146673261
  -OEChem-07152006092D

110114  0     1  0  0  0  0  0999 V2000
    5.8996   -0.2563    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    5.6525    1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5256   -0.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742    2.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.2437    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    5.0333   -0.7567    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.7656    0.2437    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.9157   -1.2978    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.1502    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.0336    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4403    2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6996    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6657    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9250    4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3385    3.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6718    4.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 35  2  0  0  0  0
  3 41  1  0  0  0  0
  3 46  1  0  0  0  0
  4 41  2  0  0  0  0
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 26 34  1  6  0  0  0
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 30 40  1  0  0  0  0
 31 38  1  0  0  0  0
 32 35  1  0  0  0  0
 32 41  1  6  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 42  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 36 43  2  0  0  0  0
 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 44  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 42 45  1  0  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 47 48  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 49  2  0  0  0  0
 48 94  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 95  1  0  0  0  0
 50 96  1  0  0  0  0
 51 97  1  0  0  0  0
 51 98  1  0  0  0  0
 51 99  1  0  0  0  0
 52 53  1  0  0  0  0
 52100  1  0  0  0  0
 52101  1  0  0  0  0
 53 54  1  0  0  0  0
 53102  1  0  0  0  0
 53103  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54104  1  0  0  0  0
 55105  1  0  0  0  0
 55106  1  0  0  0  0
 55107  1  0  0  0  0
 56108  1  0  0  0  0
 56109  1  0  0  0  0
 56110  1  0  0  0  0
M  CHG  6   1   2   7   1   8  -1   9  -1  10  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
146673261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAACAAAAAAAAAAFgAAAeLECBAgQIEABAgWAECBgAAAHgAYAAAADQyhngICiJLqFACoA6TyTACCgCAlAiIYuCEwRNgIJH7ItZGGEYhk8ADI6Ue82fOegAAAAAAAAAAAAAAAAAAAASAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;[(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxo-propyl]-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-16-vinyl-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;[(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;[(1<I>Z</I>,3<I>R</I>,9<I>Z</I>,13<I>Z</I>,19<I>Z</I>,21<I>S</I>,22<I>S</I>)-22-[3-[(<I>Z</I>)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.1<SUP>5,8</SUP>.1<SUP>10,13</SUP>.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide

> <PUBCHEM_IUPAC_NAME>
magnesium;[(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;[(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxidanylidene-propyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxidanylidene-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;[(1Z,3R,9Z,13Z,19Z,21S,22S)-3-carbomethoxy-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-keto-propyl]-11-ethyl-4-keto-12,17,21,26-tetramethyl-16-vinyl-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H55N5O5.Mg/c1-11-29-25(6)33-22-37-30(12-2)27(8)36(50(37)46)21-34-26(7)31(16-17-38(51)55-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(53)54-10)44(52)39-28(9)32(49-43(39)40)20-35(29)47-33;/h12,18,20-23,26,31,41,46,50H,2,11,13-17,19H2,1,3-10H3,(H-,48,49,52);/q-2;+2/p-1/b24-18-,33-22-,34-21-,35-20-;/t26-,31-,41+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCZQJKAACLIAHQ-WXDHVCOPSA-M

> <PUBCHEM_EXACT_MASS>
768.397537

> <PUBCHEM_MOLECULAR_FORMULA>
C45H54MgN5O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
769.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=CC3=C(C(=C([NH+]3[NH-])C=C4C(C(C(=C5C(C(=O)C6=C5[N-]C(=C6C)C=C1[N-]2)C(=O)OC)[N-]4)CCC(=O)OCC=C(C)CCCC(C)C)C)C)C=C)C.[Mg+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC\1=C(/C/2=C/C3=C(C(=C([NH+]3[NH-])/C=C\4/[C@H]([C@@H](/C(=C/5\[C@H](C(=O)C6=C5[N-]C(=C6C)/C=C1\[N-]2)C(=O)OC)/[N-]4)CCC(=O)OC/C=C(/C)\CCCC(C)C)C)C)C=C)C.[Mg+2]

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
768.397537

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  10  7
1  11  7
1  7  7
1  8  7
1  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  21  8
11  17  8
11  20  8
16  29  8
17  28  8
20  30  8
21  31  8
24  37  5
26  34  6
28  30  8
29  31  8
32  41  6

$$$$
