11957684
  -OEChem-05241322202D

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    3.8146    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.1200    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1863    7.7589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    7.7078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2320    8.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    7.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    8.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    7.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    7.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    6.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    8.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    8.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    7.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    8.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    9.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    6.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    7.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    9.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    8.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    7.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    7.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    8.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    8.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    7.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    8.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    8.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    6.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    6.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002    8.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668    8.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    5.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    6.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479    6.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    6.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2311    7.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 54  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  5 23  1  0  0  0  0
  5 53  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  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 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
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 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11957684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgQASAAADSzB0AQyB4MAAgKAACBCAHBCABAgIAAIiBgOCIgIJiKC0RKEcAAkwBGImAeQQAAKAAAABAAAAAAAAAAIAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2R)-2-[2-(4-methyl-1-piperidyl)ethyl]pyrrolidin-1-yl]sulfonylphenol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2R)-2-[2-(4-methyl-1-piperidinyl)ethyl]-1-pyrrolidinyl]sulfonyl]phenol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2R)-2-[2-(4-methylpiperidino)ethyl]pyrrolidino]sulfonylphenol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28N2O3S.ClH/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18;/h2,5-6,14-16,21H,3-4,7-13H2,1H3;1H/t16-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XQCJOYZLWFNDIO-PKLMIRHRSA-N

> <PUBCHEM_EXACT_MASS>
388.158741

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.95246

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)CCC2CCCN2S(=O)(=O)C3=CC=CC(=C3)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)O.Cl

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.158741

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  10  6

$$$$