44600135
  -OEChem-05082402392D

 55 57  0     1  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
   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
    2.8660    0.7306    0.0000 O   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
    5.4641    0.2306    0.0000 N   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
   10.6603   -0.7694    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
   11.5263   -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
    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
    7.1962    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  2  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
    6.3301    0.7306    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
    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
    3.7320    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2306    0.0000 C   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
   12.0632   -0.9594    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
    4.5981    0.1106    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
    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
   10.6603   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3894    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
    3.3335   -0.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3064    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
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 18  6  1  6  0  0  0
  6 21  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
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 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 44  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44600135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQQAAADCjh2AYyAYLABAKAAiBCAHDCABAgAAAIiJgIBIgKICKAkRGFIAhgkACYiAcQgMAOwAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-methoxy-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-methoxy-N-[[4-[2-(1-pyrrolidinylsulfonyl)phenyl]phenyl]methyl]-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-methoxy-<I>N</I>-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-2-amine

> <PUBCHEM_IUPAC_NAME>
(2S)-1-methoxy-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-1-methoxy-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-2-methoxy-1-methyl-ethyl]-[4-(2-pyrrolidinosulfonylphenyl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2O3S/c1-17(16-26-2)22-15-18-9-11-19(12-10-18)20-7-3-4-8-21(20)27(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CPUILTROZYBBPL-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
388.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(COC)NCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](COC)NCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  15  8
13  16  8
14  19  8
14  20  8
15  22  8
16  22  8
17  23  8
17  24  8
19  23  8
20  24  8
18  6  6

$$$$