PC-Compounds ::= {
{
id {
id cid 5280878
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
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,
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,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33
},
aid2 {
12,
16,
10,
47,
19,
68,
19,
22,
34,
74,
34,
17,
57,
58,
22,
28,
60,
11,
12,
35,
13,
36,
37,
15,
38,
14,
39,
40,
19,
41,
42,
18,
43,
17,
44,
45,
22,
46,
25,
48,
21,
23,
49,
50,
24,
51,
52,
26,
53,
54,
27,
55,
56,
30,
59,
29,
61,
62,
63,
64,
34,
65,
66,
31,
67,
32,
69,
33,
70,
71,
33,
72,
73
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
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,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 16,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 12,
lbottom 43,
right 18,
rtop 48,
rbottom 25,
parity opposite,
type planar
},
planar {
left 25,
ltop 18,
lbottom 59,
right 30,
rtop 69,
rbottom 32,
parity opposite,
type planar
},
planar {
left 26,
ltop 23,
lbottom 61,
right 29,
rtop 31,
rbottom 67,
parity same,
type planar
},
planar {
left 32,
ltop 30,
lbottom 72,
right 33,
rtop 31,
rbottom 73,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 129292, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 100021, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 80622, 10, -4 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 116647, 10, -4 },
{ 124617, 10, -4 },
{ 77331, 10, -4 },
{ 100757, 10, -4 },
{ 96772, 10, -4 },
{ 94651, 10, -4 },
{ 100021, 10, -4 },
{ 68671, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 85991, 10, -4 },
{ 80622, 10, -4 },
{ 6001, 10, -3 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 3093, 10, -3 },
{ 2866, 10, -3 },
{ 3713, 10, -3 },
{ 118078, 10, -4 },
{ 114092, 10, -4 },
{ 2, 10, 0 },
{ 143322, 10, -4 },
{ 5135, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 120632, 10, -4 }
},
y {
{ 1405, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ 3905, 10, -3 },
{ -95, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 905, 10, -3 },
{ -95, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ -1595, 10, -3 },
{ -2095, 10, -3 },
{ -595, 10, -3 },
{ -595, 10, -3 },
{ -3095, 10, -3 },
{ 2905, 10, -3 },
{ -95, 10, -3 },
{ -3595, 10, -3 },
{ -2095, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ -3095, 10, -3 },
{ 3215, 10, -3 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 2095, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 3525, 10, -3 },
{ 7973, 10, -4 },
{ 14876, 10, -4 },
{ -715, 10, -3 },
{ 4215, 10, -3 },
{ 1785, 10, -3 },
{ -14873, 10, -4 },
{ -21776, 10, -4 },
{ -22027, 10, -4 },
{ -15124, 10, -4 },
{ -7027, 10, -4 },
{ -124, 10, -4 },
{ -36776, 10, -4 },
{ -29873, 10, -4 },
{ -1215, 10, -3 },
{ -285, 10, -3 },
{ 3525, 10, -3 },
{ -1905, 10, -3 },
{ -405, 10, -3 },
{ -30581, 10, -4 },
{ -3905, 10, -3 },
{ -41319, 10, -4 },
{ -22027, 10, -4 },
{ -15124, 10, -4 },
{ 1215, 10, -3 },
{ 2715, 10, -3 },
{ 1785, 10, -3 },
{ 8224, 10, -4 },
{ 15127, 10, -4 },
{ 3525, 10, -3 },
{ 2715, 10, -3 },
{ -4215, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up
},
aid1 {
10,
12,
17
},
aid2 {
2,
15,
8
}
}
}
}
}
},
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 { 706, 10, 0 }
},
{
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 8
},
{
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 20
},
{
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 '00000371F07B38004000000000000000000000000000000000000000
00000000000000000000001E0410080000083CE5C006820802C00208880021D218000000002000
100808818800080A501220012014400004D600B8800388EC24C000000000000000000000000000
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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamin
o)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-amino-3-(carboxymethylami
no)-3-oxopropyl]thio]-5-hydroxyeicosa-7,9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z
)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hyd
roxyicosa-7,9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamin
o)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-azanyl-3-(2-hydroxy-2-oxoe
thylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraeno
ic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-amino-3-(carboxymethylami
no)-3-keto-propyl]thio]-5-hydroxy-eicosa-7,9,11,14-tetraenoic 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/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(
21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28
H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16
-13+/t20-,21-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YEESKJGWJFYOOK-IJHYULJSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 14, 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 "496.26070817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H40N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C
(=O)NCC(=O)O)N"
},
{
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 { 175, 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 "496.26070817"
}
},
count {
heavy-atom 34,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}