86132
 OpenBabel05082101102D

 38 40  0  0  1  0  0  0  0  0999 V2000
    3.3100   -3.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806   -0.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3100    0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4440    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    1.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    2.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510    3.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    3.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    1.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 18  2  0  0  0  0
  5 20  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 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86132

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
331

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADUbBmCQ3EIYIEgCiAiBDJAASAAswhYAdyAAICoiKLiKBmxGEcAAswAMYmAeQwOAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)-2-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UFNOUKDBUJZYDE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
291.11384

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H18ClN3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
291.77

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O

>  <PUBCHEM_CACTVS_TPSA>
50.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.11384

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  19  8
17  19  8
10  2  3
3  18  8
3  4  8
4  20  8
5  18  8
5  20  8
9  11  3

$$$$
