PC-Compounds ::= {
{
id {
id cid 6438576
},
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
},
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
5,
6,
12,
50,
12,
17,
51,
6,
7,
25,
9,
26,
8,
27,
28,
10,
29,
30,
11,
31,
12,
32,
33,
16,
34,
14,
15,
35,
36,
17,
37,
38,
18,
39,
40,
21,
41,
19,
42,
20,
43,
44,
22,
45,
46,
47,
48,
23,
49,
24,
52,
24,
53,
54
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 9,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 14,
bottom 19,
below 42,
parity clockwise,
type tetrahedral
},
planar {
left 9,
ltop 6,
lbottom 31,
right 11,
rtop 34,
rbottom 16,
parity opposite,
type planar
},
planar {
left 16,
ltop 11,
lbottom 41,
right 21,
rtop 49,
rbottom 23,
parity opposite,
type planar
},
planar {
left 19,
ltop 17,
lbottom 45,
right 22,
rtop 52,
rbottom 24,
parity opposite,
type planar
},
planar {
left 23,
ltop 21,
lbottom 53,
right 24,
rtop 54,
rbottom 22,
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
},
conformers {
{
x {
{ 146244, 10, -4 },
{ 194545, 10, -4 },
{ 185885, 10, -4 },
{ 63301, 10, -4 },
{ 151244, 10, -4 },
{ 141244, 10, -4 },
{ 159904, 10, -4 },
{ 168564, 10, -4 },
{ 132583, 10, -4 },
{ 177224, 10, -4 },
{ 123923, 10, -4 },
{ 185885, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 155628, 10, -4 },
{ 136859, 10, -4 },
{ 163889, 10, -4 },
{ 155919, 10, -4 },
{ 164579, 10, -4 },
{ 172549, 10, -4 },
{ 132583, 10, -4 },
{ 18121, 10, -3 },
{ 173239, 10, -4 },
{ 123923, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 115263, 10, -4 },
{ 68671, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 71962, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 106603, 10, -4 },
{ 199914, 10, -4 },
{ 57932, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 }
},
y {
{ -1271, 10, -3 },
{ 95, 10, -3 },
{ -1405, 10, -3 },
{ 1095, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ -8434, 10, -4 },
{ -8434, 10, -4 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ 715, 10, -3 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ -1025, 10, -3 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ 715, 10, -3 },
{ 405, 10, -3 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ -1025, 10, -3 },
{ 1319, 10, -4 },
{ -715, 10, -3 },
{ -9419, 10, -4 },
{ -1025, 10, -3 },
{ -215, 10, -3 },
{ 1405, 10, -3 },
{ 715, 10, -3 },
{ 715, 10, -3 },
{ -1025, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down
},
aid1 {
5,
6,
17
},
aid2 {
7,
9,
4
}
}
}
}
}
},
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 { 462, 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 4
},
{
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 2
},
{
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 13
},
{
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 '00000371E07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000808141200210002500004C00008B00388EC2CC000000000000000000000000000
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 "4-[(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-hydroxytetradeca-1,3,5,7-
tetraenyl]oxiran-2-yl]butanoic 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 "4-[(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-hydroxytetradeca-1,3,5,7-
tetraenyl]-2-oxiranyl]butanoic 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 "4-[(2S,3S)-3-[(1E,3E,5E
,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoi
c 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 "4-[(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-hydroxytetradeca-1,3,5,7-
tetraenyl]oxiran-2-yl]butanoic 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 "4-[(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-oxidanyltetradeca-1,3,5,7
-tetraenyl]oxiran-2-yl]butanoic 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 "4-[(2S,3S)-3-[(1E,3E,5E,7E,9S)-9-hydroxytetradeca-1,3,5,7-
tetraenyl]oxiran-2-yl]butyric 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/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-
19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(
H,22,23)/b6-4+,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YNHSGCYEQVDEOY-COBRGRBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "334.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(C=CC=CC=CC=CC1C(O1)CCCC(=O)O)O"
},
{
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@@H](/C=C/C=C/C=C/C=C/[C@H]1[C@@H](O1)CCCC(=O)O)O"
},
{
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 { 701, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "334.21440943"
}
},
count {
heavy-atom 24,
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
}
}
}