446355
  -OEChem-10101305032D

 26 26  0     1  0  0  0  0  0999 V2000
    3.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  6  5  1  6  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADIiBmAAyCIBAAgCIAiDSCACCAAAkAAAIiAGADMgKJjKAlRGAcQBk0AEImYeYyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S)-1-amino-1-carboxy-ethyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2S)-2-azanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S)-1-amino-1-carboxy-ethyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DNCAZYRLRMTVSF-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
209.068808

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
209.19864

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.068808

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
12  14  8
13  14  8
6  5  6
7  10  8
7  9  8
9  12  8

$$$$