PC-Compounds ::= {
{
id {
id cid 6446027
},
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
},
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
18,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
16,
51,
16,
17,
5,
6,
22,
23,
7,
24,
25,
8,
26,
27,
9,
28,
29,
10,
30,
31,
15,
32,
33,
16,
34,
35,
12,
13,
36,
37,
14,
38,
39,
17,
40,
41,
18,
42,
43,
19,
44,
20,
45,
46,
47,
21,
48,
21,
49,
50
},
order {
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 15,
ltop 9,
lbottom 44,
right 19,
rtop 21,
rbottom 48,
parity same,
type planar
},
planar {
left 20,
ltop 17,
lbottom 49,
right 21,
rtop 50,
rbottom 19,
parity opposite,
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
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 109157, 10, -4 },
{ 113142, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 130029, 10, -4 },
{ 126044, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 117817, 10, -4 },
{ 121803, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 103312, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 137953, 10, -4 }
},
y {
{ -3905, 10, -3 },
{ -2405, 10, -3 },
{ 2095, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ -905, 10, -3 },
{ 1595, 10, -3 },
{ -1405, 10, -3 },
{ 2095, 10, -3 },
{ -2405, 10, -3 },
{ 3095, 10, -3 },
{ 3595, 10, -3 },
{ 3595, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ -2905, 10, -3 },
{ 3095, 10, -3 },
{ 3595, 10, -3 },
{ 3595, 10, -3 },
{ 3595, 10, -3 },
{ 3095, 10, -3 },
{ -127, 10, -4 },
{ 6776, 10, -4 },
{ 7027, 10, -4 },
{ 124, 10, -4 },
{ -7973, 10, -4 },
{ -14876, 10, -4 },
{ 14873, 10, -4 },
{ 21776, 10, -4 },
{ -15127, 10, -4 },
{ -8224, 10, -4 },
{ 22027, 10, -4 },
{ 15124, 10, -4 },
{ -22973, 10, -4 },
{ -29876, 10, -4 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 407, 10, -2 },
{ 407, 10, -2 },
{ 407, 10, -2 },
{ 407, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 3405, 10, -3 },
{ 41319, 10, -4 },
{ 3905, 10, -3 },
{ 30581, 10, -4 },
{ 4215, 10, -3 },
{ 4215, 10, -3 },
{ 2475, 10, -3 },
{ -4215, 10, -3 }
}
}
}
}
},
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 { 329, 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 14
},
{
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 '00000371E07830000000000000000000000000000000000000000000
00000000000000000000001A000008000008048080000208000002008800A0D208000000002000
0008080100004808001200010000400004800008818388C8A08000000000000000000000000000
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 "(9Z,11E)-13-oxooctadeca-9,11-dienoic 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 "(9Z,11E)-13-oxooctadeca-9,11-dienoic 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 "(9Z,11E)-13-oxooctadeca-9,11-dienoic 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 "(9Z,11E)-13-oxooctadeca-9,11-dienoic 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 "(9Z,11E)-13-oxidanylideneoctadeca-9,11-dienoic 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 "(9Z,11E)-13-ketooctadeca-9,11-dienoic 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/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-
13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JHXAZBBVQSRKJR-BSZOFBHHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "294.21949481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H30O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "294.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(=O)C=CC=CCCCCCCCC(=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 "CCCCCC(=O)/C=C/C=C\CCCCCCCC(=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 { 544, 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 "294.21949481"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}