PC-Compounds ::= {
{
id {
id cid 69594129
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
o,
o,
n,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
25,
26,
26,
26
},
aid2 {
24,
24,
5,
6,
27,
28,
7,
8,
37,
7,
29,
30,
8,
31,
32,
33,
34,
35,
36,
10,
11,
38,
39,
12,
40,
41,
13,
42,
43,
14,
44,
45,
15,
46,
47,
16,
48,
49,
24,
50,
51,
21,
52,
18,
19,
53,
54,
20,
55,
56,
23,
57,
58,
26,
59,
60,
22,
61,
25,
62,
63,
25,
64,
65,
66,
67,
68
},
order {
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,
single,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 14,
lbottom 52,
right 21,
rtop 22,
rbottom 61,
parity same,
type planar
},
planar {
left 23,
ltop 19,
lbottom 64,
right 25,
rtop 22,
rbottom 65,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 50316, 10, -4 },
{ 50316, 10, -4 },
{ 41656, 10, -4 },
{ 58976, 10, -4 },
{ 41656, 10, -4 },
{ 58976, 10, -4 },
{ 43301, 10, -4 },
{ 51962, 10, -4 },
{ 34641, 10, -4 },
{ 60622, 10, -4 },
{ 25981, 10, -4 },
{ 69282, 10, -4 },
{ 1732, 10, -3 },
{ 77942, 10, -4 },
{ 86602, 10, -4 },
{ 77942, 10, -4 },
{ 86602, 10, -4 },
{ 77942, 10, -4 },
{ 86602, 10, -4 },
{ 86602, 10, -4 },
{ 95263, 10, -4 },
{ 866, 10, -3 },
{ 95263, 10, -4 },
{ 69282, 10, -4 },
{ 47216, 10, -4 },
{ 53416, 10, -4 },
{ 3555, 10, -3 },
{ 39535, 10, -4 },
{ 61097, 10, -4 },
{ 65082, 10, -4 },
{ 39535, 10, -4 },
{ 3555, 10, -3 },
{ 65082, 10, -4 },
{ 61097, 10, -4 },
{ 50316, 10, -4 },
{ 39316, 10, -4 },
{ 47287, 10, -4 },
{ 55947, 10, -4 },
{ 47976, 10, -4 },
{ 38626, 10, -4 },
{ 30656, 10, -4 },
{ 56636, 10, -4 },
{ 64607, 10, -4 },
{ 21996, 10, -4 },
{ 29966, 10, -4 },
{ 73267, 10, -4 },
{ 65297, 10, -4 },
{ 21306, 10, -4 },
{ 13335, 10, -4 },
{ 77942, 10, -4 },
{ 92708, 10, -4 },
{ 88723, 10, -4 },
{ 71836, 10, -4 },
{ 75822, 10, -4 },
{ 80497, 10, -4 },
{ 84482, 10, -4 },
{ 84048, 10, -4 },
{ 80063, 10, -4 },
{ 91972, 10, -4 },
{ 84482, 10, -4 },
{ 80497, 10, -4 },
{ 100632, 10, -4 },
{ 100632, 10, -4 },
{ 72382, 10, -4 },
{ 63913, 10, -4 },
{ 66182, 10, -4 }
},
y {
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 105739, 10, -4 },
{ 125739, 10, -4 },
{ 110739, 10, -4 },
{ 110739, 10, -4 },
{ 120739, 10, -4 },
{ 120739, 10, -4 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 45, 10, -1 },
{ 7, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 75, 10, -1 },
{ 100369, 10, -4 },
{ 100369, 10, -4 },
{ 111815, 10, -4 },
{ 104913, 10, -4 },
{ 104913, 10, -4 },
{ 111815, 10, -4 },
{ 126565, 10, -4 },
{ 119662, 10, -4 },
{ 119662, 10, -4 },
{ 126565, 10, -4 },
{ 131939, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 38, 10, -2 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 61077, 10, -4 },
{ 54174, 10, -4 },
{ 46077, 10, -4 },
{ 39174, 10, -4 },
{ 68923, 10, -4 },
{ 75826, 10, -4 },
{ 119, 10, -2 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 431, 10, -2 },
{ 269, 10, -2 },
{ 80369, 10, -4 },
{ 781, 10, -2 },
{ 69631, 10, -4 }
}
}
}
}
},
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 { 294, 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 2
},
{
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 13
},
{
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 '00000371F07B30000000000000000000000000000000000000002C00
00000000000000000000001E00100000000800C18004020802C00000880020D208000000002000
0008088108000800401200010010000004900088000388C8A08000000000000000000000000000
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)-octadeca-9,12-dienoate;piperazin-1-ium"
},
{
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)-octadeca-9,12-dienoate;piperazin-1-ium"
},
{
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)-octadeca-9,12-dienoate;piperazin-1-
ium"
},
{
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)-octadeca-9,12-dienoate;piperazin-1-ium"
},
{
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)-octadeca-9,12-dienoate;piperazin-1-ium"
},
{
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)-octadeca-9,12-dienoate;piperazin-1-ium"
},
{
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.C4H10N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-1
4-15-16-17-18(19)20;1-2-6-4-3-5-1/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);5-6H,
1-4H2/b7-6-,10-9-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QKPHPCMAVAOLBD-NBTZWHCOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.324628587"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H42N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.6"
},
{
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-].C1CNCC[NH2+]1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].C1CNCC[NH2+]1"
},
{
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 { 688, 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 "366.324628587"
}
},
count {
heavy-atom 26,
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 2,
tautomers -1
}
}
}