PC-Compounds ::= {
{
id {
id cid 5288007
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
37,
37,
38,
38,
41,
41,
41,
42,
42,
42,
43,
43,
43
},
aid2 {
15,
36,
79,
36,
39,
83,
39,
40,
13,
15,
48,
18,
22,
56,
25,
29,
63,
35,
40,
12,
13,
14,
44,
15,
16,
45,
17,
19,
46,
47,
49,
50,
51,
18,
52,
20,
53,
54,
55,
21,
27,
22,
23,
24,
30,
57,
58,
25,
59,
26,
28,
31,
60,
61,
62,
29,
32,
34,
36,
64,
65,
33,
66,
67,
68,
69,
70,
39,
71,
72,
35,
73,
37,
38,
42,
40,
41,
43,
74,
75,
76,
77,
78,
80,
81,
82
},
order {
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 14,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 15,
below 45,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 7,
lbottom 11,
right 17,
rtop 18,
rbottom 52,
parity same,
type planar
},
planar {
left 24,
ltop 22,
lbottom 59,
right 25,
rtop 9,
rbottom 26,
parity same,
type planar
},
planar {
left 29,
ltop 9,
lbottom 28,
right 34,
rtop 73,
rbottom 35,
parity opposite,
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,
82,
83
},
conformers {
{
x {
{ 34557, 10, -4 },
{ 7838, 10, -3 },
{ 92392, 10, -4 },
{ 133215, 10, -4 },
{ 124555, 10, -4 },
{ 112159, 10, -4 },
{ 45772, 10, -4 },
{ 69759, 10, -4 },
{ 82747, 10, -4 },
{ 99558, 10, -4 },
{ 34945, 10, -4 },
{ 29945, 10, -4 },
{ 44727, 10, -4 },
{ 30878, 10, -4 },
{ 36636, 10, -4 },
{ 2, 10, 0 },
{ 52158, 10, -4 },
{ 61669, 10, -4 },
{ 20933, 10, -4 },
{ 64759, 10, -4 },
{ 74759, 10, -4 },
{ 77849, 10, -4 },
{ 80637, 10, -4 },
{ 8736, 10, -3 },
{ 89439, 10, -4 },
{ 98574, 10, -4 },
{ 58881, 10, -4 },
{ 97529, 10, -4 },
{ 87747, 10, -4 },
{ 76569, 10, -4 },
{ 107234, 10, -4 },
{ 10496, 10, -3 },
{ 115895, 10, -4 },
{ 8368, 10, -3 },
{ 89558, 10, -4 },
{ 82447, 10, -4 },
{ 86468, 10, -4 },
{ 94558, 10, -4 },
{ 124555, 10, -4 },
{ 102648, 10, -4 },
{ 94558, 10, -4 },
{ 76957, 10, -4 },
{ 103218, 10, -4 },
{ 38847, 10, -4 },
{ 26568, 10, -4 },
{ 30445, 10, -4 },
{ 36894, 10, -4 },
{ 51141, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 50869, 10, -4 },
{ 20285, 10, -4 },
{ 14767, 10, -4 },
{ 21581, 10, -4 },
{ 69759, 10, -4 },
{ 84944, 10, -4 },
{ 85777, 10, -4 },
{ 91967, 10, -4 },
{ 63897, 10, -4 },
{ 55237, 10, -4 },
{ 53865, 10, -4 },
{ 76581, 10, -4 },
{ 72262, 10, -4 },
{ 71429, 10, -4 },
{ 11122, 10, -3 },
{ 103249, 10, -4 },
{ 100812, 10, -4 },
{ 109568, 10, -4 },
{ 109109, 10, -4 },
{ 111909, 10, -4 },
{ 11988, 10, -3 },
{ 77514, 10, -4 },
{ 88452, 10, -4 },
{ 92437, 10, -4 },
{ 75041, 10, -4 },
{ 71061, 10, -4 },
{ 78873, 10, -4 },
{ 82024, 10, -4 },
{ 100118, 10, -4 },
{ 108588, 10, -4 },
{ 106318, 10, -4 },
{ 138585, 10, -4 }
},
y {
{ 41195, 10, -4 },
{ 57762, 10, -4 },
{ 47581, 10, -4 },
{ -3139, 10, -4 },
{ 11861, 10, -4 },
{ -4499, 10, -3 },
{ 27346, 10, -4 },
{ 7922, 10, -4 },
{ -6503, 10, -4 },
{ -32389, 10, -4 },
{ 15322, 10, -4 },
{ 23982, 10, -4 },
{ 17401, 10, -4 },
{ 6186, 10, -4 },
{ 31414, 10, -4 },
{ 25027, 10, -4 },
{ 1071, 10, -3 },
{ 138, 10, -2 },
{ 5141, 10, -4 },
{ 2331, 10, -3 },
{ 2331, 10, -3 },
{ 138, 10, -2 },
{ 31401, 10, -4 },
{ 1071, 10, -3 },
{ 928, 10, -4 },
{ -3139, 10, -4 },
{ 31401, 10, -4 },
{ -13084, 10, -4 },
{ -15164, 10, -4 },
{ 40536, 10, -4 },
{ 1861, 10, -4 },
{ -19776, 10, -4 },
{ -3139, 10, -4 },
{ -24299, 10, -4 },
{ -32389, 10, -4 },
{ 48626, 10, -4 },
{ -419, 10, -2 },
{ -47778, 10, -4 },
{ 1861, 10, -4 },
{ -419, 10, -2 },
{ -57778, 10, -4 },
{ -4499, 10, -3 },
{ -62778, 10, -4 },
{ 10503, 10, -4 },
{ 18782, 10, -4 },
{ 2, 10, -4 },
{ 4686, 10, -4 },
{ 30446, 10, -4 },
{ 31193, 10, -4 },
{ 25676, 10, -4 },
{ 18861, 10, -4 },
{ 4645, 10, -4 },
{ 11307, 10, -4 },
{ 4493, 10, -4 },
{ -1025, 10, -4 },
{ 1722, 10, -4 },
{ 26941, 10, -4 },
{ 34868, 10, -4 },
{ 14858, 10, -4 },
{ 35045, 10, -4 },
{ 36416, 10, -4 },
{ 27756, 10, -4 },
{ -5855, 10, -4 },
{ 44996, 10, -4 },
{ 37069, 10, -4 },
{ 661, 10, -3 },
{ 661, 10, -3 },
{ -24383, 10, -4 },
{ -23924, 10, -4 },
{ -15168, 10, -4 },
{ -7889, 10, -4 },
{ -7889, 10, -4 },
{ -24947, 10, -4 },
{ -56701, 10, -4 },
{ -63604, 10, -4 },
{ -39093, 10, -4 },
{ -46906, 10, -4 },
{ -50886, 10, -4 },
{ 62778, 10, -4 },
{ -68147, 10, -4 },
{ -65878, 10, -4 },
{ -57408, 10, -4 },
{ -39, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
12,
18,
20,
21,
25,
26,
28
},
aid2 {
18,
22,
25,
29,
14,
16,
20,
21,
22,
26,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 14, 10, 2 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FB800000000000000000000000000000162C408000000
00000000000000018000001E00100800000D08819E00028892C99200A80325F25C008280202102
200099213044D8082072C09191844008649400C8C9079CD9339E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-
4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylene]
-5-[(4-ethyl-3-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 "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-
4-methyl-5-oxo-2-pyrrolidinylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene
]-5-[(4-ethyl-3-methyl-5-oxo-2-pyrrolyl)methylidene]-4-methyl-3-pyrrolyl]propa
noic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-
4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2
-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-
4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene
]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propa
noic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(2Z,5E)-2-[[5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxidanyl
idene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrro
l-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methylide
ne]-4-methyl-pyrrol-3-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-
5-keto-4-methyl-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylene
]-5-[(4-ethyl-5-keto-3-methyl-pyrrol-2-yl)methylene]-4-methyl-3-pyrrolin-3-yl]
propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C33H40N4O6/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/h13-15,19-20,34-35H,7-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/
b24-13+,27-14-,28-15-/t19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VUXLILWIGPBTLI-XPIJGMCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.29478501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H40N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1C(C(=O)NC1=CC2=C(C(=C(N2)C=C3C(=C(C(=CC4=NC(=O)C(=C4C)
CC)N3)C)CCC(=O)O)CCC(=O)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@@H]\1[C@H](C(=O)N/C1=C\C2=C(C(=C(N2)/C=C\3/C(=C(/C(=C
\C4=NC(=O)C(=C4C)CC)/N3)C)CCC(=O)O)CCC(=O)O)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 161, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.29478501"
}
},
count {
heavy-atom 43,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}