfRqEMWAk4BEIqYeIyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z)-5-imino-3-isobutylsulfanyl-6-[(4-oxochromen-3-yl)methylene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z)-5-imino-3-(2-methylpropylthio)-6-[(4-oxo-1-benzopyran-3-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z)-5-imino-3-(isobutylthio)-6-[(4-ketochromen-3-yl)methylene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N4O3S2/c1-10(2)9-27-19-22-28-18-21-17(25)13(16(20)23(18)19)7-11-8-26-14-6-4-3-5-12(14)15(11)24/h3-8,10,20H,9H2,1-2H3/b13-7-,20-16?

> <PUBCHEM_IUPAC_INCHIKEY>
YDZOSJKXWVVGJE-DTGSLFFUSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
412.06638273

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CSC1=NSC2=NC(=O)C(=CC3=COC4=CC=CC=C4C3=O)C(=N)N21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CSC1=NSC2=NC(=O)/C(=C\C3=COC4=CC=CC=C4C3=O)/C(=N)N21

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.06638273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
18  22  8
18  24  8
20  22  8
20  23  8
20  25  8
23  26  8
25  27  8
26  28  8
27  28  8
3  23  8
3  24  8

$$$$