23367262
  -OEChem-05122403292D

 39 41  0     0  0  0  0  0  0999 V2000
    2.8660    1.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.9642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -1.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    2.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    1.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798   -1.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304    2.1596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  7 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  2  0  0  0  0
 23 33  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23367262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABgAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBwGbIgIJmLCkZOEcAhk0BHI2AewwLAOmAABxAAYAQAwAAOIADACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-anilino-5-hydroxy-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-anilino-5-hydroxynaphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-anilino-5-hydroxynaphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-anilino-5-hydroxynaphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-oxidanyl-3-phenylazanyl-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-anilino-5-hydroxy-naphthalene-2,7-disulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO7S2/c18-15-8-12(25(19,20)21)6-10-7-16(26(22,23)24)14(9-13(10)15)17-11-4-2-1-3-5-11/h1-9,17-18H,(H,19,20,21)(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RBZRCKKDVYKQDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
395.01334410

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=CC3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.01334410

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

$$$$