3616605
  -OEChem-04242420592D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6222    2.8180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    3.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    5.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    4.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    0.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    1.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    2.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -4.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    5.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    5.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    5.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    4.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086    4.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
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 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3616605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAAABwAAAHgQYAAAACAjF0gS/0JfMEAioADV3dACC1C1xErAbyACYdMiIaCLAmbGUIAholALIyWcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-(1-methylimidazol-2-yl)sulfanyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-2-[(1-methyl-2-imidazolyl)thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(1-methylimidazol-2-yl)sulfanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)-2-[(1-methylimidazol-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N5O2S/c1-12-15(19-14(23)11-25-17-18-9-10-20(17)2)16(24)22(21(12)3)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WZPVRRDORZQICN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
357.12594604

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CSC3=NC=CN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CSC3=NC=CN3C

> <PUBCHEM_CACTVS_TPSA>
95.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.12594604

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
12  15  8
12  16  8
15  19  8
16  20  8
19  21  8
20  21  8
23  25  8
4  5  8
4  9  8
5  11  8
7  22  8
7  23  8
8  22  8
8  25  8
9  10  8

$$$$