 
  Mrv0541 02241222142D          
 
 16 16  0  0  1  0            999 V2000
   13.7354  -14.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7354  -13.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0120  -14.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4485  -14.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0120  -13.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996  -14.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086  -15.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1574  -14.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996  -13.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086  -12.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -14.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1574  -13.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7251  -11.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2921  -11.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8740  -15.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5830  -14.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000933

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

> <INCHI_KEY>
OIUJHGOLFKDBSU-HTQZYQBOSA-N

> <FORMULA>
C10H11NO5

> <MOLECULAR_WEIGHT>
225.198

> <EXACT_MASS>
225.063722467

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91348894694996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-4-amino-3-[(1-carboxyeth-1-en-1-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.7948315736268627

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.0640300536636245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.236193593310046

> <JCHEM_PKA_STRONGEST_BASIC>
9.118419006317595

> <JCHEM_POLAR_SURFACE_AREA>
109.85000000000002

> <JCHEM_REFRACTIVITY>
55.967600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-4-deoxychorismic acid

> <JCHEM_VEBER_RULE>
0

$$$$
