16062593
  -OEChem-04242403112D

 26 26  0     1  0  0  0  0  0999 V2000
    7.7331   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  9  7  1  6  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16062593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIBAAgCIAiDSCACCAAAkAAAIiIGADMgKJjKAlRGAcQBkwAEImYfb2fGewAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(S)-amino(carboxy)methyl]phthalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(S)-amino(carboxy)methyl]phthalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>S</I>)-amino(carboxy)methyl]phthalic acid

> <PUBCHEM_IUPAC_NAME>
4-[(S)-amino(carboxy)methyl]phthalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1S)-1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl]phthalic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(S)-amino(carboxy)methyl]phthalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9NO6/c11-7(10(16)17)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,7H,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJVMOGKBEVRBPP-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
239.04298701

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
239.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(C(=O)O)N)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[C@@H](C(=O)O)N)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.04298701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  13  8
12  14  8
13  14  8
9  7  6
8  10  8
8  12  8

$$$$