68740433
  -OEChem-05072417282D

 81 83  0     0  0  0  0  0  0999 V2000
    6.3301    4.8450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
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 34 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68740433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABAAAAHgQQCAAADSjB2AQzCYPAAgiIAiDSGAACAAAgCBAIiJkIAIiIICKgkRGEYAAolgKoiAcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
CSUDJPKZCVMUKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
502.32291451

> <PUBCHEM_MOLECULAR_FORMULA>
C29H46N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
502.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)O)SC1=CC=C(C=C1)CCNC(=O)N(CCCCC2CCCCC2)C3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)O)SC1=CC=C(C=C1)CCNC(=O)N(CCCCC2CCCCC2)C3CCCCC3

> <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>
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

$$$$