2461874
  -OEChem-05181315042D

 46 49  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -2.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  5  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
    5.4641   -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
    9.7942   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    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   -2.5000    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
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    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
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991   -0.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8101   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  5 25  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  CHG  2   6  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
2461874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
881

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAQAAAAA8QIAAAAAAAEABAAAAHgQEQAAACAjF0ASxwYMQQAqpACVWd3DCEBFgAgApiBwIZMoIYCKAmZGQIABgggCIyUcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[4-(2-nitrophenyl)sulfonyl-1-piperazinyl]methyl]-5-thiazolo[3,2-a]pyrimidinone

> <PUBCHEM_IUPAC_NAME>
7-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[4-(2-nitrophenyl)sulfonylpiperazino]methyl]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N5O5S2/c23-16-11-13(18-17-21(16)9-10-28-17)12-19-5-7-20(8-6-19)29(26,27)15-4-2-1-3-14(15)22(24)25/h1-4,9-11H,5-8,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
NDSCYQYGKYIHTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
435.067111

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.47738

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC(=O)N3C=CSC3=N2)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC(=O)N3C=CSC3=N2)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.067111

> <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>
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>
10  19  8
10  24  8
11  24  8
11  25  8
11  28  8
18  20  8
18  21  8
19  22  8
2  24  8
2  29  8
20  23  8
21  26  8
22  25  8
23  27  8
26  27  8
28  29  8

$$$$