PC-Compounds ::= {
{
id {
id cid 44715414
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21
},
aid2 {
9,
40,
12,
44,
22,
54,
22,
6,
7,
23,
24,
8,
25,
26,
9,
27,
28,
10,
29,
30,
12,
31,
11,
32,
33,
13,
34,
35,
14,
36,
15,
37,
38,
16,
39,
41,
42,
43,
17,
45,
20,
46,
19,
20,
47,
48,
21,
49,
50,
51,
22,
52,
53
},
order {
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 7,
bottom 12,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 9,
bottom 14,
below 36,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 12,
lbottom 39,
right 16,
rtop 45,
rbottom 17,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 46,
right 20,
rtop 18,
rbottom 51,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 80622, 10, -4 },
{ 149904, 10, -4 },
{ 71962, 10, -4 },
{ 158564, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 94651, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 75252, 10, -4 },
{ 145919, 10, -4 },
{ 153889, 10, -4 },
{ 71962, 10, -4 },
{ 94651, 10, -4 },
{ 161664, 10, -4 },
{ 163933, 10, -4 },
{ 155464, 10, -4 },
{ 75252, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 40611, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 275, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 206, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 94, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 237, 10, -2 },
{ 306, 10, -2 },
{ 12131, 10, -4 },
{ 206, 10, -2 },
{ 22869, 10, -4 },
{ -6, 10, -2 },
{ 63, 10, -2 },
{ 237, 10, -2 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ 156, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -306, 10, -2 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
9,
12
},
aid2 {
1,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 323, 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 3
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000809141200010000500004C00009900388C0A00000000000000000000000000000
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 "(5Z,7E)-9,10-dihydroxyoctadeca-5,7-dienoic 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 "(5Z,7E)-9,10-dihydroxyoctadeca-5,7-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,7E)-9,10-dihydroxyoctadeca-5,7-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 "(5Z,7E)-9,10-dihydroxyoctadeca-5,7-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,7E)-9,10-bis(oxidanyl)octadeca-5,7-dienoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,7E)-9,10-dihydroxyoctadeca-5,7-dienoic 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/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6
-9-12-15-18(21)22/h6,8,11,14,16-17,19-20H,2-5,7,9-10,12-13,15H2,1H3,(H,21,22)/
b8-6-,14-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PYPUTEDRWCPNSK-ZJHFMPGASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 42, 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 "312.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "312.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC(C(C=CC=CCCCC(=O)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 "CCCCCCCCC(C(/C=C/C=C\CCCC(=O)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 { 778, 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 "312.23005950"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}