2134773
  -OEChem-05132421302D

 45 47  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
    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
    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
    6.7329    2.9149    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
    4.5981   -3.6555    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
    3.7320   -4.1555    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   -4.1555    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
    5.4641   -5.1555    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
    6.9140    4.6374    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
    6.5072    5.5510    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
    5.5127    5.6555    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
    4.0611   -2.3455    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
    6.0010   -3.8455    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
    3.1951   -5.4655    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
    7.5306    4.5726    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
    6.8717    6.0526    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
    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 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2134773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7BliYz9pLIBACqASdydACCDAcntwAc2AGvfsiOZirF87uVMKh01BPY6EeQQAAAACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN6O3/c1-28-14-8-7-11(19)9-13(14)22-18(27)16-17(20)25(24-23-16)10-15(26)21-12-5-3-2-4-6-12/h2-9H,10,20H2,1H3,(H,21,26)(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MBZMOSDWFPZCJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
400.1050661

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.8

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

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

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.1050661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  13  8
15  17  8
15  19  8
17  20  8
18  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
5  12  8
5  7  8
7  9  8
9  13  8

$$$$