Mrv1572004221605132D          

 20 21  0  0  0  0            999 V2000
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 16  1  1  4  0  0  0
 16 15  2  0  0  0  0
 17 11  1  4  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018872

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(O)OC1=CC=CC=C1C(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O3/c1-16-15(19)20-13-10-6-5-9-12(13)14(18)17-11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)(H,17,18)

> <INCHI_KEY>
BEECRKDUIIQEBI-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O3

> <MOLECULAR_WEIGHT>
270.288

> <EXACT_MASS>
270.100442319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.742509628367763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(methyl-C-hydroxycarbonimidoyl)oxy]-N-phenylbenzene-1-carboximidic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
3.830366434605019

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.798065220018271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.491016760193085

> <JCHEM_PKA_STRONGEST_BASIC>
1.9109076853441977

> <JCHEM_POLAR_SURFACE_AREA>
74.41000000000001

> <JCHEM_REFRACTIVITY>
77.57410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(methyl-C-hydroxycarbonimidoyl)oxy]-N-phenylbenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Anilamate

> <CAS>
5591-49-1

$$$$