PC-Compounds ::= {
{
id {
id cid 57370015
},
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,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
21,
22
},
aid2 {
4,
5,
23,
53,
23,
5,
6,
24,
7,
25,
8,
26,
27,
9,
28,
29,
30,
31,
32,
10,
33,
11,
34,
12,
35,
36,
13,
37,
16,
38,
15,
17,
39,
40,
18,
41,
42,
20,
43,
44,
23,
45,
46,
21,
47,
21,
22,
48,
49,
22,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 6,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 7,
bottom 4,
below 25,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 33,
right 10,
rtop 11,
rbottom 34,
parity any,
type planar
},
planar {
left 12,
ltop 11,
lbottom 37,
right 13,
rtop 16,
rbottom 38,
parity any,
type planar
},
planar {
left 18,
ltop 15,
lbottom 47,
right 21,
rtop 19,
rbottom 51,
parity any,
type planar
},
planar {
left 20,
ltop 16,
lbottom 50,
right 22,
rtop 19,
rbottom 52,
parity any,
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 {
{ 177594, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 182594, 10, -4 },
{ 172594, 10, -4 },
{ 191254, 10, -4 },
{ 163933, 10, -4 },
{ 199914, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 186978, 10, -4 },
{ 16821, 10, -3 },
{ 195239, 10, -4 },
{ 187269, 10, -4 },
{ 167919, 10, -4 },
{ 159948, 10, -4 },
{ 196814, 10, -4 },
{ 205284, 10, -4 },
{ 203014, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 68671, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -616, 10, -3 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -1884, 10, -4 },
{ -1884, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 7869, 10, -4 },
{ -37, 10, -2 },
{ 137, 10, -2 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 137, 10, -2 },
{ -37, 10, -2 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -37, 10, -2 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -37, 10, -2 },
{ 137, 10, -2 },
{ 137, 10, -2 },
{ 44, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
crossed,
crossed,
crossed,
crossed
},
aid1 {
4,
5,
9,
12,
18,
20
},
aid2 {
6,
7,
10,
13,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 432, 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 3
},
{
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 1
},
{
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 '00000371E07830000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800001200010002400004C0000800038800000000000000000000000000000000
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 "16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraeno
ic 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 "16-[(2S,3R)-3-ethyl-2-oxiranyl]hexadeca-5,8,11,14-tetraeno
ic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,
11,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraeno
ic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraeno
ic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraeno
ic 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/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7
-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,
21,22)/t18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GPQVVJQEBXAKBJ-MOPGFXCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "318.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "318.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1C(O1)CC=CCC=CCC=CCC=CCCCC(=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@@H]1[C@@H](O1)CC=CCC=CCC=CCC=CCCCC(=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 { 498, 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 "318.21949481"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 0,
bond-chiral-undef 4,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}