2762602
  -OEChem-04262413482D

 54 57  0     0  0  0  0  0  0999 V2000
    6.3981   -2.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909    1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    0.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    3.7621    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -2.7621    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -2.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9243   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -0.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509   -3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1041   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3343   -1.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4882   -1.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3044   -3.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220   -4.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443   -3.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -3.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -4.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -3.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 27  1  0  0  0  0
  2 54  1  0  0  0  0
  3 27  2  0  0  0  0
  4 32  1  0  0  0  0
  5 32  2  0  0  0  0
  6 18  2  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  2  0  0  0  0
 13 23  1  0  0  0  0
 14 21  2  0  0  0  0
 14 33  1  0  0  0  0
 15 22  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 32  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
2762602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
875

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAACAAADAyBmAQyzoMABgCoAyTyTACCCAAlIgAIiAEebNgMJjLEtZuGeSjmwBlI+YeY/vOOyAACAgAYAACQAAQEADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-carboxy-4-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-carboxy-4-[3-(dimethylamino)-6-dimethyliminio-9-xanthenyl]benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-carboxy-4-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
YMZMTOFQCVHHFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
430.15287181

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)[O-])C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)[O-])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.15287181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  12  8
10  12  8
10  15  8
11  16  8
12  17  8
13  20  8
13  23  8
14  21  8
15  22  8
16  18  8
17  19  8
18  21  8
19  22  8
20  24  8
23  25  8
24  26  8
25  26  8
8  10  8
8  9  8
9  14  8

$$$$