24818067
  -OEChem-05082423502D

 48 51  0     0  0  0  0  0  0999 V2000
    9.0084   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5670   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5670   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4843   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4843    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0094   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6997   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6997    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0094    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4843    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 48  1  0  0  0  0
  5 29  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
983

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAQAAAAAsQIAAAAAAAEAAAAAAHgQYCAAADATBwAQBAANAAgioAqFydAKQEAFgIBANCAF4AEiIAAIggQAEQAAQTgCIgcIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-6-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-oxo-2-(1-piperidyl)ethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-6-[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[2-oxo-2-(1-piperidinyl)ethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-6-[(<I>Z</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
5-amino-6-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-(2-oxidanylidene-2-piperidin-1-yl-ethyl)-6-[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-6-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(2-keto-2-piperidino-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N5O4S/c20-17-12(8-11-4-5-13(25)14(26)9-11)18(28)21-19-24(17)22-15(29-19)10-16(27)23-6-2-1-3-7-23/h4-5,8-9,26H,1-3,6-7,10,20H2/b11-8-

> <PUBCHEM_IUPAC_INCHIKEY>
ZXRFCLJTSCQGDT-FLIBITNWSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
413.11577528

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C(=O)CC2=NN3C(=C(C(=O)N=C3S2)C=C4C=CC(=O)C(=C4)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C(=O)CC2=NN3C(=C(C(=O)N=C3S2)/C=C\4/C=CC(=O)C(=C4)O)N

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.11577528

> <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>
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  18  8
1  19  8
20  21  8
21  22  8
7  19  8
7  20  8
7  8  8
8  18  8
9  19  8
9  22  8

$$$$