39385
  -OEChem-04262420442D

 36 37  0     1  0  0  0  0  0999 V2000
    2.8660   -3.5194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -0.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIIAAAADgbhkCY3FoYIFACqAKBTJAISCAswpYAdyAHOCoiMLiKFuz6OOCCswBMIqAeAQAAJACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chloranylphenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WURBVZBTWMNKQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
293.0931045

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
293.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
57

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.0931045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
4  14  8
4  5  8
5  17  8
6  14  8
6  17  8
9  8  3

$$$$