69019222
  -OEChem-05012417362D

 56 60  0     1  0  0  0  0  0999 V2000
    7.9234    5.1188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    5.9979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    4.8902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872    1.0307    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    8.3747    1.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -5.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3554    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9618    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2411    3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    4.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    1.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841    0.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -0.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984    0.1213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131   -1.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450    2.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    2.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -2.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    3.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    3.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -3.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -4.8308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 31  1  0  0  0  0
  5 34  1  0  0  0  0
  6 32  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 27  2  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 33  2  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
69019222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAQAAAAA8YMEAAAAAAECx9AAAHwAIAAAADAzBnhY+xvMIFACgAzRnRACSjCAxIiAY2CA+7JgNJuLEsZuGOCrmyBnK6Afw8L8OKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]indazol-1-ium-6-yl]oxy-quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[[1-methyl-1-[4-(trifluoromethyl)phenyl]-6-indazol-1-iumyl]oxy]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]indazol-1-ium-6-yl]oxyquinoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]indazol-1-ium-6-yl]oxyquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]indazol-1-ium-6-yl]oxy-quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[1-methyl-1-[4-(trifluoromethyl)phenyl]indazol-1-ium-6-yl]oxy-quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21F3N3O3/c1-32(18-7-5-17(6-8-18)26(27,28)29)22-12-19(9-4-16(22)15-31-32)35-23-10-11-30-21-14-25(34-3)24(33-2)13-20(21)23/h4-15H,1-3H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
DPTNVLFJTOFQEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
480.15350103

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21F3N3O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
480.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(C2=C(C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)C=N1)C5=CC=C(C=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(C2=C(C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)C=N1)C5=CC=C(C=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.15350103

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
10  14  8
11  17  8
11  18  8
12  16  8
14  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  23  8
22  23  8
24  25  8
24  28  8
25  27  8
25  29  8
27  30  8
28  33  8
29  31  8
30  32  8
31  32  8
7  13  3
9  27  8
9  33  8

$$$$