PC-Compounds ::= {
{
id {
id cid 59755709
},
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
},
element {
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
},
charge {
{
aid 2,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
19,
19,
20,
20,
21
},
aid2 {
10,
48,
13,
13,
5,
6,
22,
23,
7,
24,
25,
8,
26,
27,
13,
28,
29,
9,
30,
11,
31,
12,
15,
32,
14,
33,
34,
16,
35,
36,
18,
38,
19,
37,
39,
40,
41,
18,
20,
42,
43,
44,
21,
45,
21,
46,
47
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 12,
bottom 15,
below 32,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 30,
right 9,
rtop 11,
rbottom 31,
parity same,
type planar
},
planar {
left 14,
ltop 11,
lbottom 38,
right 18,
rtop 17,
rbottom 44,
parity same,
type planar
},
planar {
left 15,
ltop 10,
lbottom 37,
right 19,
rtop 45,
rbottom 21,
parity opposite,
type planar
},
planar {
left 20,
ltop 17,
lbottom 46,
right 21,
rtop 19,
rbottom 47,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 6001, 10, -3 },
{ 7404, 10, -3 },
{ 3403, 10, -3 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 4269, 10, -3 },
{ 827, 10, -2 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 827, 10, -2 },
{ 5135, 10, -3 },
{ 7404, 10, -3 },
{ 6001, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 369, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -131, 10, -2 },
{ -231, 10, -2 },
{ -81, 10, -2 },
{ -281, 10, -2 },
{ -131, 10, -2 },
{ -81, 10, -2 },
{ 319, 10, -2 },
{ 19, 10, -2 },
{ 219, 10, -2 },
{ -381, 10, -2 },
{ 69, 10, -2 },
{ 369, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 169, 10, -2 },
{ 319, 10, -2 },
{ 319, 10, -2 },
{ 369, 10, -2 },
{ -7274, 10, -4 },
{ -14177, 10, -4 },
{ -28926, 10, -4 },
{ -22023, 10, -4 },
{ -3351, 10, -4 },
{ -3351, 10, -4 },
{ -22274, 10, -4 },
{ -29177, 10, -4 },
{ -193, 10, -2 },
{ -112, 10, -2 },
{ 381, 10, -2 },
{ 7726, 10, -4 },
{ 823, 10, -4 },
{ 16074, 10, -4 },
{ 22977, 10, -4 },
{ 431, 10, -2 },
{ 38, 10, -2 },
{ 22269, 10, -4 },
{ 138, 10, -2 },
{ 11531, 10, -4 },
{ 22977, 10, -4 },
{ 16074, 10, -4 },
{ 2, 10, 0 },
{ 257, 10, -2 },
{ 35, 10, -1 },
{ 431, 10, -2 },
{ 338, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
10
},
aid2 {
1
}
}
}
}
}
},
charge -1,
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 { 359, 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 11
},
{
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 '00000371E07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
000808010000080814120001000050000480000890038848000000000000000000000000000000
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 "(6Z,9Z,12Z,14E)-16-hydroxyoctadeca-6,9,12,14-tetraenoate"
},
{
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 "(6Z,9Z,12Z,14E)-16-hydroxyoctadeca-6,9,12,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6Z,9Z,12Z,14E)-16-hydroxyocta
deca-6,9,12,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6Z,9Z,12Z,14E)-16-hydroxyoctadeca-6,9,12,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6Z,9Z,12Z,14E)-16-oxidanyloctadeca-6,9,12,14-tetraenoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6Z,9Z,12Z,14E)-16-hydroxyoctadeca-6,9,12,14-tetraenoate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H28O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-
14-16-18(20)21/h3,5-6,8-9,11,13,15,17,19H,2,4,7,10,12,14,16H2,1H3,(H,20,21)/p-
1/b5-3-,8-6-,11-9-,15-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DJKDYDSBLPTYDK-HJZRZKEBSA-M"
},
{
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 "291.19601972"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H27O3-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "291.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C=CC=CCC=CCC=CCCCCC(=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 "CCC(/C=C/C=C\C/C=C\C/C=C\CCCCC(=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 { 604, 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 "291.19601972"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}