53465487
  -OEChem-04192401482D

 59 62  0     0  0  0  0  0  0999 V2000
   10.6603    0.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4693    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7793    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0357    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2848    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0954    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  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 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  2  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQAQAAADBTh2AYyAYMABAKAAiBCAHDCABAgAAAIiBgIBIgIICKAkRGEIAhigACIiAcQgMAOwAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-1-[[4-[2-(1-pyrrolidinylsulfonyl)phenyl]phenyl]methyl]piperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine

> <PUBCHEM_IUPAC_NAME>
4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxy-1-[4-(2-pyrrolidinosulfonylphenyl)benzyl]piperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O3S/c1-28-21-12-16-24(17-13-21)18-19-8-10-20(11-9-19)22-6-2-3-7-23(22)29(26,27)25-14-4-5-15-25/h2-3,6-11,21H,4-5,12-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OHCPUCJXJGWRQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
414.19771400

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1CCN(CC1)CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1CCN(CC1)CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N4CCCC4

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.19771400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
17  19  8
17  23  8
18  21  8
18  22  8
19  27  8
20  24  8
20  25  8
21  24  8
22  25  8
23  28  8
27  29  8
28  29  8

$$$$