11801
  -OEChem-04182421232D

 29 30  0     0  0  0  0  0  0999 V2000
    3.0000   -2.7723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    2.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    2.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    1.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    3.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    3.3056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    3.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHAQAAAAADAiBWAQywcMAAAKAAiRCQHDCAAAhAgAIiBgIZIgIICLAkZGEIAhggABIyAcQgIAOgAAAwAAWAAAAAAGAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(dimethylamino)naphthalene-1-sulfonyl chloride

> <PUBCHEM_IUPAC_CAS_NAME>
5-(dimethylamino)-1-naphthalenesulfonyl chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(dimethylamino)naphthalene-1-sulfonyl chloride

> <PUBCHEM_IUPAC_NAME>
5-(dimethylamino)naphthalene-1-sulfonyl chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(dimethylamino)naphthalene-1-sulfonyl chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(dimethylamino)naphthalene-1-sulfonyl chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XPDXVDYUQZHFPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
269.0277275

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
269.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl

> <PUBCHEM_CACTVS_TPSA>
45.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.0277275

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  15  8
11  14  8
12  14  8
13  15  8
6  10  8
6  7  8
6  8  8
7  11  8
7  9  8
8  12  8
9  13  8

$$$$