17575181
  -OEChem-05082422162D

 45 48  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
   13.6308   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798   -0.0570    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
   13.7598   -1.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475   -1.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475   -0.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7598    0.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1429   -1.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320   -2.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320    0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1429    0.2530    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 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 45  1  0  0  0  0
  5 28  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17575181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
967

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWIAAAAgQAAAAAAAAEAAAAAAHgQYCAAADATBwAQBAANAAgioAqFydAKQEAFgIBANCAF4AEiIAAAggQAEQAAQTgCIgcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-(2-oxidanylidene-2-pyrrolidin-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-pyrrolidino-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N5O4S/c19-16-11(7-10-3-4-12(24)13(25)8-10)17(27)20-18-23(16)21-14(28-18)9-15(26)22-5-1-2-6-22/h3-4,7-8,25H,1-2,5-6,9,19H2/b10-7-

> <PUBCHEM_IUPAC_INCHIKEY>
XZMKRKKKKNCQQY-YFHOEESVSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
399.10012521

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C(=O)CC2=NN3C(=C(C(=O)N=C3S2)C=C4C=CC(=O)C(=C4)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)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>
399.10012521

> <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>
1  17  8
1  18  8
19  20  8
20  21  8
7  18  8
7  19  8
7  8  8
8  17  8
9  18  8
9  21  8

$$$$