PC-Compounds ::= {
{
id {
id cid 6443764
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
35,
35,
36,
39,
39,
39,
40,
40,
42,
42,
43,
43,
43
},
aid2 {
23,
37,
80,
37,
38,
41,
81,
41,
13,
16,
47,
11,
23,
48,
19,
26,
58,
34,
38,
12,
17,
44,
13,
45,
46,
14,
15,
24,
16,
18,
20,
21,
27,
29,
49,
50,
20,
22,
51,
23,
31,
25,
28,
52,
53,
54,
26,
32,
30,
55,
56,
57,
33,
59,
60,
37,
61,
62,
34,
63,
40,
64,
65,
66,
67,
41,
68,
69,
36,
36,
38,
39,
70,
42,
71,
72,
73,
74,
75,
43,
76,
77,
78,
79
},
order {
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 12,
bottom 17,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 36,
top 38,
bottom 39,
below 70,
parity any,
type tetrahedral
},
planar {
left 19,
ltop 9,
lbottom 22,
right 20,
rtop 51,
rbottom 16,
parity opposite,
type planar
},
planar {
left 26,
ltop 9,
lbottom 25,
right 30,
rtop 63,
rbottom 34,
parity opposite,
type planar
},
planar {
left 36,
ltop 34,
lbottom 35,
right 42,
rtop 43,
rbottom 76,
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,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 136686, 10, -4 },
{ 92736, 10, -4 },
{ 75679, 10, -4 },
{ 34557, 10, -4 },
{ 60669, 10, -4 },
{ 77895, 10, -4 },
{ 104573, 10, -4 },
{ 132074, 10, -4 },
{ 69759, 10, -4 },
{ 45772, 10, -4 },
{ 123414, 10, -4 },
{ 122368, 10, -4 },
{ 113233, 10, -4 },
{ 111154, 10, -4 },
{ 101208, 10, -4 },
{ 97141, 10, -4 },
{ 115982, 10, -4 },
{ 96209, 10, -4 },
{ 77849, 10, -4 },
{ 8736, 10, -3 },
{ 120049, 10, -4 },
{ 74759, 10, -4 },
{ 129995, 10, -4 },
{ 117845, 10, -4 },
{ 64759, 10, -4 },
{ 61669, 10, -4 },
{ 106201, 10, -4 },
{ 75804, 10, -4 },
{ 86812, 10, -4 },
{ 52158, 10, -4 },
{ 115049, 10, -4 },
{ 56468, 10, -4 },
{ 67714, 10, -4 },
{ 44727, 10, -4 },
{ 29945, 10, -4 },
{ 34945, 10, -4 },
{ 85076, 10, -4 },
{ 36636, 10, -4 },
{ 2, 10, 0 },
{ 120049, 10, -4 },
{ 68759, 10, -4 },
{ 30878, 10, -4 },
{ 36756, 10, -4 },
{ 128613, 10, -4 },
{ 128553, 10, -4 },
{ 123868, 10, -4 },
{ 103924, 10, -4 },
{ 137738, 10, -4 },
{ 102241, 10, -4 },
{ 96569, 10, -4 },
{ 88649, 10, -4 },
{ 122452, 10, -4 },
{ 121994, 10, -4 },
{ 113237, 10, -4 },
{ 10749, 10, -3 },
{ 100136, 10, -4 },
{ 104912, 10, -4 },
{ 69759, 10, -4 },
{ 81764, 10, -4 },
{ 78522, 10, -4 },
{ 80612, 10, -4 },
{ 85735, 10, -4 },
{ 50869, 10, -4 },
{ 108849, 10, -4 },
{ 59936, 10, -4 },
{ 51328, 10, -4 },
{ 53002, 10, -4 },
{ 61754, 10, -4 },
{ 64996, 10, -4 },
{ 27723, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 116949, 10, -4 },
{ 126249, 10, -4 },
{ 24712, 10, -4 },
{ 3174, 10, -3 },
{ 404, 10, -2 },
{ 41772, 10, -4 },
{ 91659, 10, -4 },
{ 61317, 10, -4 }
},
y {
{ -37658, 10, -4 },
{ 3775, 10, -3 },
{ 34744, 10, -4 },
{ 28665, 10, -4 },
{ 42426, 10, -4 },
{ 40616, 10, -4 },
{ -6433, 10, -4 },
{ -20445, 10, -4 },
{ -4608, 10, -4 },
{ 14816, 10, -4 },
{ -15445, 10, -4 },
{ -55, 10, -2 },
{ -1433, 10, -4 },
{ 8349, 10, -4 },
{ 9394, 10, -4 },
{ 259, 10, -4 },
{ -22136, 10, -4 },
{ 18054, 10, -4 },
{ 127, 10, -3 },
{ -182, 10, -3 },
{ -31272, 10, -4 },
{ 1078, 10, -3 },
{ -30227, 10, -4 },
{ 1578, 10, -3 },
{ 1078, 10, -3 },
{ 127, 10, -3 },
{ -20057, 10, -4 },
{ 20726, 10, -4 },
{ 21475, 10, -4 },
{ -182, 10, -3 },
{ -39932, 10, -4 },
{ 16372, 10, -4 },
{ 26603, 10, -4 },
{ 4871, 10, -4 },
{ 11452, 10, -4 },
{ 2792, 10, -4 },
{ 31323, 10, -4 },
{ 18884, 10, -4 },
{ 12497, 10, -4 },
{ -48592, 10, -4 },
{ 36549, 10, -4 },
{ -6344, 10, -4 },
{ -14434, 10, -4 },
{ -12068, 10, -4 },
{ -5932, 10, -4 },
{ 516, 10, -4 },
{ -12599, 10, -4 },
{ -17923, 10, -4 },
{ 19484, 10, -4 },
{ 24244, 10, -4 },
{ -7885, 10, -4 },
{ 11632, 10, -4 },
{ 20388, 10, -4 },
{ 19929, 10, -4 },
{ -13993, 10, -4 },
{ -18768, 10, -4 },
{ -26122, 10, -4 },
{ -10808, 10, -4 },
{ 19017, 10, -4 },
{ 26298, 10, -4 },
{ 21475, 10, -4 },
{ 15369, 10, -4 },
{ -7885, 10, -4 },
{ -39932, 10, -4 },
{ 21512, 10, -4 },
{ 19839, 10, -4 },
{ 11232, 10, -4 },
{ 28312, 10, -4 },
{ 21031, 10, -4 },
{ 1724, 10, -3 },
{ 18663, 10, -4 },
{ 13145, 10, -4 },
{ 6331, 10, -4 },
{ -53962, 10, -4 },
{ -48592, 10, -4 },
{ -6992, 10, -4 },
{ -18078, 10, -4 },
{ -1945, 10, -3 },
{ -1079, 10, -3 },
{ 43856, 10, -4 },
{ 48592, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
7,
7,
9,
9,
11,
13,
14,
15,
19,
22,
25,
35
},
aid2 {
13,
16,
19,
26,
12,
14,
15,
16,
22,
25,
26,
39
}
}
}
}
}
},
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 { 143, 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 7
},
{
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 5
},
{
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 11
},
{
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 '00000371F07FB8000000000000000000000000000001620408000000
00000000000000018000001E00100800000D28C19E04028892C99200A80325F25C008280202102
200899A13844D8082072C0D191844008649600C8C90798D9F39E80000000000000000000000000
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-[(2E,5E)-2-[[3-(2-carboxyethyl)-4-methyl-5-[(3-methyl-5-
oxo-4-vinyl-1,2-dihydropyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methylene]-5-[[(3Z)-
3-ethylidene-4-methyl-5-oxo-pyrrol-2-yl]methylene]-4-methyl-pyrrol-3-yl]propan
oic 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-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5
-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(
3Z)-3-ethylidene-4-methyl-5-oxo-2-pyrrolyl]methylidene]-4-methyl-3-pyrrolyl]pr
opanoic 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-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethe
nyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-
yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methyli
dene]-4-methylpyrrol-3-yl]propanoic 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-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5
-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(
3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]pr
opanoic 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-[(2E,5E)-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-1,2-
dihydropyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]m
ethylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyli
dene]-4-methyl-pyrrol-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-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-[(5-keto-3-methyl-4-vi
nyl-3-pyrrolin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[[(3Z)-3-ethy
lidene-5-keto-4-methyl-1-pyrrolin-2-yl]methylene]-4-methyl-3-pyrrolin-3-yl]pro
pionic 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/C33H38N4O6/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/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H
,40,41)/b20-7-,25-14+,29-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GLWKVDXAQHCAIO-CDHJOLGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "586.27913494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H38N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "586.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C1C(C(=O)N=C1C=C2C(=C(C(=CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)
C=C)C)C)CCC(=O)O)N2)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 "C/C=C\1/C(C(=O)N=C1/C=C/2\C(=C(/C(=C\C3=C(C(=C(N3)CC4C(=C(
C(=O)N4)C=C)C)C)CCC(=O)O)/N2)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 { 161, 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 "586.27913494"
}
},
count {
heavy-atom 43,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}