53465636
  -OEChem-05052401152D

 59 61  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
   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
   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
   10.6603   -2.7694    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
    2.8660    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
   10.6603   -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
    2.0000    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.5966    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
    6.3301    0.7306    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    0.2306    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
    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
    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   -2.2694    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
    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
    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
    2.3100    1.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.9066    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
    6.7287    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
   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
    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
    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   -2.5794    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 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 50  1  0  0  0  0
  6 23  2  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
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  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 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 28  2  0  0  0  0
 19 53  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHAQQQAAADgDBWgQ+gZLIEAKgAjBnRHDCgDAxAiAI2Lg4ZJgIIGLAkZGEIAxgkADIyAcQgMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-dimethyl-N-[[4-(4-pyrrolidin-1-ylsulfonyl-3-pyridyl)phenyl]methyl]butan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-dimethyl-N-[[4-[4-(1-pyrrolidinylsulfonyl)-3-pyridinyl]phenyl]methyl]-1-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dimethyl-<I>N</I>-[[4-(4-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]butan-1-amine

> <PUBCHEM_IUPAC_NAME>
3,3-dimethyl-N-[[4-(4-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]butan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-dimethyl-N-[[4-(4-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]butan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-dimethylbutyl-[4-(4-pyrrolidinosulfonyl-3-pyridyl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31N3O2S/c1-22(2,3)11-13-24-16-18-6-8-19(9-7-18)20-17-23-12-10-21(20)28(26,27)25-14-4-5-15-25/h6-10,12,17,24H,4-5,11,13-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UDQJVHLINXSMGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
401.21369841

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CCNCC1=CC=C(C=C1)C2=C(C=CN=C2)S(=O)(=O)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CCNCC1=CC=C(C=C1)C2=C(C=CN=C2)S(=O)(=O)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.21369841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  18  8
13  19  8
18  23  8
19  28  8
21  24  8
21  25  8
22  26  8
22  27  8
24  26  8
25  27  8
6  23  8
6  28  8

$$$$