Mrv0541 11141411232D          

 20 22  0  0  1  0            999 V2000
    6.7120   -4.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -5.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -6.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -5.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -4.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264   -4.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976   -6.0033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5848   -4.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2992   -4.3533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0541   -4.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6071   -4.0753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1938   -3.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -3.5283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5747   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3491   -2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -3.9408    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  1  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  6  0  0  0
M  END
> <ID>
CHEBI:83752

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

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

> <STAR>
3

> <IUPAC_NAME>
(2S,3R)-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+/m1/s1

> <INCHIKEY>
UFNOUKDBUJZYDE-ABAIWWIYSA-N

$$$$