PC-Compounds ::= {
{
id {
id cid 70680578
},
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
mg,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 8,
value -1
},
{
aid 9,
value -1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
30,
31,
31,
31,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
41,
41,
41,
42,
42,
42,
43,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50
},
aid2 {
8,
9,
10,
11,
32,
40,
46,
40,
43,
44,
47,
44,
12,
14,
18,
19,
16,
22,
23,
24,
13,
17,
15,
31,
51,
15,
28,
36,
52,
17,
25,
26,
20,
27,
21,
30,
21,
35,
53,
37,
54,
27,
29,
28,
33,
30,
34,
29,
32,
32,
40,
55,
56,
57,
38,
58,
39,
59,
60,
34,
41,
43,
42,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
44,
72,
73,
74,
75,
76,
77,
78,
79,
45,
80,
81,
82,
83,
84,
85,
48,
86,
87,
49,
88,
89,
50,
90,
91,
92,
93,
94
},
order {
ionic,
ionic,
ionic,
ionic,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 12,
top 31,
bottom 15,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 14,
bottom 36,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 21,
bottom 35,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 20,
bottom 37,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 17,
top 40,
bottom 32,
below 55,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 8,
lbottom 13,
right 17,
rtop 16,
rbottom 26,
parity same,
type planar
},
planar {
left 14,
ltop 8,
lbottom 15,
right 28,
rtop 23,
rbottom 57,
parity same,
type planar
},
planar {
left 18,
ltop 9,
lbottom 20,
right 27,
rtop 22,
rbottom 56,
parity same,
type planar
},
planar {
left 19,
ltop 9,
lbottom 21,
right 30,
rtop 24,
rbottom 58,
parity same,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
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{ 79191, 10, -4 },
{ 101985, 10, -4 },
{ 104041, 10, -4 },
{ 45016, 10, -4 },
{ 129136, 10, -4 },
{ 120475, 10, -4 },
{ 80035, 10, -4 },
{ 51763, 10, -4 },
{ 65908, 10, -4 },
{ 65594, 10, -4 },
{ 8569, 10, -3 },
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{ 3732, 10, -3 },
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{ 169146, 10, -4 },
{ 160677, 10, -4 }
},
y {
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{ -18279, 10, -4 },
{ 33913, 10, -4 },
{ -5387, 10, -4 },
{ -20387, 10, -4 },
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{ -992, 10, -4 },
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{ -25098, 10, -4 },
{ -17011, 10, -4 },
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{ -28635, 10, -4 },
{ 15341, 10, -4 },
{ -10387, 10, -4 },
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{ 26966, 10, -4 },
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{ 35143, 10, -4 },
{ -5701, 10, -4 },
{ 35019, 10, -4 },
{ -10387, 10, -4 },
{ 4418, 10, -3 },
{ -36664, 10, -4 },
{ -10387, 10, -4 },
{ -5387, 10, -4 },
{ -10388, 10, -4 },
{ -5388, 10, -4 },
{ -1154, 10, -3 },
{ 10119, 10, -4 },
{ -11851, 10, -4 },
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{ -19835, 10, -4 },
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{ 19933, 10, -4 },
{ 19762, 10, -4 },
{ -15136, 10, -4 },
{ -15136, 10, -4 },
{ -1545, 10, -3 },
{ -1545, 10, -3 },
{ 5153, 10, -4 },
{ 13842, 10, -4 },
{ 15021, 10, -4 },
{ 14706, 10, -4 },
{ 13526, 10, -4 },
{ 4838, 10, -4 },
{ -3307, 10, -3 },
{ -41731, 10, -4 },
{ -40368, 10, -4 },
{ -638, 10, -4 },
{ -637, 10, -4 },
{ 31574, 10, -4 },
{ 40213, 10, -4 },
{ 38712, 10, -4 },
{ -331, 10, -4 },
{ -2601, 10, -4 },
{ -1107, 10, -3 },
{ 41693, 10, -4 },
{ 49859, 10, -4 },
{ 46666, 10, -4 },
{ -42821, 10, -4 },
{ -374, 10, -2 },
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{ -15137, 10, -4 },
{ -638, 10, -4 },
{ -638, 10, -4 },
{ -15137, 10, -4 },
{ -15137, 10, -4 },
{ -10757, 10, -4 },
{ -2288, 10, -4 },
{ -18, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
10,
10,
11,
11,
13,
15,
16,
20,
21,
22,
23,
24,
25,
26,
33
},
aid2 {
16,
22,
23,
24,
31,
36,
25,
35,
37,
29,
33,
34,
29,
40,
34
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 15, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
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 "2021.05.07"
},
value binary '00000371F07FB8000000200000000000000000000001E2C58B102040
8100000016004081E000001E00000000000D0CA19E02028892081400A803A4F24C008280202502
200098213044D808207EC8959186018864E000C8C947BCD9F39E80000000000000000000000000
000001200001000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-22-(3-butoxy-3-oxo-propyl)-11-et
hyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.
110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-22-
(3-butoxy-3-oxopropyl)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetra
zanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,1
9-octaene-3-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21
S,22S)-16-acetyl-22-(3-butoxy-3-oxopropyl)-11-ethyl-12,17,21,26-
tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,1
9-octaene-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-22-(3-butoxy-3-oxopropyl)-11-eth
yl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.1
10,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;methyl
(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-22-(3-butoxy-3-oxidanylidene-propyl)-16-et
hanoyl-11-ethyl-12,17,21,26-tetramethyl-4-oxidanylidene-7,23,24,25-tetrazanida
hexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octa
ene-3-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-22-
(3-butoxy-3-keto-propyl)-11-ethyl-4-keto-12,17,21,26-tetramethyl-7,23,24,25-te
trazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,1
7,19-octaene-3-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H46N4O6.Mg/c1-9-11-14-49-31(45)13-12-24-19(4)2
6-15-27-20(5)32(22(7)44)30(41-27)17-25-18(3)23(10-2)29(40-25)16-28-21(6)33-37(
43-28)34(36(24)42-26)35(38(33)46)39(47)48-8;/h15-19,23-24,35H,9-14H2,1-8H3,(H2
-2,40,41,42,43,44,46);/q-2;+2/p-2/b26-15-,29-16-;/t18-,19+,23-,24+,35-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DIHQGLJUIDSTQJ-BICKCKTKSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "688.3111268"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H44MgN4O6-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "689.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCOC(=O)CCC1C(C2=CC3=C(C(=C([N-]3)C=C4C(C(C(=CC5=C(C6=C(
[N-]5)C(=C1[N-]2)C(C6=O)C(=O)OC)C)[N-]4)CC)C)C(=O)C)C)C.[Mg+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCOC(=O)CC[C@H]\1[C@@H](/C/2=C/C3=C(C(=C([N-]3)/C=C\4/[C
@@H]([C@H](/C(=C/C5=C(C6=C([N-]5)/C(=C1\[N-]2)/[C@H](C6=O)C(=O)OC)C)/[N-]4)CC)
C)C(=O)C)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 "2021.05.07"
},
value fval { 907, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "688.3111268"
}
},
count {
heavy-atom 50,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}