40469951
  -OEChem-04232420332D

 80 82  0     0  0  0  0  0  0999 V2000
    6.3301    4.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3267   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5297   -6.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -6.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9441   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    5.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    6.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    5.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    3.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    3.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    4.1940    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 23  2  0  0  0  0
  3 35  1  0  0  0  0
  4 35  2  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 66  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  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 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 14  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 51  1  0  0  0  0
 16 22  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 21  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 21  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  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  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40469951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABAAAAHgQQAAAADSjB2AQzCYPAAAiIAiDSGAACAAAgCBAIiJkIAIiIICKgkRGEIAAolgKoiAcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PKNYXWMTHFMHKD-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
501.31508948

> <PUBCHEM_MOLECULAR_FORMULA>
C29H45N2O3S-

> <PUBCHEM_MOLECULAR_WEIGHT>
501.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)[O-])SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)[O-])SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
97.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.31508948

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

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

$$$$