PC-Compounds ::= {
{
id {
id cid 27424
},
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
},
element {
fe,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
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 3
},
{
aid 6,
value -1
},
{
aid 7,
value -1
},
{
aid 8,
value -1
}
}
},
bonds {
aid1 {
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
32,
32,
32,
33,
33,
33,
34,
34,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
41,
43,
44,
45,
45,
45,
47,
47,
47,
48,
48,
48,
49,
49,
49
},
aid2 {
30,
31,
35,
38,
18,
19,
20,
41,
42,
43,
44,
46,
23,
31,
61,
25,
30,
62,
26,
38,
69,
35,
39,
74,
34,
41,
36,
43,
37,
44,
40,
46,
79,
42,
45,
82,
24,
30,
50,
27,
51,
52,
28,
35,
53,
29,
31,
54,
34,
55,
56,
32,
57,
58,
33,
59,
60,
36,
63,
64,
37,
65,
66,
67,
68,
70,
71,
72,
73,
40,
42,
75,
76,
77,
78,
47,
48,
49,
46,
80,
81,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
order {
double,
double,
double,
double,
single,
single,
single,
double,
double,
double,
double,
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,
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 23,
above 14,
top 24,
bottom 30,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 28,
bottom 35,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 16,
top 29,
bottom 31,
below 54,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 149904, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 90622, 10, -4 },
{ 115263, 10, -4 },
{ 55536, 10, -4 },
{ 3732, 10, -3 },
{ 141244, 10, -4 },
{ 76066, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 64933, 10, -4 },
{ 3732, 10, -3 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 85862, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 76014, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 72594, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 132583, 10, -4 },
{ 6667, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 59009, 10, -4 },
{ 2, 10, 0 },
{ 141244, 10, -4 },
{ 95793, 10, -4 },
{ 91968, 10, -4 },
{ 85862, 10, -4 },
{ 646, 10, -2 },
{ 122624, 10, -4 },
{ 69908, 10, -4 },
{ 76014, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 109157, 10, -4 },
{ 113142, 10, -4 },
{ 97942, 10, -4 },
{ 66592, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 130029, 10, -4 },
{ 126044, 10, -4 },
{ 78794, 10, -4 },
{ 67515, 10, -4 },
{ 129292, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 117817, 10, -4 },
{ 121803, 10, -4 },
{ 75252, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 134704, 10, -4 },
{ 138689, 10, -4 },
{ 137953, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 106603, 10, -4 },
{ 62994, 10, -4 },
{ 5426, 10, -3 },
{ 55024, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 138144, 10, -4 },
{ 146613, 10, -4 },
{ 144344, 10, -4 }
},
y {
{ -31617, 10, -4 },
{ -11617, 10, -4 },
{ 13383, 10, -4 },
{ 18383, 10, -4 },
{ 18383, 10, -4 },
{ 26922, 10, -4 },
{ 3383, 10, -4 },
{ -26617, 10, -4 },
{ 43609, 10, -4 },
{ 18383, 10, -4 },
{ 28383, 10, -4 },
{ -46617, 10, -4 },
{ 43383, 10, -4 },
{ -1617, 10, -4 },
{ 3383, 10, -4 },
{ 3383, 10, -4 },
{ 28383, 10, -4 },
{ 30341, 10, -4 },
{ 13383, 10, -4 },
{ -31617, 10, -4 },
{ 28383, 10, -4 },
{ 33383, 10, -4 },
{ 3383, 10, -4 },
{ 1278, 10, -3 },
{ 13383, 10, -4 },
{ -1617, 10, -4 },
{ 14516, 10, -4 },
{ 18383, 10, -4 },
{ -11617, 10, -4 },
{ -1617, 10, -4 },
{ 3383, 10, -4 },
{ 13383, 10, -4 },
{ -16617, 10, -4 },
{ 23913, 10, -4 },
{ 18383, 10, -4 },
{ 18383, 10, -4 },
{ -26617, 10, -4 },
{ 13383, 10, -4 },
{ 33383, 10, -4 },
{ 18383, 10, -4 },
{ 40189, 10, -4 },
{ 28383, 10, -4 },
{ 18383, 10, -4 },
{ -41617, 10, -4 },
{ 28383, 10, -4 },
{ 33383, 10, -4 },
{ 46617, 10, -4 },
{ 13383, 10, -4 },
{ -46617, 10, -4 },
{ 8847, 10, -4 },
{ 13856, 10, -4 },
{ 1898, 10, -3 },
{ 9133, 10, -4 },
{ -5867, 10, -4 },
{ 1344, 10, -3 },
{ 8316, 10, -4 },
{ 23132, 10, -4 },
{ 23132, 10, -4 },
{ -1054, 10, -3 },
{ -17443, 10, -4 },
{ -7817, 10, -4 },
{ 283, 10, -4 },
{ 8633, 10, -4 },
{ 8633, 10, -4 },
{ -17694, 10, -4 },
{ -10791, 10, -4 },
{ 23913, 10, -4 },
{ 20357, 10, -4 },
{ 283, 10, -4 },
{ 23132, 10, -4 },
{ 23132, 10, -4 },
{ -2554, 10, -3 },
{ -32443, 10, -4 },
{ 31483, 10, -4 },
{ 38132, 10, -4 },
{ 38132, 10, -4 },
{ 12557, 10, -4 },
{ 1946, 10, -3 },
{ 31483, 10, -4 },
{ 23633, 10, -4 },
{ 23633, 10, -4 },
{ 39583, 10, -4 },
{ 51367, 10, -4 },
{ 50602, 10, -4 },
{ 41868, 10, -4 },
{ 18752, 10, -4 },
{ 10283, 10, -4 },
{ 8014, 10, -4 },
{ -51986, 10, -4 },
{ -49717, 10, -4 },
{ -41248, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
23,
25,
26
},
aid2 {
50,
53,
54
}
}
}
}
}
},
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 { 12, 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 "2021.10.14"
},
value ival 12
},
{
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 6
},
{
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 12
},
{
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 '00000371F07BFC000000002000000000000000000000000000000000
00000000000000000000001E00140000000828C18004020002D000000800011010000000000000
002000818800000040120080201400000016008000001801000000000000000000000000000000
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 "ferric;N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,1
2,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxido-acetami
de"
},
{
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 "N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18
-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide;iron(
3+)"
},
{
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 "N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,1
2,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoa
cetamide;iron(3+)"
},
{
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 "N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18
-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide;iron(
3+)"
},
{
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 "N-[3-[5,8-bis[3-[ethanoyl(oxidanidyl)amino]propyl]-3,6,9,1
2,15,18-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-
N-oxidanidyl-ethanamide;iron(3+)"
},
{
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 "ferric;N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,1
2,15,18-hexaketo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxido-acetam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-
14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)
32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H
,31,42)(H,32,45)(H,33,44);/q-3;+3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GGUNGDGGXMHBMJ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "740.230228"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H42FeN9O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "740.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)
CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)
CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3]"
},
{
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 { 305, 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 "740.230228"
}
},
count {
heavy-atom 49,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 729
}
}
}