20241711
  -OEChem-05112415062D

 35 37  0     0  0  0  0  0  0999 V2000
    3.0000    2.3722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -3.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    2.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -0.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -1.9661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    1.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -3.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500   -4.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810   -1.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   -3.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20241711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhm0BnI2AeQwLAOgIABwAAeAAABAAOAADwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-anilino-4-hydroxy-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-anilino-4-hydroxy-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-anilino-4-hydroxynaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
5-anilino-4-hydroxynaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-5-phenylazanyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-anilino-4-hydroxy-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO4S/c18-14-9-10-15(22(19,20)21)12-7-4-8-13(16(12)14)17-11-5-2-1-3-6-11/h1-10,17-18H,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
YSURVJCWZSUQSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
315.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=CC=CC3=C(C=CC(=C32)O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC=CC3=C(C=CC(=C32)O)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

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

$$$$