PC-Compounds ::= {
{
id {
id cid 26818
},
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,
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,
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,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
32,
34,
42,
86,
43,
87,
42,
43,
12,
14,
52,
15,
18,
53,
11,
32,
58,
17,
34,
59,
13,
24,
44,
16,
20,
14,
45,
46,
22,
16,
21,
47,
48,
19,
25,
49,
19,
23,
50,
51,
22,
26,
23,
27,
31,
33,
28,
30,
29,
36,
35,
54,
55,
37,
56,
57,
32,
39,
34,
38,
40,
60,
61,
62,
63,
64,
65,
66,
67,
42,
68,
69,
70,
71,
72,
43,
73,
74,
41,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
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 11,
above 9,
top 13,
bottom 24,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 19,
bottom 25,
below 49,
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
},
conformers {
{
x {
{ 34557, 10, -4 },
{ 140162, 10, -4 },
{ 7838, 10, -3 },
{ 51101, 10, -4 },
{ 92392, 10, -4 },
{ 52912, 10, -4 },
{ 69759, 10, -4 },
{ 98574, 10, -4 },
{ 45772, 10, -4 },
{ 122561, 10, -4 },
{ 44727, 10, -4 },
{ 77849, 10, -4 },
{ 52158, 10, -4 },
{ 61669, 10, -4 },
{ 89439, 10, -4 },
{ 8736, 10, -3 },
{ 114471, 10, -4 },
{ 97529, 10, -4 },
{ 10496, 10, -3 },
{ 74759, 10, -4 },
{ 82747, 10, -4 },
{ 64759, 10, -4 },
{ 87747, 10, -4 },
{ 34945, 10, -4 },
{ 117561, 10, -4 },
{ 80637, 10, -4 },
{ 72802, 10, -4 },
{ 29945, 10, -4 },
{ 127561, 10, -4 },
{ 30878, 10, -4 },
{ 58881, 10, -4 },
{ 36636, 10, -4 },
{ 8368, 10, -3 },
{ 130651, 10, -4 },
{ 76569, 10, -4 },
{ 111683, 10, -4 },
{ 66924, 10, -4 },
{ 133439, 10, -4 },
{ 2, 10, 0 },
{ 20933, 10, -4 },
{ 143384, 10, -4 },
{ 82447, 10, -4 },
{ 56979, 10, -4 },
{ 50515, 10, -4 },
{ 47272, 10, -4 },
{ 55069, 10, -4 },
{ 93556, 10, -4 },
{ 88222, 10, -4 },
{ 113501, 10, -4 },
{ 100075, 10, -4 },
{ 107871, 10, -4 },
{ 69759, 10, -4 },
{ 103944, 10, -4 },
{ 84944, 10, -4 },
{ 85777, 10, -4 },
{ 74511, 10, -4 },
{ 6723, 10, -3 },
{ 51141, 10, -4 },
{ 122561, 10, -4 },
{ 30445, 10, -4 },
{ 36894, 10, -4 },
{ 63897, 10, -4 },
{ 55237, 10, -4 },
{ 53865, 10, -4 },
{ 78016, 10, -4 },
{ 81158, 10, -4 },
{ 89344, 10, -4 },
{ 72262, 10, -4 },
{ 71429, 10, -4 },
{ 116699, 10, -4 },
{ 108039, 10, -4 },
{ 106667, 10, -4 },
{ 65215, 10, -4 },
{ 72497, 10, -4 },
{ 135148, 10, -4 },
{ 127866, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 20285, 10, -4 },
{ 14767, 10, -4 },
{ 21581, 10, -4 },
{ 142736, 10, -4 },
{ 14955, 10, -3 },
{ 144032, 10, -4 },
{ 82024, 10, -4 },
{ 44935, 10, -4 }
},
y {
{ 24188, 10, -4 },
{ -36783, 10, -4 },
{ 40755, 10, -4 },
{ -376, 10, -2 },
{ 30574, 10, -4 },
{ -20375, 10, -4 },
{ -9085, 10, -4 },
{ -20146, 10, -4 },
{ 10339, 10, -4 },
{ -3957, 10, -3 },
{ 394, 10, -4 },
{ -3207, 10, -4 },
{ -6297, 10, -4 },
{ -3207, 10, -4 },
{ -16079, 10, -4 },
{ -6297, 10, -4 },
{ -33693, 10, -4 },
{ -30092, 10, -4 },
{ -36783, 10, -4 },
{ 6303, 10, -4 },
{ -2351, 10, -3 },
{ 6303, 10, -4 },
{ -32171, 10, -4 },
{ -1685, 10, -4 },
{ -24182, 10, -4 },
{ 14393, 10, -4 },
{ -22465, 10, -4 },
{ 6975, 10, -4 },
{ -24182, 10, -4 },
{ -10821, 10, -4 },
{ 14393, 10, -4 },
{ 14406, 10, -4 },
{ -41306, 10, -4 },
{ -33693, 10, -4 },
{ 23529, 10, -4 },
{ -16092, 10, -4 },
{ -30555, 10, -4 },
{ -16092, 10, -4 },
{ 802, 10, -3 },
{ -11866, 10, -4 },
{ -17137, 10, -4 },
{ 31619, 10, -4 },
{ -2951, 10, -3 },
{ 2616, 10, -4 },
{ -10114, 10, -4 },
{ -11772, 10, -4 },
{ -6081, 10, -4 },
{ -158, 10, -4 },
{ -39816, 10, -4 },
{ -406, 10, -2 },
{ -42257, 10, -4 },
{ -15285, 10, -4 },
{ -17046, 10, -4 },
{ 9934, 10, -4 },
{ 1786, 10, -3 },
{ -16505, 10, -4 },
{ -19747, 10, -4 },
{ 13439, 10, -4 },
{ -4577, 10, -3 },
{ -17006, 10, -4 },
{ -12321, 10, -4 },
{ 18038, 10, -4 },
{ 19409, 10, -4 },
{ 10749, 10, -4 },
{ -38784, 10, -4 },
{ -4697, 10, -3 },
{ -43828, 10, -4 },
{ 27989, 10, -4 },
{ 20062, 10, -4 },
{ -12448, 10, -4 },
{ -11076, 10, -4 },
{ -19736, 10, -4 },
{ -36515, 10, -4 },
{ -33273, 10, -4 },
{ -10132, 10, -4 },
{ -13374, 10, -4 },
{ 14186, 10, -4 },
{ 8668, 10, -4 },
{ 1854, 10, -4 },
{ -57, 10, -2 },
{ -12514, 10, -4 },
{ -18032, 10, -4 },
{ -23303, 10, -4 },
{ -17785, 10, -4 },
{ -10971, 10, -4 },
{ 4577, 10, -3 },
{ -36952, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
11,
12,
14,
15,
17,
18,
20,
21
},
aid2 {
12,
14,
15,
18,
13,
20,
22,
21,
19,
23,
22,
23
}
}
}
}
}
},
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 { 116, 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 6
},
{
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 14
},
{
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 '00000371F07FB800000000000000000000000000000162C408000000
0000000000000001E000001E00100800000C28C19E04028892C99200A80305F05C008280202100
200099A13844D8082072C0D091846008649600C8C90798D9F39E80000000000000000000000000
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 "3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-d
ihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl
-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid"
},
{
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 "3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-d
ihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl
-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid"
},
{
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 "3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-d
ihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3
-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]pr
opanoic acid"
},
{
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 "3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-d
ihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl
-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid"
},
{
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 "3-[5-[(4-ethyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-
2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)m
ethyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-p
yrrol-3-yl]propanoic acid"
},
{
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 "3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-5-keto-4-methyl-3-py
rrolin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-5-keto-3-methy
l-3-pyrrolin-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5
)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21
(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,4
1)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OBHRVMZSZIDDEK-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 { 27, 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 "592.32608514"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H44N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "592.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4
)CC)C)C)CCC(=O)O)CCC(=O)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4
)CC)C)C)CCC(=O)O)CCC(=O)O)C)C"
},
{
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 { 164, 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 "592.32608514"
}
},
count {
heavy-atom 43,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}