60159911
  -OEChem-05042406212D

 41 43  0     0  0  0  0  0  0999 V2000
    7.9128   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3147    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4782    2.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    1.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 40  1  0  0  0  0
 12 29  2  0  0  0  0
 12 30  1  0  0  0  0
 13 30  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  2  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 30 41  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
60159911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYcAAAADAqh2CY12Yb7VAirAiXTfwKSUgv1j5At6l1IbsqKLjLht52HMQhk1AHY6Ye8yCCOEABAQAIAAQQgAICABAACCAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(3,4-dichloroanilino)-2-oxo-ethyl] 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoic acid [2-(3,4-dichloroanilino)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-nitro-4-(1<I>H</I>-1,2,4-triazol-5-ylsulfanyl)benzoate

> <PUBCHEM_IUPAC_NAME>
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(3,4-dichlorophenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoic acid [2-(3,4-dichloroanilino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11Cl2N5O5S/c18-11-3-2-10(6-12(11)19)22-15(25)7-29-16(26)9-1-4-14(13(5-9)24(27)28)30-17-20-8-21-23-17/h1-6,8H,7H2,(H,22,25)(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YJGVASSMHKTNAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
466.9857950

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11Cl2N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
468.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)OCC(=O)NC2=CC(=C(C=C2)Cl)Cl)[N+](=O)[O-])SC3=NC=NN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)OCC(=O)NC2=CC(=C(C=C2)Cl)Cl)[N+](=O)[O-])SC3=NC=NN3

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.9857950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  13  8
11  29  8
12  29  8
12  30  8
13  30  8
14  17  8
14  18  8
15  16  8
15  17  8
16  19  8
18  19  8
20  24  8
20  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$