25244281
  -OEChem-05092401502D

 72 77  0     0  0  0  0  0  0999 V2000
    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
    5.2310    0.1453    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
    8.4894   -1.5326    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
    7.2058   -2.7500    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
    9.0390   -2.3796    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
    8.0299   -3.3335    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
    4.6717   -0.6119    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
    4.6717    0.9026    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
    7.5028    2.1532    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
    3.7182    0.6387    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
    7.1728    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
    8.4563    1.8562    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
    4.9356    1.8562    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
   10.5025    1.2772    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
    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
    2.9223   -0.9534    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
    2.0000   -0.5669    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
   10.1183   -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
    4.5324   -1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470    0.0757    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
    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
    4.4972    2.2946    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
   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
   10.4295   -1.5323    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
    3.0007   -1.5684    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
    1.9216    0.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.9423    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
    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
  1 17  1  0  0  0  0
  2 33  1  0  0  0  0
  2 43  1  0  0  0  0
  3 33  2  0  0  0  0
  4 44  1  0  0  0  0
  5 44  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  8 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 30  2  0  0  0  0
 22 26  1  0  0  0  0
 22 32  2  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
 25 29  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 39  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 40  2  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
 38 41  2  0  0  0  0
 38 63  1  0  0  0  0
 39 42  2  0  0  0  0
 39 64  1  0  0  0  0
 40 44  1  0  0  0  0
 40 65  1  0  0  0  0
 41 66  1  0  0  0  0
 41 67  1  0  0  0  0
 42 68  1  0  0  0  0
 42 69  1  0  0  0  0
 43 70  1  0  0  0  0
 43 71  1  0  0  0  0
 43 72  1  0  0  0  0
M  CHG  2   1  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25244281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/uAAAAAAAAAAAAAAAAAAAAWIECBAAAAAAAAAAAAABgAAAHgAQAAAADAyBngICiJLJlACoAyTyTACCgCAhIiAImSEwRNgIJGbAsJGEEAhh8ADI6YcQgIAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-11,16-divinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[11,16-bis(ethenyl)-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(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]-2-propenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[11,16-bis(ethenyl)-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(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-3-[11,16-bis(ethenyl)-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(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[11,16-bis(ethenyl)-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(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3-carbomethoxy-12,17,21,26-tetramethyl-4-oxido-11,16-divinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl)acrylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H30N4O5/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/h8-14,36-37,42H,1-2H2,3-7H3,(H,40,41)/p-2/b11-10+,22-12?,23-13?,24-12?,25-14?,26-13?,27-14?,32-30?

> <PUBCHEM_IUPAC_INCHIKEY>
KJORBXKQFZXHBW-WHWHIXRESA-L

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
584.20597001

> <PUBCHEM_MOLECULAR_FORMULA>
C35H28N4O5-2

> <PUBCHEM_MOLECULAR_WEIGHT>
584.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC3=C(C4=C(C(=C(C4=N3)C5=NC(=CC6=C(C(=C(N6)C=C1N2)C=C)C)C(=C5C=CC(=O)[O-])C)C(=O)OC)[O-])C)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC3=C(C4=C(C(=C(C4=N3)C5=NC(=CC6=C(C(=C(N6)C=C1N2)C=C)C)C(=C5/C=C/C(=O)[O-])C)C(=O)OC)[O-])C)C=C

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.20597001

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
10  15  8
11  12  8
12  17  8
14  18  8
15  17  8
16  23  8
18  20  8
19  23  8
19  27  8
20  21  8
21  30  8
22  26  8
22  32  8
24  28  8
24  30  8
25  29  8
25  32  8
26  27  8
28  29  8
6  11  8
6  16  8
7  19  8
7  22  8
8  14  8
8  21  8
9  24  8
9  25  8

$$$$