PC-Compounds ::= {
{
id {
id cid 10356687
},
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
},
element {
o,
o,
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
},
isotope {
{
aid 35,
value 2
},
{
aid 36,
value 2
},
{
aid 39,
value 2
},
{
aid 40,
value 2
},
{
aid 42,
value 2
},
{
aid 49,
value 2
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
20,
20,
20
},
aid2 {
19,
52,
19,
4,
5,
21,
22,
6,
23,
24,
7,
25,
26,
8,
27,
28,
9,
29,
30,
13,
31,
32,
19,
33,
34,
11,
12,
35,
36,
14,
37,
38,
17,
39,
40,
15,
41,
20,
42,
43,
16,
44,
18,
45,
46,
18,
47,
48,
49,
50,
51
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 20,
bottom 42,
below 43,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 41,
right 15,
rtop 16,
rbottom 44,
parity same,
type planar
},
planar {
left 17,
ltop 12,
lbottom 47,
right 18,
rtop 16,
rbottom 48,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 106412, 10, -4 },
{ 100212, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 115072, 10, -4 },
{ 108872, 10, -4 },
{ 103312, 10, -4 },
{ 103022, 10, -4 },
{ 96772, 10, -4 },
{ 117341, 10, -4 },
{ 109851, 10, -4 },
{ 105866, 10, -4 },
{ 126002, 10, -4 },
{ 126002, 10, -4 },
{ 85991, 10, -4 },
{ 79885, 10, -4 },
{ 83871, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -231, 10, -2 },
{ -381, 10, -2 },
{ -281, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 119, 10, -2 },
{ 169, 10, -2 },
{ 69, 10, -2 },
{ -281, 10, -2 },
{ 269, 10, -2 },
{ -231, 10, -2 },
{ -131, 10, -2 },
{ 19, 10, -2 },
{ -81, 10, -2 },
{ -281, 10, -2 },
{ 319, 10, -2 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -3285, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ -1835, 10, -3 },
{ 17269, 10, -4 },
{ 6531, 10, -4 },
{ 17977, 10, -4 },
{ 11074, 10, -4 },
{ 12269, 10, -4 },
{ 1531, 10, -4 },
{ -343, 10, -2 },
{ 25424, 10, -4 },
{ 32726, 10, -4 },
{ -262, 10, -2 },
{ -7274, 10, -4 },
{ -14177, 10, -4 },
{ 5, 10, -1 },
{ -112, 10, -2 },
{ 381, 10, -2 },
{ 32977, 10, -4 },
{ 26074, 10, -4 },
{ -262, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
14
},
aid2 {
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 267, 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 2
},
{
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 14
},
{
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 '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000800808000020800000200880020D208000000002000
0008080100000800001200010000400004800008000388C8A08000000000000000000000000000
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 "(9Z,12Z)-14,14,15,15,17,18-hexadeuteriooctadeca-9,12-dieno
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 "(9Z,12Z)-14,14,15,15,17,18-hexadeuteriooctadeca-9,12-dieno
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 "(9Z,12Z)-14,14,15,15,17,18-hexadeuteriooctad
eca-9,12-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9Z,12Z)-14,14,15,15,17,18-hexadeuteriooctadeca-9,12-dieno
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 "(9Z,12Z)-14,14,15,15,17,18-hexadeuteriooctadeca-9,12-dieno
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 "(9Z,12Z)-14,14,15,15,17,18-hexadeuteriooctadeca-9,12-dieno
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/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/i1D,2D,4D2,5D2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OYHQOLUKZRVURQ-NGLRJNSESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 68, 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 "286.277890735"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H32O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CCCCCCCCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2H]CC([2H])CC([2H])([2H])C([2H])([2H])/C=C\C/C=C\CCCCCCCC
(=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 { 373, 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 "286.277890735"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 6,
covalent-unit 1,
tautomers -1
}
}
}