15990801
  -OEChem-05092405452D

 59 61  0     0  0  0  0  0  0999 V2000
    4.7964    5.7010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    5.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    2.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    3.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    0.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -0.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    4.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    5.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788    6.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3623    6.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486    1.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319    2.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    3.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    0.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191   -0.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    4.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377    6.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -5.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -6.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    6.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -6.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -5.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639    5.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7267    6.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8607    6.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  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 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
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 25 28  1  0  0  0  0
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 26 44  1  0  0  0  0
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 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
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 29 33  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  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
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15990801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIYAAAACA7hliYz9pLIBACqASdydACCDAcntwAc2AGvfsiOZirF87uXOKj21BvY6EfQUAMAASAAAgIAEAACQAAEBAAgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN6O5/c1-4-33-14-7-9-18(34-5-2)16(11-14)26-22(31)20-21(24)29(28-27-20)12-19(30)25-15-10-13(23)6-8-17(15)32-3/h6-11H,4-5,12,24H2,1-3H3,(H,25,30)(H,26,31)

> <PUBCHEM_IUPAC_INCHIKEY>
BEGVAOHKNMEUCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
488.1574956

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
488.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=C(C=C1)OCC)NC(=O)C2=C(N(N=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC(=C(C=C1)OCC)NC(=O)C2=C(N(N=N2)CC(=O)NC3=C(C=CC(=C3)Cl)OC)N

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.1574956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  8
14  16  8
15  17  8
15  19  8
17  22  8
19  21  8
21  24  8
22  24  8
23  25  8
23  26  8
25  28  8
26  30  8
28  31  8
30  31  8
7  10  8
7  14  8

$$$$