18893761
  -OEChem-04162410362D

 53 55  0     1  0  0  0  0  0999 V2000
    6.3301   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0327    0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    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
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   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
    3.7320   -1.7500    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
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    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
    4.5981   -3.2500    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
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    0.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702    0.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1220    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4406    1.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    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
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6 25  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  2  0  0  0  0
  8 30  1  0  0  0  0
  8 33  1  0  0  0  0
  9 28  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 28  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  2  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18893761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgYQAAAADA7l2ia+z5PIFAioAjX3XAKC2CB1L3AI2DF/b9gOJ/vlt5+HMahn1jX46ce9cQ4MAGAACAIAGAAAwAAQBAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(5-chloro-2,4-dimethoxy-anilino)-2-oxo-ethyl] 2-(1-methyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1-methyl-2,5-dioxo-3-pyrrolidinyl)thio]-3-pyridinecarboxylic acid [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(5-chloranyl-2,4-dimethoxy-phenyl)amino]-2-oxidanylidene-ethyl] 2-[1-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,5-diketo-1-methyl-pyrrolidin-3-yl)thio]nicotinic acid [2-(5-chloro-2,4-dimethoxy-anilino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20ClN3O7S/c1-25-18(27)9-16(20(25)28)33-19-11(5-4-6-23-19)21(29)32-10-17(26)24-13-7-12(22)14(30-2)8-15(13)31-3/h4-8,16H,9-10H2,1-3H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CPTIMBUJIWAGKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
493.0710489

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClN3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
493.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=CC(=C(C=C3OC)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=CC(=C(C=C3OC)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.0710489

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  18  8
11  23  8
18  19  8
19  20  8
13  2  3
20  22  8
22  23  8
24  25  8
24  27  8
25  29  8
27  31  8
29  30  8
30  31  8

$$$$