60158450
  -OEChem-04252410202D

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    7.9646    1.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    2.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    1.5657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9307    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556   -2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0362    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6098    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8271   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0181   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7204    3.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7526   -0.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5585   -1.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    3.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    3.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    2.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2422   -1.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6166   -1.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60158450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQAAAAADCzB2AYyx4MABAiIAiVSUACCCAAhKhAIiBkObIgMJjrk8ZuEMChkxhHo6Aed2OOOIIAAAAAAAABBAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanyl-N,N-dimethyl-5-oxo-1-phenyl-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)thio]-N,N-dimethyl-5-oxo-1-phenyl-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanyl-<I>N</I>,<I>N</I>-dimethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanyl-N,N-dimethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanyl-N,N-dimethyl-5-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-5-keto-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)thio]-N,N-dimethyl-1-phenyl-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N2O4S/c1-28(2)26(31)27(34-23-16-14-22(33-4)15-17-23)18-24(30)29(20-8-6-5-7-9-20)25(27)19-10-12-21(32-3)13-11-19/h5-17,25H,18H2,1-4H3/t25-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JZXNHSPHHXUGLF-XNMGPUDCSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
476.17697855

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)C1(CC(=O)N(C1C2=CC=C(C=C2)OC)C3=CC=CC=C3)SC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)[C@]1(CC(=O)N([C@@H]1C2=CC=C(C=C2)OC)C3=CC=CC=C3)SC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
84.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.17697855

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
12  15  8
12  16  8
14  18  8
14  19  8
15  20  8
16  21  8
17  25  8
17  26  8
18  27  8
19  28  8
20  24  8
21  24  8
25  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  32  8
8  13  5
9  12  6

$$$$