5681
  -OEChem-05122415552D

 43 44  0     0  0  0  0  0  0999 V2000
    7.7494    5.3273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -3.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -0.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -4.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -4.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    1.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    2.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    4.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHAYQQAAADALBWCQwAcBAAAKAAiBCAHBCABAgBQAIiJgAAogIICKBkxCAIAAgkAAIiAcQgIAOgAAAoAAVAAAAAAFAACoAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-aminohexyl)-5-chloro-naphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-aminohexyl)-5-chloro-1-naphthalenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(6-azanylhexyl)-5-chloranyl-naphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-aminohexyl)-5-chloro-naphthalene-1-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

> <PUBCHEM_IUPAC_INCHIKEY>
IDEHCMNLNCJQST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
340.1012268

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.1012268

> <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>
12  13  8
12  16  8
13  15  8
13  17  8
15  18  8
15  20  8
16  19  8
17  21  8
18  19  8
20  22  8
21  22  8

$$$$