PC-Compounds ::= {
{
id {
id cid 5462109
},
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 20,
value 11
}
}
},
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,
19,
20,
20,
20
},
aid2 {
18,
52,
18,
4,
5,
21,
22,
6,
23,
24,
7,
25,
26,
8,
27,
28,
9,
29,
30,
13,
31,
32,
18,
33,
34,
11,
12,
35,
36,
14,
37,
38,
17,
39,
40,
15,
41,
20,
42,
43,
16,
44,
19,
45,
46,
19,
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 {
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 19,
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 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 94651, 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 },
{ 118078, 10, -4 },
{ 114092, 10, -4 },
{ 97206, 10, -4 },
{ 101191, 10, -4 },
{ 105866, 10, -4 },
{ 109851, 10, -4 },
{ 103312, 10, -4 },
{ 109417, 10, -4 },
{ 105432, 10, -4 },
{ 117341, 10, -4 },
{ 109851, 10, -4 },
{ 105866, 10, -4 },
{ 126002, 10, -4 },
{ 126002, 10, -4 },
{ 89282, 10, -4 },
{ 97751, 10, -4 },
{ 91551, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -25185, 10, -4 },
{ -40185, 10, -4 },
{ -30185, 10, -4 },
{ -25185, 10, -4 },
{ -25185, 10, -4 },
{ -30185, 10, -4 },
{ -30185, 10, -4 },
{ -25185, 10, -4 },
{ -25185, 10, -4 },
{ 14815, 10, -4 },
{ 19815, 10, -4 },
{ 4815, 10, -4 },
{ -30185, 10, -4 },
{ 29815, 10, -4 },
{ -25185, 10, -4 },
{ -15185, 10, -4 },
{ -185, 10, -4 },
{ -30185, 10, -4 },
{ -10185, 10, -4 },
{ 34815, 10, -4 },
{ -34934, 10, -4 },
{ -34934, 10, -4 },
{ -20435, 10, -4 },
{ -20435, 10, -4 },
{ -20435, 10, -4 },
{ -20435, 10, -4 },
{ -34934, 10, -4 },
{ -34934, 10, -4 },
{ -34934, 10, -4 },
{ -34934, 10, -4 },
{ -20435, 10, -4 },
{ -20435, 10, -4 },
{ -20435, 10, -4 },
{ -20435, 10, -4 },
{ 13739, 10, -4 },
{ 20641, 10, -4 },
{ 20892, 10, -4 },
{ 13989, 10, -4 },
{ 5892, 10, -4 },
{ -1011, 10, -4 },
{ -36385, 10, -4 },
{ 28739, 10, -4 },
{ 35641, 10, -4 },
{ -28285, 10, -4 },
{ -9359, 10, -4 },
{ -16261, 10, -4 },
{ 2915, 10, -4 },
{ -13285, 10, -4 },
{ 37915, 10, -4 },
{ 40185, 10, -4 },
{ 29446, 10, -4 },
{ -28285, 10, -4 }
}
}
}
}
},
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 { 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)-(1811C)octadeca-9,12-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 "(9Z,12Z)-(1811C)octadeca-9,12-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 "(9Z,12Z)-(1811C)octadeca-9,12-die
noic 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)-(1811C)octadeca-9,12-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 "(9Z,12Z)-(1811C)octadeca-9,12-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 "(9Z,12Z)-(1811C)octadeca-9,12-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/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-/i1-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OYHQOLUKZRVURQ-JHJRSUEZSA-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 "279.2516629"
},
{
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 "279.4"
},
{
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 "[11CH3]CCCC/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 "279.2516629"
}
},
count {
heavy-atom 20,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 1,
covalent-unit 1,
tautomers -1
}
}
}