22423704
  -OEChem-05052423082D

 49 51  0     0  0  0  0  0  0999 V2000
    7.0950    5.8510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.1646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    6.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    5.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    4.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    2.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   -0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531   -1.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    4.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    6.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    6.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    5.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 24  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 37  1  0  0  0  0
 23 28  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  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>
22423704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7BliYz9pLIBACqASdydACCDAcnt0Ac2AGvf8iOZivF87uVMKh01BPY6EewQAAAAGAAAAIAGAAAwAAABAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-1-[2-(3-chloro-4-methoxy-anilino)-2-oxo-ethyl]-N-(5-chloro-2-methoxy-phenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-(5-chloro-2-methoxyphenyl)-4-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-<I>N</I>-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-amino-1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(3-chloranyl-4-methoxy-phenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-1-[2-(3-chloro-4-methoxy-anilino)-2-keto-ethyl]-N-(5-chloro-2-methoxy-phenyl)triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18Cl2N6O4/c1-30-14-6-4-11(8-12(14)21)23-16(28)9-27-18(22)17(25-26-27)19(29)24-13-7-10(20)3-5-15(13)31-2/h3-8H,9,22H2,1-2H3,(H,23,28)(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
WIAQKRGPMJGOFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
464.0766585

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18Cl2N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
465.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3)OC)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=C(C=C3)OC)Cl)N

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.0766585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  11  8
11  15  8
14  15  8
18  21  8
18  22  8
19  20  8
19  23  8
20  27  8
21  25  8
22  26  8
23  28  8
24  25  8
24  26  8
27  29  8
28  29  8
7  10  8
7  14  8

$$$$