53465557
  -OEChem-05052417172D

 53 55  0     0  0  0  0  0  0999 V2000
    9.7942    0.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1696    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2294    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7694    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  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  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
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 13 35  1  0  0  0  0
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 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  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
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAQQQAAADQjBXgQ+gZLIEAKgAzRnRHDCgDAxAiAI2Lg4ZJgIYOLAkZGUIAhgkADIyAcQgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-N-[[5-(2-pyrrolidin-1-ylsulfonylphenyl)-2-pyridyl]methyl]propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-[[5-[2-(1-pyrrolidinylsulfonyl)phenyl]-2-pyridinyl]methyl]-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-<I>N</I>-[[5-(2-pyrrolidin-1-ylsulfonylphenyl)pyridin-2-yl]methyl]propan-1-amine

> <PUBCHEM_IUPAC_NAME>
2-methyl-N-[[5-(2-pyrrolidin-1-ylsulfonylphenyl)pyridin-2-yl]methyl]propan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-[[5-(2-pyrrolidin-1-ylsulfonylphenyl)pyridin-2-yl]methyl]propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isobutyl-[[5-(2-pyrrolidinosulfonylphenyl)-2-pyridyl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O2S/c1-16(2)13-21-15-18-10-9-17(14-22-18)19-7-3-4-8-20(19)26(24,25)23-11-5-6-12-23/h3-4,7-10,14,16,21H,5-6,11-13,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XCLGGIPXUHQVFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
373.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNCC1=NC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNCC1=NC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

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

$$$$