71557
  -OEChem-05251321192D

 23 21  0     0  0  0  0  0  0999 V2000
    0.0000    2.9650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
92.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADAiBGAAywIBAAACAAiRCQACCAAAgAgAIiAAAZIgIICKA0dGAIABgkAAIyAcQgAAOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylbenzene-1,3-diamine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylbenzene-1,3-diamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
4-methylbenzene-1,3-diamine;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylbenzene-1,3-diamine;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-amino-4-methyl-phenyl)amine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N2.2ClH/c1-5-2-3-6(8)4-7(5)9;;/h2-4H,8-9H2,1H3;2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
FSSFFQIVJQERFY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
194.037754

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12Cl2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
195.08958

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)N)N.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)N)N.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
52

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.037754

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  10  8
8  9  8
9  10  8

$$$$