7070
  -OEChem-05112411352D

 26 27  0     0  0  0  0  0  0999 V2000
    2.0000   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
213

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAIQAAAADAqBGCAwwIBAAACAAiRCQACCAAAgBwAIiAAAZogIICKBk5GAIABgkAAIyAcQgMAOiAAAIAAAABAQAABAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-amino-3-chloro-phenyl)-2-chloro-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-amino-3-chlorophenyl)-2-chloroaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-amino-3-chlorophenyl)-2-chloroaniline

> <PUBCHEM_IUPAC_NAME>
4-(4-amino-3-chlorophenyl)-2-chloroaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-azanyl-3-chloranyl-phenyl)-2-chloranyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-amino-3-chloro-phenyl)-2-chloro-phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
HUWXDEQWWKGHRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
252.0221037

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10Cl2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
253.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N

> <PUBCHEM_CACTVS_TPSA>
52

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.0221037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  16  8
11  13  8
11  15  8
12  14  8
12  16  8
5  7  8
5  9  8
6  10  8
6  8  8
7  13  8
8  14  8
9  15  8

$$$$