11723962
  -OEChem-05052408312D

 36 38  0     0  0  0  0  0  0999 V2000
    4.5981    0.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11723962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQSAAADAiB2AAwycBAAgKIAiTSSHDCABAkAgAIiBkAbMgIJjqAlZGAcYBm0AEI2UeYyOCOiAACQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzenesulfonamido)naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(benzenesulfonamido)-1-naphthalenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzenesulfonamido)naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(benzenesulfonamido)naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylsulfonylamino)naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzenesulfonamido)-1-naphthoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-11,18H,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CXPIFTCBANXJNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
327.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)S(=O)(=O)NC2=C(C3=CC=CC=C3C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)S(=O)(=O)NC2=C(C3=CC=CC=C3C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$