70052190
  -OEChem-05112415462D

 71 72  0     1  0  0  0  0  0999 V2000
   10.6603    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3059    0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9750    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0361   -0.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7272   -1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5916    0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 60  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 29  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
 27 64  1  0  0  0  0
 28 30  2  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  2  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70052190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADSzl2AayBoLABEiIAqlSkACCCAAkIBAIiIGODMgMZjaktTuWOWjm9hGoqYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[[1-[2-(2-furylmethylsulfanyl)acetyl]pentylamino]methyl]-3-methyl-butyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[[1-(2-furanylmethylthio)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxidanylidene-heptan-3-yl]amino]-4-methyl-pentan-2-yl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[[1-[2-(2-furfurylthio)acetyl]pentylamino]methyl]-3-methyl-butyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38N2O4S/c1-5-6-12-23(24(29)18-33-17-21-10-9-14-32-21)27-16-20(15-19(2)3)28-26(30)22-11-7-8-13-25(22)31-4/h7-11,13-14,19-20,23,27H,5-6,12,15-18H2,1-4H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
XBJYFXGSXWDQCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
474.25522887

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
474.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C(=O)CSCC1=CC=CO1)NCC(CC(C)C)NC(=O)C2=CC=CC=C2OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C(=O)CSCC1=CC=CO1)NCC(CC(C)C)NC(=O)C2=CC=CC=C2OC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.25522887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  13  3
22  23  8
22  24  8
23  26  8
24  27  8
26  29  8
27  29  8
28  30  8
30  32  8
32  33  8
5  28  8
5  33  8
8  9  3

$$$$