PC-Compounds ::= {
{
id {
id cid 5280879
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
10,
14,
8,
42,
19,
64,
19,
22,
67,
22,
15,
53,
54,
9,
10,
31,
11,
32,
33,
13,
34,
12,
35,
36,
19,
37,
38,
18,
39,
15,
40,
41,
22,
43,
17,
20,
44,
45,
21,
46,
47,
23,
48,
24,
49,
50,
25,
51,
52,
28,
59,
26,
55,
56,
57,
58,
27,
60,
29,
61,
62,
30,
63,
30,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 14,
bottom 22,
below 43,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop 10,
lbottom 39,
right 18,
rtop 48,
rbottom 23,
parity opposite,
type planar
},
planar {
left 23,
ltop 18,
lbottom 59,
right 28,
rtop 63,
rbottom 30,
parity opposite,
type planar
},
planar {
left 24,
ltop 20,
lbottom 55,
right 26,
rtop 27,
rbottom 60,
parity same,
type planar
},
planar {
left 29,
ltop 27,
lbottom 65,
right 30,
rtop 28,
rbottom 66,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 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 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 129292, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 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 },
{ 100021, 10, -4 },
{ 94651, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 68671, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 85991, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 4825, 10, -3 },
{ 5672, 10, -3 },
{ 5445, 10, -3 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 5135, 10, -3 },
{ 143322, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 108681, 10, -4 }
},
y {
{ 1095, 10, -3 },
{ 3595, 10, -3 },
{ 2095, 10, -3 },
{ 3595, 10, -3 },
{ -1905, 10, -3 },
{ -405, 10, -3 },
{ -905, 10, -3 },
{ 2595, 10, -3 },
{ 2095, 10, -3 },
{ 2095, 10, -3 },
{ 2595, 10, -3 },
{ 2095, 10, -3 },
{ 2595, 10, -3 },
{ 595, 10, -3 },
{ -405, 10, -3 },
{ -1905, 10, -3 },
{ -2405, 10, -3 },
{ 2095, 10, -3 },
{ 2595, 10, -3 },
{ -905, 10, -3 },
{ -3405, 10, -3 },
{ -905, 10, -3 },
{ 2595, 10, -3 },
{ -405, 10, -3 },
{ -3905, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ 2095, 10, -3 },
{ 2595, 10, -3 },
{ 2905, 10, -3 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 1785, 10, -3 },
{ 307, 10, -2 },
{ 307, 10, -2 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 3215, 10, -3 },
{ 4873, 10, -4 },
{ 11776, 10, -4 },
{ 3905, 10, -3 },
{ -1025, 10, -3 },
{ -17973, 10, -4 },
{ -24876, 10, -4 },
{ -25127, 10, -4 },
{ -18224, 10, -4 },
{ 1475, 10, -3 },
{ -10127, 10, -4 },
{ -3224, 10, -4 },
{ -32973, 10, -4 },
{ -39876, 10, -4 },
{ -1525, 10, -3 },
{ -595, 10, -3 },
{ -715, 10, -3 },
{ -44419, 10, -4 },
{ -4215, 10, -3 },
{ -33681, 10, -4 },
{ 3215, 10, -3 },
{ 905, 10, -3 },
{ 5124, 10, -4 },
{ 12027, 10, -4 },
{ 1475, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 3215, 10, -3 },
{ -2215, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up
},
aid1 {
8,
10,
15
},
aid2 {
2,
13,
7
}
}
}
}
}
},
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 { 586, 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 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 4
},
{
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 18
},
{
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 '00000371F07A38004000000000000000000000000000000000000000
00000000000000000000001E0410080000083CE5C006820800400208880020D208000000002000
100808818000080A101220010000400004D00028800388EC24C000000000000000000000000000
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-2-carboxy-ethyl]sulf
anyl-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-2-carboxyethyl]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-2-carboxyethyl]sulfanyl-5-hydroxyicosa-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-2-carboxyethyl]sulfa
nyl-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-oxidanyl-3-oxidan
ylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic 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-2-carboxy-ethyl]thi
o]-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/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(3
0-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15
,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OTZRAYGBFWZKMX-FRFVZSDQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 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 "439.23924445"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H37NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "439.6"
},
{
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)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)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 { 146, 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 "439.23924445"
}
},
count {
heavy-atom 30,
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
}
}
}