PC-Compounds ::= {
{
id {
id cid 23724709
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
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,
13,
13,
14,
14,
15,
16,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
12,
38,
12,
15,
19,
5,
6,
22,
23,
7,
24,
25,
8,
26,
27,
9,
28,
29,
10,
30,
31,
11,
32,
33,
12,
34,
35,
13,
36,
14,
37,
15,
39,
40,
17,
18,
41,
42,
20,
43,
44,
45,
46,
21,
48,
21,
47,
49
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 9,
lbottom 36,
right 13,
rtop 14,
rbottom 37,
parity same,
type planar
},
planar {
left 14,
ltop 13,
lbottom 39,
right 15,
rtop 40,
rbottom 3,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 43,
right 20,
rtop 21,
rbottom 47,
parity same,
type planar
},
planar {
left 19,
ltop 3,
lbottom 48,
right 21,
rtop 49,
rbottom 20,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 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 },
{ 103312, 10, -4 },
{ 117341, 10, -4 },
{ 2, 10, 0 },
{ 106603, 10, -4 },
{ 126002, 10, -4 },
{ 123187, 10, -4 },
{ 127172, 10, -4 },
{ 143322, 10, -4 },
{ 135492, 10, -4 },
{ 129292, 10, -4 },
{ 123092, 10, -4 },
{ 143322, 10, -4 },
{ 134662, 10, -4 },
{ 123923, 10, -4 }
},
y {
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -387, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -144, 10, -2 },
{ -156, 10, -2 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ 306, 10, -2 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 144, 10, -2 },
{ -6, 10, -2 },
{ 156, 10, -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 { 352, 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 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 '00000371E07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000800A08002020800000600880020D208000008002020
0008080100000808001200010000400004800008800388C8A08000000000000000000000000000
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,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-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,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-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,11E)-12-[(1E,3Z)-hexa-1,3-
dienoxy]dodeca-9,11-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 "(9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-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,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-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,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-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/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-
12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/b4-3-,11-
9-,16-13+,17-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QWRJRLCIDLDGLM-GTTHPXIQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 54, 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 "292.20384475"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H28O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "292.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CC=COC=CC=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 "CC/C=C\C=C\O/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 { 465, 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 "292.20384475"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}