PC-Compounds ::= {
{
id {
id cid 5280383
},
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
},
element {
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,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23
},
aid2 {
4,
5,
11,
44,
11,
5,
6,
24,
8,
25,
7,
26,
27,
9,
28,
29,
10,
30,
11,
31,
32,
12,
33,
17,
34,
14,
15,
35,
36,
16,
37,
38,
18,
39,
40,
19,
41,
42,
20,
43,
21,
45,
46,
47,
48,
23,
49,
22,
50,
23,
51,
52,
53
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 8,
bottom 4,
below 25,
parity counterclockwise,
type tetrahedral
},
planar {
left 8,
ltop 5,
lbottom 30,
right 10,
rtop 33,
rbottom 12,
parity opposite,
type planar
},
planar {
left 12,
ltop 10,
lbottom 34,
right 17,
rtop 43,
rbottom 20,
parity opposite,
type planar
},
planar {
left 18,
ltop 15,
lbottom 45,
right 21,
rtop 22,
rbottom 50,
parity same,
type planar
},
planar {
left 20,
ltop 17,
lbottom 49,
right 23,
rtop 22,
rbottom 53,
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
},
conformers {
{
x {
{ 90991, 10, -4 },
{ 139292, 10, -4 },
{ 130632, 10, -4 },
{ 95991, 10, -4 },
{ 85991, 10, -4 },
{ 104651, 10, -4 },
{ 113312, 10, -4 },
{ 77331, 10, -4 },
{ 121972, 10, -4 },
{ 68671, 10, -4 },
{ 130632, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 100375, 10, -4 },
{ 81607, 10, -4 },
{ 108637, 10, -4 },
{ 100666, 10, -4 },
{ 109326, 10, -4 },
{ 117297, 10, -4 },
{ 77331, 10, -4 },
{ 125957, 10, -4 },
{ 117987, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 5135, 10, -3 },
{ 144662, 10, -4 },
{ 2, 10, 0 },
{ 4825, 10, -3 },
{ 5672, 10, -3 },
{ 5445, 10, -3 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 1574, 10, -3 },
{ 294, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ 294, 10, -2 },
{ 244, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 244, 10, -2 },
{ 244, 10, -2 },
{ 294, 10, -2 },
{ -156, 10, -2 },
{ -206, 10, -2 },
{ -56, 10, -2 },
{ -306, 10, -2 },
{ 244, 10, -2 },
{ -6, 10, -2 },
{ -356, 10, -2 },
{ 294, 10, -2 },
{ 94, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ 20016, 10, -4 },
{ 20016, 10, -4 },
{ 3415, 10, -3 },
{ 3415, 10, -3 },
{ 1965, 10, -3 },
{ 1965, 10, -3 },
{ 356, 10, -2 },
{ 3415, 10, -3 },
{ 3415, 10, -3 },
{ 182, 10, -2 },
{ 356, 10, -2 },
{ -14523, 10, -4 },
{ -21426, 10, -4 },
{ -21677, 10, -4 },
{ -14774, 10, -4 },
{ -6677, 10, -4 },
{ 226, 10, -4 },
{ -29523, 10, -4 },
{ -36426, 10, -4 },
{ 182, 10, -2 },
{ 263, 10, -2 },
{ -37, 10, -2 },
{ -40969, 10, -4 },
{ -387, 10, -2 },
{ -30231, 10, -4 },
{ 356, 10, -2 },
{ 125, 10, -2 },
{ 8574, 10, -4 },
{ 15477, 10, -4 },
{ 275, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
4,
5
},
aid2 {
6,
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 { 432, 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 3
},
{
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 1
},
{
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 '00000371E07830000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000808041200210002500004C00008A00388EC2CC000000000000000000000000000
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,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]ox
iran-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,5Z,8Z)-tetradeca-1,3,5,8-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,5Z
,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic 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,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]ox
iran-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,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]ox
iran-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,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]ox
iran-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/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(
23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-
6-,10-9-,12-11+,15-13+/t18-,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 "UFPQIRYSPUYQHK-WAQVJNLQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 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 "318.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CC=CC=CC1C(O1)CCCC(=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=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=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 { 498, 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 "318.21949481"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}