25269484
  -OEChem-05112422072D

 81 83  0     1  0  0  0  0  0999 V2000
    6.3301    3.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    4.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -5.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -5.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -5.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -5.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -6.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -6.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -4.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -4.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -4.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    5.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    4.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    2.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    2.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 18  2  0  0  0  0
  3 35  1  0  0  0  0
  3 81  1  0  0  0  0
  4 35  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 59  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 24  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 52  1  0  0  0  0
 17 25  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 26  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 71  1  0  0  0  0
 28 30  2  0  0  0  0
 28 72  1  0  0  0  0
 29 31  2  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25269484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABAAAAHgQQCAAADSjB2AQzCYPAAgiIAiDSGAACAAAgCBAIiJkIAIiIICKgkRGEYAAolgKoiAcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-[2-[[(cyclohexylamino)-oxomethyl]-(1-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-[2-[1-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]thio]-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H46N2O3S/c1-4-11-26(23-12-7-5-8-13-23)31(28(34)30-24-14-9-6-10-15-24)21-20-22-16-18-25(19-17-22)35-29(2,3)27(32)33/h16-19,23-24,26H,4-15,20-21H2,1-3H3,(H,30,34)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
VBFKWQURGUCQSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
502.32291451

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
502.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C1CCCCC1)N(CCC2=CC=C(C=C2)SC(C)(C)C(=O)O)C(=O)NC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C1CCCCC1)N(CCC2=CC=C(C=C2)SC(C)(C)C(=O)O)C(=O)NC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.32291451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
8  14  3

$$$$