3801816
  -OEChem-04262400122D

 39 42  0     0  0  0  0  0  0999 V2000
    5.5301   -3.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -3.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -0.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -1.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -2.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    3.1723    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 21  1  0  0  0  0
  2 38  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  4 39  1  0  0  0  0
  5 26  2  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  2  0  0  0  0
 13 27  1  0  0  0  0
 14 23  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 24  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3801816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQCAAADAyBmAAwzoBABgCIAqTSSACCCAAkIgAIiAEGbMgMJzqGtZuCeaDn0BUI+ceY6OyOKAACCAAKAABQAAQQABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UQERWVCWWZALRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
347.07937252

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
347.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.07937252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
10  16  8
11  17  8
12  18  8
13  20  8
14  23  8
15  19  8
16  24  8
17  21  8
18  25  8
19  22  8
20  21  8
22  24  8
23  25  8
7  8  8
7  9  8
8  11  8
8  13  8
9  14  8

$$$$