Ketcher 07101516552D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
   10.0859  -14.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859  -13.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2370  -12.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383  -13.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383  -14.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2370  -14.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895  -14.9790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9347  -12.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334  -13.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -12.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334  -14.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -14.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846  -14.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5311  -14.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -15.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5810  -15.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5810  -13.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2800  -12.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7807  -11.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821  -11.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  5  7  1  0     0  0
  2  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 11  9  1  0     0  0
 11 12  1  0     0  0
 11 13  1  6     0  0
 12 14  1  0     0  0
 12 15  1  0     0  0
 12 16  1  0     0  0
 10 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 10 20  1  0     0  0
M  END
> <ID>
CHEBI:81785

> <NAME>
uniconazole P

> <DEFINITION>
A (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P.

> <STAR>
3

> <SYNONYM>
(S)-uniconazole; (S)-(+)-uniconazole; (alphaSS,betaE)-beta-[(4-chlorophenyl)methylene]-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol

> <IUPAC_NAME>
(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

> <BRAND_NAME>
Lomica

> <FORMULA>
C15H18ClN3O

> <MASS>
291.77600

> <MONOISOTOPIC_MASS>
291.11384

> <CHARGE>
0

> <SMILES>
CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1

> <INCHI>
InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1

> <INCHIKEY>
YNWVFADWVLCOPU-MAUPQMMJSA-N

> <CAS_REGISTRY_NUMBER>
83657-17-4

> <REAXYS_REGISTRY_NUMBER>
7589042

> <CHEMIDPLUS>
83657-17-4

> <KEGG_COMPOUND_ACCESSION>
C18494

> <PESTICIDES_ACCESSION>
uniconazole-p

> <AGRICOLA_CITATION>
IND22064840

> <PUBMED_CITATION>
11542470; 15695465; 16519290; 18666948; 21545802

$$$$