Mrv1652306031608422D          

 31 33  0  0  0  0            999 V2000
   -4.2962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 16  1  2  0  0  0  0
 16  2  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 15  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 14  1  4  0  0  0
 26 23  2  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 29 21  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044939

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(O)=NCC1=CC(=CC(N2N=C3C=CC=CC3=N2)=C1O)C(C)(C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N4O2/c1-16(2)23(31)26-14-17-12-18(25(6,7)15-24(3,4)5)13-21(22(17)30)29-27-19-10-8-9-11-20(19)28-29/h8-13,30H,1,14-15H2,2-7H3,(H,26,31)

> <INCHI_KEY>
PUKBPIIUNNWYDU-UHFFFAOYSA-N

> <FORMULA>
C25H32N4O2

> <MOLECULAR_WEIGHT>
420.557

> <EXACT_MASS>
420.252526286

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.40378807631936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[3-(2H-1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-2-methylprop-2-enimidic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.912900000000001

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.816075588650099

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.363169365602681

> <JCHEM_PKA_STRONGEST_BASIC>
4.347310069014265

> <JCHEM_POLAR_SURFACE_AREA>
83.53

> <JCHEM_REFRACTIVITY>
135.69

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(1,2,3-benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl}-2-methylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[3-benzotriazol-2-yl-2-hydroxy-5-(1,1,3,3-tetramethylbutyl)-benzyl]-2-methylacrylamide

> <CAS>
107479-06-1

$$$$