20923751
  -OEChem-04262412572D

 48 51  0     0  0  0  0  0  0999 V2000
    2.0000   -2.1248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4720    0.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4720   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3296    0.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9277    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -0.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -0.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469   -0.8774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    1.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6597    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7937   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6597   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0556   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5942    1.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    1.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6597    1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9277    1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2568   -0.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6597   -1.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5164   -0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5164    0.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168   -1.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    2.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    1.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    2.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    2.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 40  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
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 13 33  1  0  0  0  0
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 17 20  2  0  0  0  0
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 21 22  2  0  0  0  0
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 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20923751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgIYAAAACA7Blicz/pLIBACqASdydACCDAcntwAc2AGv/sifZirF87u1MKp21Bve6EewUAMAAGAAAgIAUAAAwAAEBACgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClN6O5/c1-29-13-4-2-10(20)6-12(13)23-19(28)17-18(21)26(25-24-17)8-16(27)22-11-3-5-14-15(7-11)31-9-30-14/h2-7H,8-9,21H2,1H3,(H,22,27)(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IOCIRQOTXHJOEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
444.0948954

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17ClN6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
444.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC4=C(C=C3)OCO4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC4=C(C=C3)OCO4)N

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.0948954

> <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>
11  20  8
14  18  8
14  21  8
15  16  8
15  18  8
16  22  8
17  20  8
21  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  17  8
7  9  8
9  11  8

$$$$