86102
  -OEChem-05241311192D

 43 44  0     1  0  0  0  0  0999 V2000
    2.8660   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    0.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -0.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    2.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -0.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  2  0  0  0  0
  5 18  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
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADkbBmCQ3EIYIEgCiAiBDJAASAAswhYAdyAAIAoiKKCKBmxCEYAAsgAIYiAeQwOAPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-3-pentanol

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PXMNMQRDXWABCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
307.14514

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
307.81838

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O

> <PUBCHEM_CACTVS_TPSA>
50.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.14514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
3  15  8
3  4  8
4  18  8
5  15  8
5  18  8
6  8  3

$$$$