4858686
  -OEChem-05211310532D

 55 56  0     0  0  0  0  0  0999 V2000
    7.1962    2.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -6.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -4.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -3.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -3.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -5.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -6.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -6.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -5.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  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 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4858686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADgyl2AKyzoLABAiIAiXSWAKCCAAhIhAIiABHbIgOJiLksZ+HMChk1BH46AeQwNAPoAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(5-tert-butyl-2-methoxy-anilino)-2-oxo-ethyl] 2-benzylsulfanylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(phenylmethylthio)acetic acid [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-benzylsulfanylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(5-tert-butyl-2-methoxy-phenyl)amino]-2-oxidanylidene-ethyl] 2-(phenylmethylsulfanyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzylthio)acetic acid [2-(5-tert-butyl-2-methoxy-anilino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO4S/c1-22(2,3)17-10-11-19(26-4)18(12-17)23-20(24)13-27-21(25)15-28-14-16-8-6-5-7-9-16/h5-12H,13-15H2,1-4H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KTNBTWOQHANQJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
401.166079

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.51908

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC(=C(C=C1)OC)NC(=O)COC(=O)CSCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC(=C(C=C1)OC)NC(=O)COC(=O)CSCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.166079

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  16  8
15  16  8
20  24  8
20  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  12  8
8  13  8

$$$$