Mrv1572004191602142D          

 22 23  0  0  1  0            999 V2000
   -4.1801    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    8.0652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  1  0  0  0
 21  8  1  0  0  0  0
 14 22  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM008088

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/N1C=NC=N1)[C@@]([H])(O)C(C)(C)C)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
YNWVFADWVLCOPU-MAUPQMMJSA-N

> <FORMULA>
C15H18ClN3O

> <MOLECULAR_WEIGHT>
291.78

> <EXACT_MASS>
291.1138399

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.42536254878242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.1339447816666675

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.676646557343453

> <JCHEM_PKA_STRONGEST_BASIC>
1.9083855738641518

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
93.5763

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Uniconizole-P

> <CAS>
83657-17-4

$$$$