448
  -OEChem-05302104122D

 22 22  0     0  0  0  0  0  0999 V2000
    2.0000   -3.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADALBmCQwCILAAgCIAiHSGACCAAAkBQAIiIGIBsgKIDKBlzGEIQhghgCYiYcYiACOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-chlorobenzoyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3-chlorophenyl)-oxomethyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-chlorobenzoyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3-chlorobenzoyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-chlorophenyl)carbonylamino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-chlorobenzoyl)amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ICYUIIJXZHPESK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
213.0192708

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
213.62

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)Cl)C(=O)NCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)Cl)C(=O)NCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.0192708

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  12  8
11  13  8
12  13  8
6  10  8
6  9  8
9  11  8

$$$$
