PC-Compounds ::= {
{
id {
id cid 16717692
},
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
},
element {
cu,
na,
na,
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,
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 2,
value 1
},
{
aid 3,
value 1
},
{
aid 5,
value -1
},
{
aid 7,
value -1
},
{
aid 9,
value -1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
},
{
aid 12,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
27,
28,
29,
29,
30,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45
},
aid2 {
9,
10,
11,
12,
31,
39,
39,
46,
46,
13,
16,
14,
17,
18,
20,
21,
22,
15,
19,
15,
25,
23,
24,
26,
27,
28,
26,
29,
24,
31,
30,
32,
28,
33,
30,
34,
31,
39,
47,
36,
27,
35,
48,
38,
49,
32,
37,
50,
40,
34,
41,
42,
43,
51,
52,
53,
54,
55,
44,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
45,
67,
46,
68,
69,
70,
71,
72,
73,
74
},
order {
complex,
complex,
complex,
complex,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single
}
},
stereo {
tetrahedral {
center 23,
above 15,
top 31,
bottom 39,
below 47,
parity any,
type tetrahedral
},
planar {
left 16,
ltop 9,
lbottom 24,
right 26,
rtop 18,
rbottom 48,
parity same,
type planar
},
planar {
left 21,
ltop 12,
lbottom 33,
right 28,
rtop 17,
rbottom 49,
parity same,
type planar
},
planar {
left 22,
ltop 12,
lbottom 34,
right 30,
rtop 20,
rbottom 50,
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
},
conformers {
{
x {
{ 65691, 10, -4 },
{ 137796, 10, -4 },
{ 111914, 10, -4 },
{ 79191, 10, -4 },
{ 101985, 10, -4 },
{ 104041, 10, -4 },
{ 129136, 10, -4 },
{ 120475, 10, -4 },
{ 65908, 10, -4 },
{ 80035, 10, -4 },
{ 51763, 10, -4 },
{ 65594, 10, -4 },
{ 73453, 10, -4 },
{ 8569, 10, -3 },
{ 82872, 10, -4 },
{ 58362, 10, -4 },
{ 85375, 10, -4 },
{ 46424, 10, -4 },
{ 70618, 10, -4 },
{ 46424, 10, -4 },
{ 73453, 10, -4 },
{ 58049, 10, -4 },
{ 88119, 10, -4 },
{ 61198, 10, -4 },
{ 94495, 10, -4 },
{ 49259, 10, -4 },
{ 94495, 10, -4 },
{ 82556, 10, -4 },
{ 3732, 10, -3 },
{ 48945, 10, -4 },
{ 78485, 10, -4 },
{ 3732, 10, -3 },
{ 70303, 10, -4 },
{ 60883, 10, -4 },
{ 103155, 10, -4 },
{ 55312, 10, -4 },
{ 2866, 10, -3 },
{ 102452, 10, -4 },
{ 98048, 10, -4 },
{ 29362, 10, -4 },
{ 76059, 10, -4 },
{ 54955, 10, -4 },
{ 111815, 10, -4 },
{ 2, 10, 0 },
{ 58966, 10, -4 },
{ 120475, 10, -4 },
{ 91397, 10, -4 },
{ 44702, 10, -4 },
{ 86722, 10, -4 },
{ 44597, 10, -4 },
{ 99169, 10, -4 },
{ 10714, 10, -3 },
{ 50299, 10, -4 },
{ 51662, 10, -4 },
{ 60324, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 106207, 10, -4 },
{ 107386, 10, -4 },
{ 98698, 10, -4 },
{ 33116, 10, -4 },
{ 24428, 10, -4 },
{ 25608, 10, -4 },
{ 81129, 10, -4 },
{ 79628, 10, -4 },
{ 70989, 10, -4 },
{ 48793, 10, -4 },
{ 1158, 10, -2 },
{ 10783, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 65128, 10, -4 },
{ 5529, 10, -3 }
},
y {
{ -101, 10, -3 },
{ -10387, 10, -4 },
{ -36664, 10, -4 },
{ -4418, 10, -3 },
{ -35477, 10, -4 },
{ -18279, 10, -4 },
{ -5387, 10, -4 },
{ -20387, 10, -4 },
{ -13875, 10, -4 },
{ -992, 10, -4 },
{ -992, 10, -4 },
{ 11892, 10, -4 },
{ -19531, 10, -4 },
{ -7906, 10, -4 },
{ -17011, 10, -4 },
{ -19846, 10, -4 },
{ 6552, 10, -4 },
{ -8222, 10, -4 },
{ -28635, 10, -4 },
{ 6238, 10, -4 },
{ 18177, 10, -4 },
{ 17862, 10, -4 },
{ -25098, 10, -4 },
{ -28635, 10, -4 },
{ -5387, 10, -4 },
{ -17011, 10, -4 },
{ 4031, 10, -4 },
{ 15341, 10, -4 },
{ -5701, 10, -4 },
{ 15341, 10, -4 },
{ -34205, 10, -4 },
{ 3717, 10, -4 },
{ 26966, 10, -4 },
{ 26966, 10, -4 },
{ -10387, 10, -4 },
{ -36719, 10, -4 },
{ -10701, 10, -4 },
{ 10087, 10, -4 },
{ -26285, 10, -4 },
{ 9772, 10, -4 },
{ 35143, 10, -4 },
{ 35019, 10, -4 },
{ -5387, 10, -4 },
{ -5701, 10, -4 },
{ 4418, 10, -3 },
{ -10387, 10, -4 },
{ -19835, 10, -4 },
{ -21216, 10, -4 },
{ 19933, 10, -4 },
{ 19762, 10, -4 },
{ -15136, 10, -4 },
{ -15136, 10, -4 },
{ -3307, 10, -3 },
{ -41731, 10, -4 },
{ -40368, 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 },
{ 31574, 10, -4 },
{ 40213, 10, -4 },
{ 38712, 10, -4 },
{ 34333, 10, -4 },
{ -638, 10, -4 },
{ -637, 10, -4 },
{ -331, 10, -4 },
{ -2601, 10, -4 },
{ -1107, 10, -3 },
{ 44866, 10, -4 },
{ 49173, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
16,
17,
18,
19,
20,
21,
22,
23,
25,
29,
33
},
aid2 {
13,
16,
14,
17,
18,
20,
21,
22,
19,
25,
24,
27,
29,
24,
32,
33,
34,
39,
27,
32,
34
}
}
}
}
}
},
charge -4,
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 { 151, 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 0
},
{
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 4
},
{
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 '00000371E07FB830000000040000000000000000000162C408102040
8100000010005881E000001E00000000000D0C819E00028892081000A803A4F24C008280202102
200898213044D808207EC8909184000864E000C8C907BCD9F39E80000000000000000000000000
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 "disodium;(8Z,14Z,18Z)-22-(2-carboxylatoethyl)-11-ethyl-12,
17,21,26-tetramethyl-4-oxo-16-vinyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,
8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-c
arboxylate;copper"
},
{
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 "disodium;(8Z,14Z,18Z)-22-(2-carboxylatoethyl)-16-ethenyl-1
1-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.1
5,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3
-carboxylate;copper"
},
{
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 "disodium;(8Z,14Z,18Z)-22-(2-carboxyla
toethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazan
idahexacyclo[18.2.1.15,8.110,13.115,18.0
2,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-carboxylate;
copper"
},
{
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 "disodium;(8Z,14Z,18Z)-22-(2-carboxylatoethyl)-16-ethenyl-1
1-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.1
5,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3
-carboxylate;copper"
},
{
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 "disodium;copper;(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,
26-tetramethyl-22-(3-oxidanidyl-3-oxidanylidene-propyl)-4-oxidanylidene-7,23,2
4,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5
(26),8,10,12,14,16,18,20-decaene-3-carboxylate"
},
{
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 "disodium;(8Z,14Z,18Z)-22-(2-carboxylatoethyl)-11-ethyl-4-k
eto-12,17,21,26-tetramethyl-16-vinyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15
,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-
carboxylate;copper"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C34H33N4O5.Cu.2Na/c1-7-18-14(3)21-11-23-16(5)20(9
-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2
)15(4)22(36-26)12-25(18)35-21;;;/h7,11-13,30H,1,8-10H2,2-6H3,(H5-,35,36,37,38,
39,40,41,42,43);;;/q-1;;2*+1/p-5/b21-11-,22-12?,23-11?,24-13-,25-12-,26-13?,31
-29?;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XSEXFOMVYDMIDW-WSXKCGQDSA-I"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "681.115106"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H28CuN4Na2O5-4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "682.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=C(C(=C([N-]5)C=C6C(=C
(C(=CC(=C1C)[N-]2)[N-]6)C=C)C)C)CCC(=O)[O-])C(=O)[O-])C.[Na+].[Na+].[Cu]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C2/C=C\3/C(=C4C(=O)C(C(=C4[N-]3)C5=C(C(=C([N-]5)/C=C\
6/C(=C(/C(=C/C(=C1C)[N-]2)/[N-]6)C=C)C)C)CCC(=O)[O-])C(=O)[O-])C.[Na+].[Na+].[
Cu]"
},
{
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 { 101, 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 "681.115106"
}
},
count {
heavy-atom 46,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers 15
}
}
}