PC-Compounds ::= {
{
id {
id cid 2973
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
29,
30,
30,
30,
31,
31,
31,
31,
32,
32,
32,
36,
36,
38,
39,
39,
39
},
aid2 {
9,
80,
12,
83,
33,
34,
35,
13,
84,
37,
38,
19,
33,
21,
34,
68,
25,
35,
75,
26,
37,
28,
38,
36,
81,
82,
16,
17,
40,
41,
19,
42,
43,
21,
44,
45,
20,
22,
46,
47,
48,
49,
25,
50,
51,
52,
53,
28,
54,
55,
24,
26,
56,
57,
27,
58,
59,
60,
61,
62,
63,
36,
64,
65,
66,
67,
30,
33,
69,
70,
35,
71,
72,
32,
34,
73,
74,
37,
76,
77,
78,
79,
39,
85,
86,
87
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
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
}
},
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
},
conformers {
{
x {
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{ 227846, 10, -4 },
{ 123923, 10, -4 },
{ 193205, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 219186, 10, -4 },
{ 2866, 10, -3 },
{ 132583, 10, -4 },
{ 184545, 10, -4 },
{ 89282, 10, -4 },
{ 227846, 10, -4 },
{ 3732, 10, -3 },
{ 279808, 10, -4 },
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 167224, 10, -4 },
{ 63301, 10, -4 },
{ 141244, 10, -4 },
{ 71962, 10, -4 },
{ 175885, 10, -4 },
{ 54641, 10, -4 },
{ 245167, 10, -4 },
{ 253827, 10, -4 },
{ 80622, 10, -4 },
{ 236506, 10, -4 },
{ 262487, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 201865, 10, -4 },
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{ 123923, 10, -4 },
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{ 97942, 10, -4 },
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{ 2866, 10, -3 },
{ 2, 10, 0 },
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{ 137258, 10, -4 },
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{ 171899, 10, -4 },
{ 17987, 10, -3 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 241181, 10, -4 },
{ 249152, 10, -4 },
{ 257812, 10, -4 },
{ 249842, 10, -4 },
{ 84607, 10, -4 },
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{ 240492, 10, -4 },
{ 232521, 10, -4 },
{ 258502, 10, -4 },
{ 266472, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 184545, 10, -4 },
{ 119248, 10, -4 },
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{ 233215, 10, -4 },
{ 31951, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
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{ -125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 87, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -87, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ -87, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 2869, 10, -4 },
{ -56, 10, -2 },
{ -7869, 10, -4 }
}
}
}
}
},
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 { 739, 10, 0 }
},
{
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 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 23
},
{
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 '00000371F07BBC000000000000000000000000000000000000000000
00000000000000000000001E00140800000800C18004020002D000000800011010000000000000
002000810800000000120080000400000016008000001500000000000000000000000000000000
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 "N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxo-butan
oyl]-hydroxy-amino]pentyl]-N'-(5-aminopentyl)-N'-hydroxy-butanediamide"
},
{
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-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-1,4-dioxobu
tyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide"
},
{
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-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-ox
obutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-
hydroxybutanediamide"
},
{
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-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutano
yl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide"
},
{
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
'-(5-azanylpentyl)-N-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidany
lidene-butanoyl]-oxidanyl-amino]pentyl]-N'-oxidanyl-butanediamide"
},
{
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 "N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-keto-buta
noyl]-hydroxy-amino]pentyl]-N'-(5-aminopentyl)-N'-hydroxy-succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12
-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H
,2-20,26H2,1H3,(H,27,33)(H,28,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UBQYURCVBFRUQT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "560.35336251"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H48N6O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "560.7"
},
{
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(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O
)O"
},
{
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(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O
)O"
},
{
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 { 206, 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 "560.35336251"
}
},
count {
heavy-atom 39,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}