20923748
  -OEChem-05042419082D

 53 55  0     0  0  0  0  0  0999 V2000
    8.4520    6.0828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8031    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    2.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    4.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398    5.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    5.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7976    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785    2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    1.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    2.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    4.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2387    4.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    5.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624    2.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4142    3.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7328    3.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 25  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  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 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  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 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
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 15 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7BliYz9pLIBACqASdydACCDAcntwAc2AGv/siPZirF87uVMKp21Bva6EewUAMAAGAAAgIAUAAAwAAEBACgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN6O5/c1-30-14-6-4-11(21)8-13(14)24-20(29)18-19(22)27(26-25-18)10-17(28)23-12-5-7-15(31-2)16(9-12)32-3/h4-9H,10,22H2,1-3H3,(H,23,28)(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
KVXIBUMNGLZSAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
460.1261955

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
460.9

> <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)OC)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)OC)N

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.1261955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
17  20  8
17  21  8
19  25  8
19  26  8
20  22  8
21  24  8
22  23  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
7  10  8
7  14  8

$$$$