20853616
  -OEChem-04252412562D

 49 51  0     0  0  0  0  0  0999 V2000
    6.3301   -5.6555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9085    4.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    3.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   -0.4619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531   -1.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    6.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    4.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    6.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9979    4.9775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607    5.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    5.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 39  1  0  0  0  0
 24 28  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20853616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7BliYz9pLIBACqASdydACCDAcntwAc2AGvfsiOZirF87uVMKh01BPY6EeQQAAAACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19ClN6O4/c1-29-14-6-4-3-5-12(14)22-16(27)10-26-18(21)17(24-25-26)19(28)23-13-9-11(20)7-8-15(13)30-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMUOCKBPIWRGDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
430.1156308

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=CC=C3OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=CC=C3OC)N

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.1156308

> <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>
10  14  8
13  14  8
16  19  8
16  21  8
18  20  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  27  8
26  28  8
6  13  8
6  9  8
9  10  8

$$$$