16196305
  -OEChem-04252413172D

 59 60  0     0  0  0  0  0  0999 V2000
   11.8943    5.8700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   11.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   11.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0282    5.3700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7603    6.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3943    6.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3943    5.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    6.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9319    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    5.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    4.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7198    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    7.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    8.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760    9.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    9.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    5.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    3.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    5.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    4.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   11.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  1  0  0  0  0
  3 56  1  0  0  0  0
  4 26  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 26  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
16196305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAYyDoLABgCoAyDyDAACCAAgIAAIiIE2CJgMJrKEsRqCeCCk0BEIqAeY6OwOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-chromen-4-ylidene]ammonium;perchlorate

> <PUBCHEM_IUPAC_CAS_NAME>
5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-1-benzopyran-4-ylidene]ammonium;perchlorate

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-carboxypentyl-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate

> <PUBCHEM_IUPAC_NAME>
5-carboxypentyl-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-methoxyphenyl)-6-methyl-chromen-4-ylidene]-(6-oxidanyl-6-oxidanylidene-hexyl)azanium;perchlorate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-chromen-4-ylidene]ammonium;perchlorate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25NO4.ClHO4/c1-16-7-12-21-19(14-16)20(24-13-5-3-4-6-23(25)26)15-22(28-21)17-8-10-18(27-2)11-9-17;2-1(3,4)5/h7-12,14-15H,3-6,13H2,1-2H3,(H,25,26);(H,2,3,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
NRTQDZFIHBNRPT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
479.1346945

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26ClNO8

> <PUBCHEM_MOLECULAR_WEIGHT>
479.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)OC(=CC2=[NH+]CCCCCC(=O)O)C3=CC=C(C=C3)OC.[O-]Cl(=O)(=O)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)OC(=CC2=[NH+]CCCCCC(=O)O)C3=CC=C(C=C3)OC.[O-]Cl(=O)(=O)=O

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.1346945

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
15  16  8
15  19  8
16  18  8
16  21  8
18  23  8
19  20  8
2  18  8
2  20  8
21  22  8
22  25  8
23  25  8
24  28  8
24  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$