PC-Compounds ::= {
{
id {
id cid 71587027
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
element {
mg,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 2,
value -1
},
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
2,
3,
3,
4,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
16,
16,
17,
18,
19,
19,
21,
21,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44
},
aid2 {
15,
20,
43,
20,
45,
45,
14,
18,
17,
22,
27,
31,
58,
25,
30,
12,
15,
20,
46,
14,
17,
14,
15,
16,
18,
24,
19,
23,
21,
34,
22,
35,
29,
25,
47,
48,
49,
50,
26,
28,
36,
29,
32,
30,
38,
51,
37,
33,
37,
33,
39,
41,
42,
52,
53,
54,
55,
40,
56,
57,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
44,
69,
45,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 20,
bottom 15,
below 46,
parity counterclockwise,
type tetrahedral
},
planar {
left 34,
ltop 19,
lbottom 52,
right 42,
rtop 70,
rbottom 45,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 139434, 10, -4 },
{ 81006, 10, -4 },
{ 9434, 10, -3 },
{ 10697, 10, -3 },
{ 131449, 10, -4 },
{ 121022, 10, -4 },
{ 67126, 10, -4 },
{ 81923, 10, -4 },
{ 66795, 10, -4 },
{ 5231, 10, -3 },
{ 9039, 10, -3 },
{ 84894, 10, -4 },
{ 72058, 10, -4 },
{ 75028, 10, -4 },
{ 80299, 10, -4 },
{ 62191, 10, -4 },
{ 87846, 10, -4 },
{ 59222, 10, -4 },
{ 97067, 10, -4 },
{ 97233, 10, -4 },
{ 97067, 10, -4 },
{ 87516, 10, -4 },
{ 49686, 10, -4 },
{ 56304, 10, -4 },
{ 46717, 10, -4 },
{ 37182, 10, -4 },
{ 75028, 10, -4 },
{ 37182, 10, -4 },
{ 84563, 10, -4 },
{ 46717, 10, -4 },
{ 58892, 10, -4 },
{ 71728, 10, -4 },
{ 61862, 10, -4 },
{ 105052, 10, -4 },
{ 105025, 10, -4 },
{ 29223, 10, -4 },
{ 49356, 10, -4 },
{ 29223, 10, -4 },
{ 77483, 10, -4 },
{ 2, 10, 0 },
{ 55935, 10, -4 },
{ 114258, 10, -4 },
{ 101183, 10, -4 },
{ 59946, 10, -4 },
{ 122243, 10, -4 },
{ 9527, 10, -3 },
{ 45324, 10, -4 },
{ 51292, 10, -4 },
{ 52654, 10, -4 },
{ 61316, 10, -4 },
{ 88928, 10, -4 },
{ 104295, 10, -4 },
{ 10878, 10, -3 },
{ 109959, 10, -4 },
{ 10127, 10, -3 },
{ 2587, 10, -3 },
{ 33777, 10, -4 },
{ 66811, 10, -4 },
{ 44972, 10, -4 },
{ 32978, 10, -4 },
{ 24289, 10, -4 },
{ 25469, 10, -4 },
{ 82553, 10, -4 },
{ 81051, 10, -4 },
{ 72412, 10, -4 },
{ 22396, 10, -4 },
{ 14282, 10, -4 },
{ 17604, 10, -4 },
{ 49773, 10, -4 },
{ 115015, 10, -4 },
{ 96662, 10, -4 },
{ 105426, 10, -4 },
{ 105704, 10, -4 },
{ 66108, 10, -4 },
{ 56271, 10, -4 }
},
y {
{ -13399, 10, -4 },
{ -4331, 10, -3 },
{ -4066, 10, -3 },
{ -28807, 10, -4 },
{ -7379, 10, -4 },
{ -21209, 10, -4 },
{ -12041, 10, -4 },
{ 1453, 10, -4 },
{ 14948, 10, -4 },
{ 1453, 10, -4 },
{ -23796, 10, -4 },
{ -15326, 10, -4 },
{ -275, 10, -2 },
{ -17965, 10, -4 },
{ -33335, 10, -4 },
{ -275, 10, -2 },
{ -5789, 10, -4 },
{ -18296, 10, -4 },
{ -3149, 10, -4 },
{ -31087, 10, -4 },
{ 6716, 10, -4 },
{ 9355, 10, -4 },
{ -15326, 10, -4 },
{ -35584, 10, -4 },
{ -6119, 10, -4 },
{ -3479, 10, -4 },
{ 21532, 10, -4 },
{ 6387, 10, -4 },
{ 18562, 10, -4 },
{ 9026, 10, -4 },
{ 21202, 10, -4 },
{ 30737, 10, -4 },
{ 30737, 10, -4 },
{ -9169, 10, -4 },
{ 12772, 10, -4 },
{ -9534, 10, -4 },
{ 18562, 10, -4 },
{ 12442, 10, -4 },
{ 38915, 10, -4 },
{ -5669, 10, -4 },
{ 38791, 10, -4 },
{ -5264, 10, -4 },
{ -47951, 10, -4 },
{ 47951, 10, -4 },
{ -11284, 10, -4 },
{ -19972, 10, -4 },
{ -19732, 10, -4 },
{ -31934, 10, -4 },
{ -40596, 10, -4 },
{ -39234, 10, -4 },
{ 22965, 10, -4 },
{ -15323, 10, -4 },
{ 7838, 10, -4 },
{ 16527, 10, -4 },
{ 17706, 10, -4 },
{ -14749, 10, -4 },
{ -13741, 10, -4 },
{ 8749, 10, -4 },
{ 22946, 10, -4 },
{ 17376, 10, -4 },
{ 16196, 10, -4 },
{ 7508, 10, -4 },
{ 35347, 10, -4 },
{ 43986, 10, -4 },
{ 42483, 10, -4 },
{ 5, 10, -3 },
{ -3272, 10, -4 },
{ -11387, 10, -4 },
{ 38106, 10, -4 },
{ 89, 10, -3 },
{ -52194, 10, -4 },
{ -52472, 10, -4 },
{ -43709, 10, -4 },
{ 48637, 10, -4 },
{ 52945, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
16,
17,
18,
19,
21,
22,
23,
25,
26,
27,
27,
28,
30,
31,
31,
32
},
aid2 {
14,
18,
17,
22,
27,
31,
25,
30,
20,
14,
17,
14,
16,
18,
19,
23,
21,
22,
29,
25,
26,
28,
29,
32,
30,
37,
33,
37,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 193, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07FB8000000200000000000000000000001020408100000
00000000000000000000001E00100000000D0C818002020802C00400A80324F24C008000002022
0008080130005808041600800004100005E00088818388C8608C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "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-y
l]prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "magnesium;(E)-3-[(3R)-16-ethenyl-11-ethyl-3-methoxycarbony
l-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"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "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]hexac
osa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "magnesium;(E)-3-[(3R)-16-ethenyl-11-ethyl-3-methoxycarbony
l-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"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "magnesium;(E)-3-[(3R)-16-ethenyl-11-ethyl-3-methoxycarbony
l-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-dodeca
en-22-yl]prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "magnesium;(E)-3-[(3R)-3-carbomethoxy-11-ethyl-12,17,21,26-
tetramethyl-4-oxido-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.11
5,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]a
crylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "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"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WZMKRJVWAQJDPX-YGWZQURHSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "610.2066618"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H30MgN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "610.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "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]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "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]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 139, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "610.2066618"
}
},
count {
heavy-atom 45,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}