227
  -OEChem-02210610212D

 17 17  0     0  0  0  0  0  0999 V2000
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYoAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIEACBCAwAyDAAmAACQIDSJAKIAIIASAACJAAAAYgIJgjIbJGVgDpmgHGA2QgB0KDImMcAAACOAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminobenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-aminobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminobenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
1.386

> <PUBCHEM_OPENEYE_MF>
C7H7NO2

> <PUBCHEM_OPENEYE_MW>
137.136

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

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

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
151521

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000118923

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Amino-2-carboxybenzene
118-92-3
14342-65-5
2-Aminobenzoic acid
2-Carboxyaniline
2099-63-0
4-27-00-07875 (Beilstein Handbook Reference)
552-37-4
60613-06-1
7058-55-1
7459-95-2
80206-34-4
AI3-02408
ANTHRANILIC ACID
BRN 0471803
Benzoic acid, 2-amino-
Benzoic acid, o-amino-
CCRIS 49
Caswell No. 033G
EINECS 204-287-5
HSDB 1321
Kyselina anthranilova [Czech]
Kyselina o-aminobenzoova [Czech]
NCI-C01730
NSC 144
Vitamin L1
o-Aminobenzoic acid
o-Anthranilic acid
o-Carboxyaniline
ortho-Aminobenzoic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
118-92-3
14342-65-5
2099-63-0
552-37-4
60613-06-1
7058-55-1
7459-95-2
80206-34-4

> <PUBCHEM_XREF_EXT_ID>
000118923

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000118923

> <PUBCHEM_CID_ASSOCIATIONS>
227  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  4  8
3  5  8
4  6  8
5  6  8

$$$$