20696390
  -OEChem-05072401192D

 46 46  0     0  0  0  0  0  0999 V2000
    4.5981    2.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    4.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    1.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 46  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20696390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADADB2AQzCYPAAgiIAiDSGAACAAAgCBAIiJkIAIiIICKgkRGEYAAohgKoiAcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N2O3S/c1-5-18(15(21)17-4)11-10-12-6-8-13(9-7-12)22-16(2,3)14(19)20/h6-9H,5,10-11H2,1-4H3,(H,17,21)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KYRIMBUDEQUKMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
324.15076381

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCC1=CC=C(C=C1)SC(C)(C)C(=O)O)C(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCC1=CC=C(C=C1)SC(C)(C)C(=O)O)C(=O)NC

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.15076381

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
12  15  8
12  16  8
13  15  8
14  16  8
9  13  8
9  14  8

$$$$