71587027
  -OEChem-05062414522D

 75 79  0     1  0  0  0  0  0999 V2000
   13.9434   -1.3399    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    8.1006   -4.3310    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4340   -4.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970   -2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449   -0.7379    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1022   -2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -1.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    0.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6795    1.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390   -2.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4894   -1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7846   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233   -3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5028    2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728    3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5025    1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935    3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4258   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183   -4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2243   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5270   -1.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -3.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -4.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -3.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8928    2.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4295   -1.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8780    0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    1.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    1.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -1.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    0.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    2.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    3.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051    4.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412    4.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    0.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -1.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    3.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    0.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662   -5.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5426   -5.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704   -4.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108    4.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271    5.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 43  1  0  0  0  0
  4 20  2  0  0  0  0
  5 45  1  0  0  0  0
  6 45  2  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  2  0  0  0  0
  9 27  1  0  0  0  0
  9 31  1  0  0  0  0
  9 58  1  0  0  0  0
 10 25  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  1  0  0  0
 11 46  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 29  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 36  1  0  0  0  0
 27 29  2  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 28 38  1  0  0  0  0
 29 51  1  0  0  0  0
 30 37  1  0  0  0  0
 31 33  1  0  0  0  0
 31 37  2  0  0  0  0
 32 33  2  0  0  0  0
 32 39  1  0  0  0  0
 33 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 52  1  0  0  0  0
 35 53  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 36 40  1  0  0  0  0
 36 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 59  1  0  0  0  0
 38 60  1  0  0  0  0
 38 61  1  0  0  0  0
 38 62  1  0  0  0  0
 39 63  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
 40 66  1  0  0  0  0
 40 67  1  0  0  0  0
 40 68  1  0  0  0  0
 41 44  2  0  0  0  0
 41 69  1  0  0  0  0
 42 45  1  0  0  0  0
 42 70  1  0  0  0  0
 43 71  1  0  0  0  0
 43 72  1  0  0  0  0
 43 73  1  0  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
M  CHG  3   1   2   2  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71587027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/uAAAACAAAAAAAAAAAAAAAQIECBAAAAAAAAAAAAAAAAAAHgAQAAAADQyBgAICCALABACoAyTyTACAAAAgIgAICAEwAFgIBBYAgAAEEAAF4ACIgYOIyGCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;(E)-3-[(3R)-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;(E)-3-[(3R)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]-2-propenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;(<I>E</I>)-3-[(3<I>R</I>)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.1<SUP>5,8</SUP>.1<SUP>10,13</SUP>.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
magnesium;(E)-3-[(3R)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;(E)-3-[(3R)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxidanidyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;(E)-3-[(3R)-3-carbomethoxy-11-ethyl-12,17,21,26-tetramethyl-4-oxido-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]acrylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,10-14,31,36,42H,1,9H2,2-7H3,(H,40,41);/q;+2/p-2/b11-10+,22-12?,26-13?,27-14?,32-30?;/t31-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WZMKRJVWAQJDPX-YGWZQURHSA-L

> <PUBCHEM_EXACT_MASS>
610.2066618

> <PUBCHEM_MOLECULAR_FORMULA>
C35H30MgN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
610.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)C=CC(=O)[O-])C4=N3)C(=O)OC)[O-])C)C.[Mg+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)/C=C/C(=O)[O-])C4=N3)C(=O)OC)[O-])C)C.[Mg+2]

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
610.2066618

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
10  30  8
11  20  5
12  14  8
12  17  8
13  14  8
13  16  8
16  18  8
17  19  8
18  23  8
19  21  8
21  22  8
22  29  8
23  25  8
25  26  8
26  28  8
27  29  8
27  32  8
28  30  8
30  37  8
31  33  8
31  37  8
32  33  8
7  14  8
7  18  8
8  17  8
8  22  8
9  27  8
9  31  8

$$$$