PC-Compounds ::= {
{
id {
id cid 44142695
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
26,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
40,
41,
42,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48
},
aid2 {
21,
22,
27,
28,
43,
45,
44,
46,
43,
44,
19,
21,
57,
20,
22,
58,
23,
29,
59,
24,
30,
60,
25,
29,
26,
30,
27,
31,
63,
28,
32,
64,
18,
19,
49,
50,
20,
51,
52,
53,
54,
55,
56,
23,
24,
25,
26,
27,
28,
61,
62,
33,
35,
34,
36,
39,
65,
40,
66,
41,
67,
42,
68,
39,
41,
43,
40,
42,
44,
69,
70,
71,
72,
47,
73,
74,
48,
75,
76,
77,
78,
79,
80,
81,
82
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 65661, 10, -4 },
{ 11976, 10, -3 },
{ 54641, 10, -4 },
{ 130779, 10, -4 },
{ 2866, 10, -3 },
{ 15676, 10, -3 },
{ 45981, 10, -4 },
{ 13944, 10, -3 },
{ 71013, 10, -4 },
{ 114408, 10, -4 },
{ 50981, 10, -4 },
{ 13444, 10, -3 },
{ 37891, 10, -4 },
{ 14753, 10, -3 },
{ 3732, 10, -3 },
{ 1481, 10, -2 },
{ 87955, 10, -4 },
{ 97465, 10, -4 },
{ 80524, 10, -4 },
{ 104897, 10, -4 },
{ 63582, 10, -4 },
{ 121839, 10, -4 },
{ 54071, 10, -4 },
{ 13135, 10, -3 },
{ 45981, 10, -4 },
{ 13944, 10, -3 },
{ 45981, 10, -4 },
{ 13944, 10, -3 },
{ 40981, 10, -4 },
{ 14444, 10, -3 },
{ 3732, 10, -3 },
{ 1481, 10, -2 },
{ 2866, 10, -3 },
{ 13944, 10, -3 },
{ 45981, 10, -4 },
{ 15676, 10, -3 },
{ 3732, 10, -3 },
{ 1481, 10, -2 },
{ 2866, 10, -3 },
{ 13944, 10, -3 },
{ 45981, 10, -4 },
{ 15676, 10, -3 },
{ 3732, 10, -3 },
{ 1481, 10, -2 },
{ 2866, 10, -3 },
{ 15676, 10, -3 },
{ 2, 10, 0 },
{ 16542, 10, -3 },
{ 90866, 10, -4 },
{ 83069, 10, -4 },
{ 94555, 10, -4 },
{ 102351, 10, -4 },
{ 77613, 10, -4 },
{ 85409, 10, -4 },
{ 107808, 10, -4 },
{ 100011, 10, -4 },
{ 69724, 10, -4 },
{ 115697, 10, -4 },
{ 54625, 10, -4 },
{ 130795, 10, -4 },
{ 37336, 10, -4 },
{ 148084, 10, -4 },
{ 31951, 10, -4 },
{ 153469, 10, -4 },
{ 23291, 10, -4 },
{ 13407, 10, -3 },
{ 5135, 10, -3 },
{ 16213, 10, -3 },
{ 23291, 10, -4 },
{ 13407, 10, -3 },
{ 5135, 10, -3 },
{ 16213, 10, -3 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 15464, 10, -3 },
{ 150654, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 16852, 10, -3 },
{ 17079, 10, -3 },
{ 16232, 10, -3 }
},
y {
{ -18529, 10, -4 },
{ 18529, 10, -4 },
{ -26535, 10, -4 },
{ 26535, 10, -4 },
{ -71535, 10, -4 },
{ 71535, 10, -4 },
{ -71535, 10, -4 },
{ 71535, 10, -4 },
{ -2056, 10, -4 },
{ 2056, 10, -4 },
{ 3853, 10, -4 },
{ -3853, 10, -4 },
{ -5657, 10, -4 },
{ 5657, 10, -4 },
{ -26535, 10, -4 },
{ 26535, 10, -4 },
{ 1545, 10, -4 },
{ -1545, 10, -4 },
{ -5146, 10, -4 },
{ 5146, 10, -4 },
{ -8747, 10, -4 },
{ 8747, 10, -4 },
{ -5657, 10, -4 },
{ 5657, 10, -4 },
{ -11535, 10, -4 },
{ 11535, 10, -4 },
{ -21535, 10, -4 },
{ 21535, 10, -4 },
{ 3853, 10, -4 },
{ -3853, 10, -4 },
{ -36535, 10, -4 },
{ 36535, 10, -4 },
{ -41535, 10, -4 },
{ 41535, 10, -4 },
{ -41535, 10, -4 },
{ 41535, 10, -4 },
{ -56535, 10, -4 },
{ 56535, 10, -4 },
{ -51535, 10, -4 },
{ 51535, 10, -4 },
{ -51535, 10, -4 },
{ 51535, 10, -4 },
{ -66535, 10, -4 },
{ 66535, 10, -4 },
{ -81535, 10, -4 },
{ 81535, 10, -4 },
{ -86535, 10, -4 },
{ 86535, 10, -4 },
{ 7019, 10, -4 },
{ 5362, 10, -4 },
{ -7019, 10, -4 },
{ -5362, 10, -4 },
{ -1062, 10, -3 },
{ -8963, 10, -4 },
{ 1062, 10, -3 },
{ 8963, 10, -4 },
{ 4008, 10, -4 },
{ -4008, 10, -4 },
{ 8869, 10, -4 },
{ -8869, 10, -4 },
{ 8869, 10, -4 },
{ -8869, 10, -4 },
{ -23435, 10, -4 },
{ 23435, 10, -4 },
{ -38435, 10, -4 },
{ 38435, 10, -4 },
{ -38435, 10, -4 },
{ 38435, 10, -4 },
{ -54635, 10, -4 },
{ 54635, 10, -4 },
{ -54635, 10, -4 },
{ 54635, 10, -4 },
{ -87361, 10, -4 },
{ -80458, 10, -4 },
{ 87361, 10, -4 },
{ 80458, 10, -4 },
{ -81166, 10, -4 },
{ -89635, 10, -4 },
{ -91904, 10, -4 },
{ 81166, 10, -4 },
{ 89635, 10, -4 },
{ 91904, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
13,
14,
14,
23,
24,
31,
31,
32,
32,
33,
34,
35,
36,
37,
37,
38,
38
},
aid2 {
23,
29,
24,
30,
25,
29,
26,
30,
25,
26,
33,
35,
34,
36,
39,
40,
41,
42,
39,
41,
40,
42
}
}
}
}
}
},
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 { 104, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 17
},
{
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 '00000371F07FFC00000000000000000000000000000162C000003060
0000000000000001F400001E00100000000C08E19E0637D896C99400A80325F37C0082802DB712
A009D981A87CC8886E3AC0FDB99631886CD603C8E9E79DD9239E08000000000000001000000000
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 "ethyl
4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amin
o]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate"
},
{
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 "4-[[[5-[[4-[[[4-[(4-ethoxycarbonylanilino)-oxomethyl]-1H-i
midazol-5-yl]-oxomethyl]amino]butylamino]-oxomethyl]-1H-imidazol-4-yl]-oxometh
yl]amino]benzoic acid ethyl ester"
},
{
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 "ethyl
4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazole-5-carbon
yl]amino]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate"
},
{
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 "ethyl
4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amin
o]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate"
},
{
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 "ethyl
4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazol-5-yl]carbonylami
no]butylcarbamoyl]-1H-imidazol-4-yl]carbonylamino]benzoate"
},
{
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 "4-[[5-[4-[[4-[(4-carbethoxyphenyl)carbamoyl]-1H-imidazole-
5-carbonyl]amino]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H34N8O8/c1-3-47-31(45)19-7-11-21(12-8-19)39-29
(43)25-23(35-17-37-25)27(41)33-15-5-6-16-34-28(42)24-26(38-18-36-24)30(44)40-2
2-13-9-20(10-14-22)32(46)48-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3,(H,33,41)(H,34,
42)(H,35,37)(H,36,38)(H,39,43)(H,40,44)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PKUCAMOFKFWSIG-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 { 26, 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 "658.24996007"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H34N8O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "658.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCNC(=O)C3=C
(N=CN3)C(=O)NC4=CC=C(C=C4)C(=O)OCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCNC(=O)C3=C
(N=CN3)C(=O)NC4=CC=C(C=C4)C(=O)OCC"
},
{
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 { 226, 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 "658.24996007"
}
},
count {
heavy-atom 48,
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
}
}
}