PC-Compounds ::= {
{
id {
id cid 23724711
},
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
4,
8,
15,
43,
15,
5,
8,
22,
6,
23,
24,
7,
25,
26,
9,
27,
28,
12,
10,
29,
30,
11,
31,
32,
13,
33,
34,
14,
35,
15,
36,
37,
16,
38,
17,
39,
18,
40,
41,
19,
42,
20,
44,
21,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 8,
below 22,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 1,
lbottom 4,
right 12,
rtop 14,
rbottom 35,
parity same,
type planar
},
planar {
left 14,
ltop 12,
lbottom 38,
right 16,
rtop 17,
rbottom 39,
parity same,
type planar
},
planar {
left 18,
ltop 17,
lbottom 42,
right 19,
rtop 20,
rbottom 44,
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
},
conformers {
{
x {
{ 6501, 10, -3 },
{ 147953, 10, -4 },
{ 139292, 10, -4 },
{ 7001, 10, -3 },
{ 78671, 10, -4 },
{ 87331, 10, -4 },
{ 95991, 10, -4 },
{ 6001, 10, -3 },
{ 104651, 10, -4 },
{ 113312, 10, -4 },
{ 121972, 10, -4 },
{ 5135, 10, -3 },
{ 130632, 10, -4 },
{ 4269, 10, -3 },
{ 139292, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 74394, 10, -4 },
{ 82656, 10, -4 },
{ 74685, 10, -4 },
{ 83346, 10, -4 },
{ 91316, 10, -4 },
{ 99976, 10, -4 },
{ 92006, 10, -4 },
{ 100666, 10, -4 },
{ 108637, 10, -4 },
{ 117297, 10, -4 },
{ 109326, 10, -4 },
{ 117987, 10, -4 },
{ 125957, 10, -4 },
{ 5135, 10, -3 },
{ 134617, 10, -4 },
{ 126647, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 153322, 10, -4 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 }
},
y {
{ -2616, 10, -3 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -21884, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -63, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -237, 10, -2 },
{ -156, 10, -2 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ -6, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 275, 10, -2 },
{ 337, 10, -2 },
{ 275, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
4
},
aid2 {
5
}
}
}
}
}
},
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 { 38, 10, 1 }
},
{
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 12
},
{
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 '00000371E07830000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000008002020
0008080100000808041200010000500004800008800388C8A08000000000000000000000000000
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 "8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octano
ic 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 "8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]-2-oxiranyl]octano
ic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylide
ne]oxiran-2-yl]octanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octano
ic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octano
ic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]capryl
ic 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/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6
-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b4-3-
,10-7-,16-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AAJODOMQIUQTFG-XAICKWAHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 49, 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=CCC=CC=C1C(O1)CCCCCCCC(=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=C\C=C/1\C(O1)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 { 498, 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 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}