8630
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8630

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
188

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADAqBmCAwyIBAAgCIAiTSSACCAAAkBwAAiAEAbsgIJjKBl5GAcQBk0AEI3Ye8yCCOAAAQYAIBABAAACDABAIAIAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-2,5-dichloro-benzoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-amino-2,5-dichlorobenzoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-2,5-dichlorobenzoic acid

>  <PUBCHEM_IUPAC_NAME>
3-amino-2,5-dichlorobenzoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-2,5-bis(chloranyl)benzoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-2,5-dichloro-benzoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
HSSBORCLYSCBJR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
204.969734

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H5Cl2NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.02

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl

>  <PUBCHEM_CACTVS_TPSA>
63.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.969734

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  11  8
6  8  8
6  9  8
7  10  8
7  8  8
9  11  8

$$$$
