PC-Compounds ::= {
{
id {
id cid 53477503
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
5,
6,
16,
52,
17,
53,
16,
6,
7,
27,
8,
28,
9,
29,
30,
10,
31,
11,
32,
13,
33,
12,
34,
14,
35,
36,
15,
37,
16,
38,
39,
18,
40,
19,
20,
41,
22,
44,
21,
42,
43,
23,
45,
24,
46,
23,
47,
48,
25,
49,
26,
50,
51,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 8,
bottom 5,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 20,
bottom 19,
below 41,
parity counterclockwise,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 31,
right 10,
rtop 33,
rbottom 13,
parity opposite,
type planar
},
planar {
left 9,
ltop 7,
lbottom 32,
right 11,
rtop 12,
rbottom 34,
parity same,
type planar
},
planar {
left 13,
ltop 10,
lbottom 37,
right 15,
rtop 40,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 15,
lbottom 44,
right 22,
rtop 23,
rbottom 47,
parity same,
type planar
},
planar {
left 20,
ltop 17,
lbottom 45,
right 23,
rtop 48,
rbottom 22,
parity opposite,
type planar
},
planar {
left 21,
ltop 19,
lbottom 46,
right 24,
rtop 25,
rbottom 49,
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
},
conformers {
{
x {
{ 120263, 10, -4 },
{ 168564, 10, -4 },
{ 63301, 10, -4 },
{ 151244, 10, -4 },
{ 125263, 10, -4 },
{ 115263, 10, -4 },
{ 133923, 10, -4 },
{ 106603, 10, -4 },
{ 142583, 10, -4 },
{ 97942, 10, -4 },
{ 151244, 10, -4 },
{ 151244, 10, -4 },
{ 89282, 10, -4 },
{ 159904, 10, -4 },
{ 80622, 10, -4 },
{ 159904, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 129647, 10, -4 },
{ 110879, 10, -4 },
{ 137908, 10, -4 },
{ 129938, 10, -4 },
{ 106603, 10, -4 },
{ 142583, 10, -4 },
{ 97942, 10, -4 },
{ 156613, 10, -4 },
{ 149123, 10, -4 },
{ 145138, 10, -4 },
{ 89282, 10, -4 },
{ 162024, 10, -4 },
{ 16601, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 71962, 10, -4 },
{ 49272, 10, -4 },
{ 5135, 10, -3 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 3732, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 168564, 10, -4 },
{ 63301, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -366, 10, -3 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ 616, 10, -4 },
{ 616, 10, -4 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ 162, 10, -2 },
{ -12, 10, -2 },
{ -12, 10, -2 },
{ 69, 10, -2 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 162, 10, -2 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ -12, 10, -2 },
{ -262, 10, -2 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ 162, 10, -2 },
{ -69, 10, -2 },
{ -381, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -462, 10, -2 },
{ -3025, 10, -3 },
{ -3025, 10, -3 },
{ 462, 10, -2 },
{ -312, 10, -2 },
{ -34631, 10, -4 },
{ -431, 10, -2 },
{ -45369, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down
},
aid1 {
5,
6,
17
},
aid2 {
7,
8,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 567, 10, 0 }
},
{
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 4
},
{
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 2
},
{
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 13
},
{
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 '00000371E07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000808141200210002500004C00008B0020000000000000000000000000000000000
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 "(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-
1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic 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 "(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-
1,3,5,7,11-pentaenyl]-2-oxiranyl]-4-hexenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-1,3,5,7,11-pent
aenyl]oxiran-2-yl]hex-4-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-
1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-oxidanyltetradeca
-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-
1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic 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/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20
-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,
24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BOFBVWROGCPAFH-ZIXRSAMDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC(C=CC=CC=CC=CC1C(O1)CC=CCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC/C=C\C[C@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)C/C=C\CCC(=
O)O)O"
},
{
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 { 701, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.21440943"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 6,
bond-chiral-def 6,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}