56603834
  -OEChem-05052415402D

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    3.2147    0.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8025    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -3.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -3.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -3.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -0.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -0.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -1.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7478    4.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56603834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAICAAADEzBngQ9gJMAAgCqAzRnUASSBAQgkgAemAA4eIiKZiKAkRGAcAAmzgOI2AeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diallyl-4-[hydroxy(diphenyl)methyl]triazole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[hydroxy(diphenyl)methyl]-N,N-bis(prop-2-enyl)-2-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[hydroxy(diphenyl)methyl]-<I>N</I>,<I>N</I>-bis(prop-2-enyl)triazole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[hydroxy(diphenyl)methyl]-N,N-bis(prop-2-enyl)triazole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[oxidanyl(diphenyl)methyl]-N,N-bis(prop-2-enyl)-1,2,3-triazole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-diallyl-4-[hydroxy(diphenyl)methyl]triazole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O2/c1-3-15-25(16-4-2)21(27)26-23-17-20(24-26)22(28,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h3-14,17,28H,1-2,15-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
KASXPTPMIBRYEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
374.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN(CC=C)C(=O)N1N=CC(=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN(CC=C)C(=O)N1N=CC(=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.17427596

> <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>
10  15  8
11  16  8
12  17  8
13  18  8
14  19  8
16  21  8
17  22  8
18  21  8
19  22  8
3  10  8
3  4  8
4  6  8
6  15  8
8  11  8
8  13  8
9  12  8
9  14  8

$$$$