53675938
  -OEChem-04242423492D

 43 45  0     0  0  0  0  0  0999 V2000
    3.4030    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0010    0.6811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8651    0.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5043    1.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5373    1.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7402    1.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    1.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -0.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4032    0.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1964    2.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53675938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAJAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgwQCCAADAyJ2AAwx8LAApKAQiRCQPDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AewwLAOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-6-[4-(phosphonomethyl)anilino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-6-[4-(phosphonomethyl)anilino]-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-6-[4-(phosphonomethyl)anilino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-6-[4-(phosphonomethyl)anilino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-6-[[4-(phosphonomethyl)phenyl]amino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-6-[4-(phosphonomethyl)anilino]naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16NO7PS/c19-17-9-15(27(23,24)25)7-12-3-6-14(8-16(12)17)18-13-4-1-11(2-5-13)10-26(20,21)22/h1-9,18-19H,10H2,(H2,20,21,22)(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
BDEAJLNCBHKIDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
409.03851002

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16NO7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CP(=O)(O)O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CP(=O)(O)O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.03851002

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  12  8
11  14  8
11  17  8
12  15  8
12  18  8
13  14  8
13  21  8
15  16  8
16  23  8
17  23  8
18  21  8
19  24  8
19  25  8
20  26  8
20  27  8
24  26  8
25  27  8

$$$$