Mrv1652306031609032D          

 26 27  0  0  0  0            999 V2000
    6.1154    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    4.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    1.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045311

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(NCCNC(C(O)=O)C1=CC=CC=C1O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
PZZHMLOHNYWKIK-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.366

> <EXACT_MASS>
360.132136372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61546815489935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[carboxy(2-hydroxyphenyl)methyl]amino}ethyl)amino]-2-(2-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-3.178652905214203

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5006873001113323

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8216668474546105

> <JCHEM_PKA_STRONGEST_BASIC>
9.924396346746132

> <JCHEM_POLAR_SURFACE_AREA>
139.12

> <JCHEM_REFRACTIVITY>
92.26459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eddha

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethylenediamine-N,N'-bis((2-hydroxyphenyl)acetic acid)

> <CAS>
1170-02-1

$$$$