3553327
  -OEChem-05201300062D

 51 54  0     0  0  0  0  0  0999 V2000
    4.9726    1.5511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -4.2276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2686   -2.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    1.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2326    2.8112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346   -3.2276    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7326    1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666   -3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    3.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    4.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    3.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399    0.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070    2.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    3.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -0.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6477    2.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    4.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456    2.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845    0.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -1.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -1.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    4.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    3.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -3.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666   -3.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 23  2  0  0  0  0
 16 37  1  0  0  0  0
 17 24  1  0  0  0  0
 17 38  1  0  0  0  0
 18 25  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 32  2  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3553327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgQMAAAADAiB3gAyzZIYRAirAyTyTwCSDCAlKhA4mD80bNoMJnLk9duOvyjmyBno6Ye8yCCOEAAAQAAAAAAgAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-methyl-2-phenyl-4-(p-tolylsulfanyl)pyrazol-3-yl] 3-nitrobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-nitrobenzoic acid [5-methyl-4-[(4-methylphenyl)thio]-2-phenyl-3-pyrazolyl] ester

> <PUBCHEM_IUPAC_NAME>
[5-methyl-4-(4-methylphenyl)sulfanyl-2-phenylpyrazol-3-yl] 3-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-methyl-4-(4-methylphenyl)sulfanyl-2-phenyl-pyrazol-3-yl] 3-nitrobenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-nitrobenzoic acid [5-methyl-2-phenyl-4-(p-tolylthio)pyrazol-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19N3O4S/c1-16-11-13-21(14-12-16)32-22-17(2)25-26(19-8-4-3-5-9-19)23(22)31-24(28)18-7-6-10-20(15-18)27(29)30/h3-15H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HBTRYIBBCBIPCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
445.109627

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.49036

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)SC2=C(N(N=C2C)C3=CC=CC=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)SC2=C(N(N=C2C)C3=CC=CC=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.109627

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
14  17  8
14  18  8
15  22  8
16  23  8
17  24  8
18  25  8
20  27  8
20  28  8
21  24  8
21  25  8
22  26  8
23  26  8
27  29  8
28  31  8
29  32  8
31  32  8
6  7  8
6  9  8
7  11  8
9  10  8

$$$$