PC-Compounds ::= {
{
id {
id cid 5280352
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
34,
34,
35,
35,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43
},
aid2 {
32,
74,
33,
75,
32,
33,
36,
37,
12,
18,
46,
13,
19,
47,
28,
36,
64,
29,
37,
65,
12,
13,
44,
45,
14,
15,
16,
20,
17,
21,
18,
22,
19,
23,
26,
27,
24,
48,
49,
25,
50,
51,
52,
53,
54,
55,
56,
57,
32,
58,
59,
33,
60,
61,
28,
62,
29,
63,
30,
31,
35,
38,
34,
39,
37,
40,
36,
41,
66,
67,
68,
42,
69,
70,
71,
72,
43,
73,
76,
77,
78,
79
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 26,
ltop 18,
lbottom 62,
right 28,
rtop 9,
rbottom 30,
parity same,
type planar
},
planar {
left 27,
ltop 19,
lbottom 63,
right 29,
rtop 10,
rbottom 31,
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
},
conformers {
{
x {
{ 30786, 10, -4 },
{ 85004, 10, -4 },
{ 4661, 10, -3 },
{ 70992, 10, -4 },
{ 23222, 10, -4 },
{ 107546, 10, -4 },
{ 69638, 10, -4 },
{ 93625, 10, -4 },
{ 40823, 10, -4 },
{ 106614, 10, -4 },
{ 76024, 10, -4 },
{ 68593, 10, -4 },
{ 85535, 10, -4 },
{ 58812, 10, -4 },
{ 88625, 10, -4 },
{ 53812, 10, -4 },
{ 98625, 10, -4 },
{ 60503, 10, -4 },
{ 101715, 10, -4 },
{ 54744, 10, -4 },
{ 82747, 10, -4 },
{ 43866, 10, -4 },
{ 104503, 10, -4 },
{ 44799, 10, -4 },
{ 86815, 10, -4 },
{ 58424, 10, -4 },
{ 111226, 10, -4 },
{ 48913, 10, -4 },
{ 113305, 10, -4 },
{ 45823, 10, -4 },
{ 122441, 10, -4 },
{ 40732, 10, -4 },
{ 80937, 10, -4 },
{ 121395, 10, -4 },
{ 35823, 10, -4 },
{ 32733, 10, -4 },
{ 111614, 10, -4 },
{ 51701, 10, -4 },
{ 131101, 10, -4 },
{ 128827, 10, -4 },
{ 29945, 10, -4 },
{ 139761, 10, -4 },
{ 2, 10, 0 },
{ 71139, 10, -4 },
{ 78935, 10, -4 },
{ 75008, 10, -4 },
{ 93625, 10, -4 },
{ 54312, 10, -4 },
{ 6076, 10, -3 },
{ 77607, 10, -4 },
{ 7844, 10, -3 },
{ 44514, 10, -4 },
{ 377, 10, -2 },
{ 43218, 10, -4 },
{ 109519, 10, -4 },
{ 108147, 10, -4 },
{ 99487, 10, -4 },
{ 45232, 10, -4 },
{ 38783, 10, -4 },
{ 91955, 10, -4 },
{ 91122, 10, -4 },
{ 63031, 10, -4 },
{ 115834, 10, -4 },
{ 40823, 10, -4 },
{ 100448, 10, -4 },
{ 56717, 10, -4 },
{ 55345, 10, -4 },
{ 46685, 10, -4 },
{ 131101, 10, -4 },
{ 124678, 10, -4 },
{ 133434, 10, -4 },
{ 132975, 10, -4 },
{ 32467, 10, -4 },
{ 28265, 10, -4 },
{ 9117, 10, -3 },
{ 139761, 10, -4 },
{ 14513, 10, -3 },
{ 16356, 10, -4 },
{ 17478, 10, -4 }
},
y {
{ -23833, 10, -4 },
{ 38968, 10, -4 },
{ -30878, 10, -4 },
{ 28787, 10, -4 },
{ 22402, 10, -4 },
{ -43092, 10, -4 },
{ 8553, 10, -4 },
{ -10872, 10, -4 },
{ 19614, 10, -4 },
{ -25297, 10, -4 },
{ -8084, 10, -4 },
{ -1393, 10, -4 },
{ -4994, 10, -4 },
{ -3472, 10, -4 },
{ 4517, 10, -4 },
{ 5189, 10, -4 },
{ 4517, 10, -4 },
{ 1262, 10, -3 },
{ -4994, 10, -4 },
{ -12607, 10, -4 },
{ 12607, 10, -4 },
{ 6234, 10, -4 },
{ 12607, 10, -4 },
{ -13652, 10, -4 },
{ 21742, 10, -4 },
{ 22402, 10, -4 },
{ -8084, 10, -4 },
{ 25492, 10, -4 },
{ -17865, 10, -4 },
{ 35002, 10, -4 },
{ -21933, 10, -4 },
{ -22788, 10, -4 },
{ 29833, 10, -4 },
{ -31878, 10, -4 },
{ 35002, 10, -4 },
{ 25492, 10, -4 },
{ -33957, 10, -4 },
{ 43092, 10, -4 },
{ -16933, 10, -4 },
{ -38569, 10, -4 },
{ 43092, 10, -4 },
{ -21933, 10, -4 },
{ 42047, 10, -4 },
{ -11901, 10, -4 },
{ -13558, 10, -4 },
{ 11653, 10, -4 },
{ -17072, 10, -4 },
{ -18792, 10, -4 },
{ -14107, 10, -4 },
{ 16074, 10, -4 },
{ 8147, 10, -4 },
{ 124, 10, -2 },
{ 6882, 10, -4 },
{ 68, 10, -4 },
{ 8963, 10, -4 },
{ 17623, 10, -4 },
{ 16251, 10, -4 },
{ -7467, 10, -4 },
{ -12152, 10, -4 },
{ 18276, 10, -4 },
{ 26202, 10, -4 },
{ 2655, 10, -3 },
{ -3935, 10, -4 },
{ 13414, 10, -4 },
{ -24649, 10, -4 },
{ 39448, 10, -4 },
{ 48108, 10, -4 },
{ 46737, 10, -4 },
{ -10733, 10, -4 },
{ -43177, 10, -4 },
{ -42718, 10, -4 },
{ -33962, 10, -4 },
{ 48756, 10, -4 },
{ -29497, 10, -4 },
{ 39616, 10, -4 },
{ -28133, 10, -4 },
{ -18833, 10, -4 },
{ 47063, 10, -4 },
{ 36383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
12,
13,
14,
15,
16,
17
},
aid2 {
12,
18,
13,
19,
14,
15,
16,
17,
18,
19
}
}
}
}
}
},
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 { 134, 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 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 '00000371F07FB800000000000000000000000000000162C408000000
0000000000000001E000001E00100800000C08819E00028892C99200A80325F25C008280202102
200899213044D8082072C0D091846008649400C8C90798D9F39E80000000000000000000000000
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)-4-methyl-5-[(Z)-(4-methyl-5-oxo-
3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-met
hyl-5-oxo-4-vinyl-pyrrol-2-ylidene)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-[(Z)-(3-ethenyl-4-methyl-5-oxo
-2-pyrrolylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-m
ethyl-5-oxo-2-pyrrolylidene)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-[(Z)-(3-ethenyl-4-methy
l-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(
Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-py
rrol-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-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo
pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-m
ethyl-5-oxopyrrol-2-ylidene)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-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yli
dene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)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-[(Z)-(5-keto-4-methyl-3-vinyl-
3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-keto-3-
methyl-4-vinyl-3-pyrrolin-2-ylidene)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/C33H36N4O6/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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38
,39)(H,40,41)/b26-13-,27-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BPYKTIZUTYGOLE-IFADSCNNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "584.26348488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H36N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "584.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)
C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=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 "CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C
=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=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 "584.26348488"
}
},
count {
heavy-atom 43,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}