42628521
  -OEChem-05032419062D

 54 56  0     1  0  0  0  0  0999 V2000
    5.4641   -1.5519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    4.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    0.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2311    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.1387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8301    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    0.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    2.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402    2.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    3.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    3.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    3.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    2.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148    4.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  9  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 12  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42628521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQACAAADDzl2AayB4MABgiIAiFSEAACCAAgKBAIiBkOCIgMNjKksRuEcCAmxhGoqAe6yIAOAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-1-[(1S)-1-benzyl-2-(4-methoxyphenyl)sulfanyl-ethyl]-5-hydroxy-azepan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-5-hydroxy-1-[(2S)-1-[(4-methoxyphenyl)thio]-3-phenylpropan-2-yl]-2-azepanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-5-hydroxy-1-[(2<I>S</I>)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one

> <PUBCHEM_IUPAC_NAME>
(5S)-5-hydroxy-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-1-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-phenyl-propan-2-yl]-5-oxidanyl-azepan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-1-[(1S)-1-benzyl-2-[(4-methoxyphenyl)thio]ethyl]-5-hydroxy-azepan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO3S/c1-26-20-8-10-21(11-9-20)27-16-18(15-17-5-3-2-4-6-17)23-14-13-19(24)7-12-22(23)25/h2-6,8-11,18-19,24H,7,12-16H2,1H3/t18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YVVASRCCLWSDIL-OALUTQOASA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
385.17116490

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)SCC(CC2=CC=CC=C2)N3CCC(CCC3=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)SC[C@H](CC2=CC=CC=C2)N3CC[C@H](CCC3=O)O

> <PUBCHEM_CACTVS_TPSA>
75.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.17116490

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  21  8
9  2  6
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
6  14  5

$$$$