16029538
  -OEChem-05112419112D

 53 55  0     1  0  0  0  0  0999 V2000
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    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
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  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
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  6 14  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16029538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABAAAAHgAIAAAADQjhmAYzyIMABACoAyXyWACSBAAhAgAeiAEIZIiIIDrI0ZGGIAhujyLIyCeYkQIOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[4-methyl-3,5-dioxo-2-(p-tolyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[[4-methyl-2-(4-methylphenyl)-3,5-bis(oxidanylidene)-1,2,4-triazin-6-yl]carbonyl]piperidine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3,5-diketo-4-methyl-2-(p-tolyl)-1,2,4-triazine-6-carbonyl]nipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O5/c1-4-29-19(27)14-6-5-11-23(12-14)18(26)16-17(25)22(3)20(28)24(21-16)15-9-7-13(2)8-10-15/h7-10,14H,4-6,11-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YCEGXCAIJSZZMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
400.17466988

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
400.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCCN(C1)C(=O)C2=NN(C(=O)N(C2=O)C)C3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCCN(C1)C(=O)C2=NN(C(=O)N(C2=O)C)C3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
99.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.17466988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  3
17  18  8
21  24  8
21  25  8
24  27  8
25  28  8
26  27  8
26  28  8
7  17  8
7  9  8
8  18  8
8  20  8
9  20  8

$$$$