Mrv0541 11141411152D          

 20 22  0  0  1  0            999 V2000
    7.4788   -4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -5.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932   -6.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078   -5.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078   -4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1932   -4.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -6.1848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6369   -4.5348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3515   -4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0659   -4.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -4.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3738   -4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9606   -3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523   -3.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369   -3.7098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3414   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9127   -3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1159   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  1  0  0  0
M  END
> <ID>
CHEBI:83749

> <NAME>
(2R,3S)-cyproconazole

> <DEFINITION>
The (2R,3S)-stereoisomer of 2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol.

> <STAR>
3

> <IUPAC_NAME>
(2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <FORMULA>
C15H18ClN3O

> <MASS>
291.77600

> <MONOISOTOPIC_MASS>
291.11384

> <CHARGE>
0

> <SMILES>
C[C@@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1

> <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/t11-,15+/m0/s1

> <INCHIKEY>
UFNOUKDBUJZYDE-XHDPSFHLSA-N

$$$$