5759184
  -OEChem-04182402542D

 35 36  0     0  0  0  0  0  0999 V2000
    4.5981    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.4737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -0.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5759184

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgAIAAAADgzBmgQ/kJYIEACqArR3ZACSgCsxgqAd2CG4ZNiIKGLAmbGEIAhogALIyYYQAAALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4,4-dimethyl-1-(4-pyridyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)-1-penten-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

> <PUBCHEM_IUPAC_NAME>
(Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4,4-dimethyl-1-(4-pyridyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N4O/c1-14(2,3)13(19)12(18-10-16-9-17-18)8-11-4-6-15-7-5-11/h4-10H,1-3H3/b12-8-

> <PUBCHEM_IUPAC_INCHIKEY>
RWGVZBKPILHLAJ-WQLSENKSSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
256.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
256.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)C(=CC1=CC=NC=C1)N2C=NC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)/C(=C/C1=CC=NC=C1)/N2C=NC=N2

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  15  8
13  16  8
15  18  8
16  19  8
2  14  8
2  3  8
3  17  8
4  14  8
4  17  8
5  18  8
5  19  8

$$$$