5242309
  -OEChem-04252407132D

 45 46  0     1  0  0  0  0  0999 V2000
    3.8360   -0.3024    0.0000 In  0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -0.8902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -1.2535    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.3024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.2854    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.5263   -1.2470    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.2243   -0.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -1.0018    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3360    1.2364    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3360    1.2364    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8013    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961   -0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -3.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    1.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    1.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    1.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    1.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    2.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    3.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315    3.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    3.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    3.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -2.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -1.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    1.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -3.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839   -1.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510    0.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -0.8333    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  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
  9 40  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 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  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  3   6  -1   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5242309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAGAAAAAAEAAAAAAAAAAWIAAAA8QIAAAAAQAFgBgAAAHAAYAAAACCjBEgQ9sJLJkACiADJnZACCgCmxAiAJ2aA4ZJiIYOLAmZGUIAhokALIyCcQAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-pyridin-1-ium-2-yl-azanide;trichloroindigane

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-pyridin-1-ium-2-yl-azanide;trichloroindigane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N5.3ClH.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;3*1H;/q-2;;;;+3/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
FTZDXGJTJLWTKU-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
501.982308

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20Cl3InN5-

> <PUBCHEM_MOLECULAR_WEIGHT>
503.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C(C1)[N-]C2=CC=CC=[NH+]2)N=NC3=CC=CC[N-]3.Cl[In](Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C(C1)[N-]C2=CC=CC=[NH+]2)N=NC3=CC=CC[N-]3.Cl[In](Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
40.9

> <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_NONSTANDARDBOND>
1  5  6
1  6  6
1  7  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  21  8
21  24  8
23  25  8
24  25  8
10  5  3
11  6  3
9  17  8
9  23  8

$$$$