2963529
  -OEChem-05142411512D

 44 46  0     0  0  0  0  0  0999 V2000
    4.5981   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2963529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQEQAAADAzB2gY+x5IYVAKpAjV3V3DCiDA1IiAo2Dk+bNoMJnLEtZuEMSxkxBHI6Ye0QAAKAEAAACAAAAAAgAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methoxyphenyl)-<I>N</I>-(3-nitrophenyl)sulfonylpyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonylpyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methoxyphenyl)-N-(3-nitrophenyl)sulfonyl-isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15N3O6S/c1-28-17-7-5-15(6-8-17)21(19(23)14-9-11-20-12-10-14)29(26,27)18-4-2-3-16(13-18)22(24)25/h2-13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VYUFZVUZSDPXEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
413.06815638

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N(C(=O)C2=CC=NC=C2)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N(C(=O)C2=CC=NC=C2)S(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.06815638

> <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  27  8
10  28  8
11  14  8
11  15  8
12  16  8
12  17  8
14  19  8
15  20  8
16  21  8
17  22  8
18  25  8
18  26  8
19  24  8
20  24  8
21  23  8
22  23  8
25  27  8
26  28  8

$$$$