6438401
  -OEChem-08092309012D

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    8.9282    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5263    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3923    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1244    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6438401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAEAAAAAAAAAAAAEgAAAAAAAAAwYAAAAAAAAAABQAAAHgIQAAAADT7hmCYyDoLABACIAiHSGAKCCAAgJUAIiIHOC8gNZjuFsz+WMCAn1hGKqYfYyPCOIAAAIAAACABAAABAAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxy-phenyl)methyl]-3-isobutyl-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyl-2-oxiranyl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,6<I>R</I>,10<I>R</I>,13<I>E</I>,16<I>S</I>)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1<I>S</I>)-1-[(2<I>R</I>,3<I>R</I>)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <PUBCHEM_IUPAC_NAME>
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,6R,10R,13E,16S)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,6R,10R,13E,16S)-10-(3-chloro-4-methoxy-benzyl)-3-isobutyl-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31-,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PSNOPSMXOBPNNV-VVCTWANISA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
654.2707940

> <PUBCHEM_MOLECULAR_FORMULA>
C35H43ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
655.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C2C(O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
654.2707940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
40

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  6
15  50  5
16  19  8
16  20  8
19  23  8
12  2  6
13  2  5
20  24  8
23  26  8
24  26  8
25  27  5
33  39  5
35  37  6
40  41  8
40  42  8
41  43  8
42  44  8
43  45  8
44  45  8

$$$$
