44600308
  -OEChem-05122419322D

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    9.6448    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5827    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7788   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6448   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0982    1.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1309    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8909    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2419   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -3.3700    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
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  1 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
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  8 31  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
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 21 47  1  0  0  0  0
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 22 50  1  0  0  0  0
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 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 27  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44600308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAAABQAAAHAQQQAAADCjBWAQyAYLAAAKAAiBCAHDCABAgAAAIiJgIBIgIICKAkRGEIAhgkACIiAcQgMAOwAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(cyclopentylamino)methyl]phenyl]-N-isopropyl-N-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(cyclopentylamino)methyl]phenyl]-<I>N</I>-methyl-<I>N</I>-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(cyclopentylamino)methyl]phenyl]-N-methyl-N-propan-2-yl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(cyclopentylamino)methyl]phenyl]-N-isopropyl-N-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N2O2S/c1-17(2)24(3)27(25,26)22-11-7-6-10-21(22)19-14-12-18(13-15-19)16-23-20-8-4-5-9-20/h6-7,10-15,17,20,23H,4-5,8-9,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JONWOTUZASTVKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
386.20279938

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(C)S(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CNC3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(C)S(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CNC3CCCC3

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.20279938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
13  19  8
14  20  8
16  19  8
16  20  8
17  18  8
17  24  8
18  25  8
24  26  8
25  27  8
26  27  8

$$$$