8870
  -OEChem-05082402532D

 16 15  0     0  0  0  0  0  0999 V2000
    4.8059    1.7150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAACAiBEAAwwIBAAACAACRCQACCAAAgAgAIiAAAZIgIICKAkZGAIABgkAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
aniline;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
aniline;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
aniline;hydrochloride

> <PUBCHEM_IUPAC_NAME>
aniline;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
aniline;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenylamine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
MMCPOSDMTGQNKG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
129.0345270

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
129.59

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

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

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
129.0345270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$