Mrv1572004191602152D          

 25 27  0  0  0  0            999 V2000
    0.7145    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 13  2  0  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008139

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C(O)C(OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3

> <INCHI_KEY>
VGPIBGGRCVEHQZ-UHFFFAOYSA-N

> <FORMULA>
C20H23N3O2

> <MOLECULAR_WEIGHT>
337.423

> <EXACT_MASS>
337.179026993

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.178279020430296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.323708355333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.182032889143983

> <JCHEM_PKA_STRONGEST_BASIC>
1.9747342047960217

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
108.66629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bitertanol I

> <CAS>
55179-31-2

> <SYNONYMS>
1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol; Bitertanol; Bitertanol II

$$$$