18893787
  -OEChem-05042416322D

 49 51  0     1  0  0  0  0  0999 V2000
    6.3301   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    1.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0327   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127   -0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -1.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702   -0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1220    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4406    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18893787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgYQAAAADA7l2ia+z5PIFAioAjX3XAKC2CB1LzAI2DF/btgOJvrlt5+HMahm1jH46cedUQIMACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(5-chloro-2-methoxy-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-methoxyanilino)-2-oxoethyl] ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(5-chloranyl-2-methoxy-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-methoxy-anilino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18ClN3O6S/c1-24-17(26)9-15(19(24)27)31-18-12(4-3-7-22-18)20(28)30-10-16(25)23-13-8-11(21)5-6-14(13)29-2/h3-8,15H,9-10H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RMQXZBQQVDUHPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
463.0604842

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18ClN3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
463.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=C(C=CC(=C3)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=C(C=CC(=C3)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.0604842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  17  8
10  22  8
17  18  8
18  19  8
19  21  8
12  2  3
21  22  8
23  25  8
23  27  8
25  28  8
27  29  8
28  30  8
29  30  8

$$$$