54637371
  -OEChem-05072418012D

 72 75  0     1  0  0  0  0  0999 V2000
    2.0000   -2.4364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.2422   -0.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8296   -1.1423    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.3385    1.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5934   -2.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 17  3  1  1  0  0  0
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 21 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54637371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
934

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABEAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAHgYQQAAADT7h2CYyx4PABAKIAiVSUHDCCBAlJwAIiBkObsgOJjbFt5uHOWjm9hHY6Ye8yCCOAEIAQAAIAAAAhACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4<I>R</I>,7<I>R</I>,8<I>S</I>)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-11-keto-8-methoxy-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34ClN3O6S/c1-17-14-31(38(34,35)22-10-7-20(28)8-11-22)18(2)16-37-24-12-9-21(29-26(32)19-5-6-19)13-23(24)27(33)30(3)15-25(17)36-4/h7-13,17-19,25H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18-,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ITQLYTYBGUSODK-QJMRKGMQSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
563.1856847

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34ClN3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
564.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(CC1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
563.1856847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  21  5
19  23  6
24  29  8
24  31  8
25  34  8
25  35  8
26  28  8
26  29  8
28  32  8
17  3  5
31  32  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$