66461
  -OEChem-05102422492D

 37 38  0     1  0  0  0  0  0999 V2000
    2.0000   -0.3512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147   -0.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    0.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -1.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -0.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    3.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  2  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  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
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADEbBmCQ3EIYIEgCiAiBDJAASAAswhYAdyAAICoiKLiKBmxGEcAAswAMYmAeQwOAOhAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-2-hexanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

> <PUBCHEM_IUPAC_NAME>
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
STMIIPIFODONDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
313.0748676

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
314.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
50.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.0748676

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
13  16  8
14  17  8
16  19  8
17  19  8
7  3  3
4  18  8
4  5  8
5  20  8
6  18  8
6  20  8

$$$$