50921686
  -OEChem-05132416542D

 45 46  0     1  0  0  0  0  0999 V2000
    4.4340    1.0000    0.0000 In  0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9750    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.7331    5.9750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8671    5.4750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5991    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    6.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    5.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    6.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    7.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    8.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
50921686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
423

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAGAAAAAAEAAAAAAAAAAAAAAAA8QIAAAAAAAAABgAAAHAAYAAAACCjBEgQ9sJLIEACiADJnZACCgCkxAiAJ2KA4ZJiIYOLAmZGUIAhokALIyCcQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]pyridin-2-amine;trichloroindigane

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-2-pyridinamine;trichloroindigane

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2<I>H</I>-pyridin-1-id-6-yldiazenyl)cyclohexyl]pyridin-2-amine;trichloroindigane

> <PUBCHEM_IUPAC_NAME>
N-[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]pyridin-2-amine;trichloroindigane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]pyridin-2-amine;tris(chloranyl)indigane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-(2-pyridyl)amine;trichloroindigane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N5.3ClH.In/c1-2-8-14(20-21-16-10-4-6-12-18-16)13(7-1)19-15-9-3-5-11-17-15;;;;/h3-6,9-11,13-14H,1-2,7-8,12H2,(H,17,19);3*1H;/q-1;;;;+3/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
PUBCBXJCAXYXSA-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
501.982308

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20Cl3InN5-

> <PUBCHEM_MOLECULAR_WEIGHT>
503.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)NC2=CC=CC=N2)N=NC3=CC=CC[N-]3.Cl[In](Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C(C1)NC2=CC=CC=N2)N=NC3=CC=CC[N-]3.Cl[In](Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
50.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.982308

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  17  8
17  19  8
19  21  8
20  21  8
10  5  3
11  6  3
8  16  8
8  20  8

$$$$