4836130
  -OEChem-04252411492D

 47 50  0     1  0  0  0  0  0999 V2000
    5.1270    2.4355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    2.1567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -1.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748   -1.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -4.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -1.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    0.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    0.0876    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2147    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057   -0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808   -2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808   -3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    3.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    4.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8212    0.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    0.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -2.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177   -2.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177   -4.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -5.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    3.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    3.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    5.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    5.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    5.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -5.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827   -6.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -5.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4836130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgQYAAAADCzBmAYzxoPABAisAiVScACSCABhIggZiAGObIgMZjrE+buUMChm1DnI6AeV0AMOAAAAQgAAAAAAAACEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-methoxyphenyl)-3-[5-(3-methylanilino)-2-thioxo-1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-methoxyphenyl)-3-[5-(3-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-methoxyphenyl)-3-[5-(3-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME>
1-(3-methoxyphenyl)-3-[5-(3-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methoxyphenyl)-3-[5-[(3-methylphenyl)amino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-methoxyphenyl)-3-[5-(m-toluidino)-2-thioxo-1,3,4-thiadiazol-3-yl]pyrrolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N4O3S2/c1-12-5-3-6-13(9-12)21-19-22-24(20(28)29-19)16-11-17(25)23(18(16)26)14-7-4-8-15(10-14)27-2/h3-10,16H,11H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MOHDTOSGEKDTHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
426.08203280

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NC2=NN(C(=S)S2)C3CC(=O)N(C3=O)C4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC2=NN(C(=S)S2)C3CC(=O)N(C3=O)C4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.08203280

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  15  8
1  18  8
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
10  7  3
7  15  8
7  8  8
8  18  8

$$$$