Mrv1572004221605392D          

 26 27  0  0  0  0            999 V2000
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  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
 13  1  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  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
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 21 16  1  4  0  0  0
 22 17  1  4  0  0  0
 22 19  2  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  4  0  0  0
 24 13  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019354

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NC1=CC=C(C=C1)N=C(S)N=C(O)C1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O2S/c1-13(24)21-16-9-11-17(12-10-16)22-19(26)23-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26)

> <INCHI_KEY>
WOWJIWFCOPZFGV-UHFFFAOYSA-N

> <FORMULA>
C20H23N3O2S

> <MOLECULAR_WEIGHT>
369.48

> <EXACT_MASS>
369.151098167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.905705967707405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{N-[(4-tert-butylphenyl)(hydroxy)methylidene]-(C-sulfanylcarbonimidoyl)amino}phenyl)ethanimidic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.905188529666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.267982551404532

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.175429505897271

> <JCHEM_PKA_STRONGEST_BASIC>
1.460033032502406

> <JCHEM_POLAR_SURFACE_AREA>
77.54

> <JCHEM_REFRACTIVITY>
111.52190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{N-[(4-tert-butylphenyl)(hydroxy)methylidene]-(C-sulfanylcarbonimidoyl)amino}phenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tenovin-1

> <CAS>
380315-80-0

$$$$