Mrv1572004221605452D          

 25 27  0  0  0  0            999 V2000
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    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
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    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
    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
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  4  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  2  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019477

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC(C)=C1OC1=CC=C(O)C2=C1CCC2)N=C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO5/c1-10-8-12(20-18(22)19(23)24)9-11(2)17(10)25-16-7-6-15(21)13-4-3-5-14(13)16/h6-9,21H,3-5H2,1-2H3,(H,20,22)(H,23,24)

> <INCHI_KEY>
CEYPDXWCYTVSDN-UHFFFAOYSA-N

> <FORMULA>
C19H19NO5

> <MOLECULAR_WEIGHT>
341.363

> <EXACT_MASS>
341.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.68025929755938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylphenyl}-C-hydroxycarbonimidoyl)formic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
5.129257179666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.239619937953072

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5698948176627

> <JCHEM_PKA_STRONGEST_BASIC>
0.053990066550474225

> <JCHEM_POLAR_SURFACE_AREA>
99.35000000000001

> <JCHEM_REFRACTIVITY>
94.6563

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylphenyl}-C-hydroxycarbonimidoyl)formic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
CP-634384

> <CAS>
290352-28-2

> <SYNONYMS>
({4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylphenyl}carbamoyl)formic acid

$$$$