PC-Compounds ::= {
{
id {
id cid 23724712
},
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,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
21
},
aid2 {
8,
20,
49,
20,
5,
6,
8,
22,
9,
10,
23,
7,
24,
25,
11,
26,
27,
12,
15,
28,
29,
12,
30,
13,
31,
32,
33,
14,
34,
35,
16,
36,
37,
17,
38,
18,
39,
40,
19,
43,
20,
41,
42,
21,
44,
45,
46,
47,
48
},
order {
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 6,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 10,
below 23,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 9,
lbottom 38,
right 17,
rtop 19,
rbottom 43,
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 {
{ 83733, 10, -4 },
{ 100773, 10, -4 },
{ 109434, 10, -4 },
{ 66132, 10, -4 },
{ 58042, 10, -4 },
{ 66132, 10, -4 },
{ 74793, 10, -4 },
{ 74223, 10, -4 },
{ 48532, 10, -4 },
{ 61132, 10, -4 },
{ 74793, 10, -4 },
{ 71132, 10, -4 },
{ 83453, 10, -4 },
{ 83453, 10, -4 },
{ 411, 10, -2 },
{ 92113, 10, -4 },
{ 3159, 10, -3 },
{ 92113, 10, -4 },
{ 29511, 10, -4 },
{ 100773, 10, -4 },
{ 2, 10, 0 },
{ 71657, 10, -4 },
{ 57072, 10, -4 },
{ 64012, 10, -4 },
{ 60027, 10, -4 },
{ 76913, 10, -4 },
{ 80898, 10, -4 },
{ 51442, 10, -4 },
{ 43646, 10, -4 },
{ 57488, 10, -4 },
{ 72672, 10, -4 },
{ 68687, 10, -4 },
{ 74777, 10, -4 },
{ 85574, 10, -4 },
{ 89559, 10, -4 },
{ 81332, 10, -4 },
{ 77347, 10, -4 },
{ 42389, 10, -4 },
{ 94234, 10, -4 },
{ 98219, 10, -4 },
{ 89993, 10, -4 },
{ 86007, 10, -4 },
{ 26982, 10, -4 },
{ 35707, 10, -4 },
{ 30373, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 106143, 10, -4 }
},
y {
{ -31566, 10, -4 },
{ 41222, 10, -4 },
{ 26222, 10, -4 },
{ -28778, 10, -4 },
{ -34656, 10, -4 },
{ -18778, 10, -4 },
{ -13778, 10, -4 },
{ -34656, 10, -4 },
{ -31566, 10, -4 },
{ -44167, 10, -4 },
{ -3778, 10, -4 },
{ -44167, 10, -4 },
{ 1222, 10, -4 },
{ 11222, 10, -4 },
{ -38257, 10, -4 },
{ 16222, 10, -4 },
{ -35167, 10, -4 },
{ 26222, 10, -4 },
{ -25386, 10, -4 },
{ 31222, 10, -4 },
{ -22295, 10, -4 },
{ -25964, 10, -4 },
{ -28532, 10, -4 },
{ -12952, 10, -4 },
{ -19855, 10, -4 },
{ -19604, 10, -4 },
{ -12702, 10, -4 },
{ -26092, 10, -4 },
{ -27749, 10, -4 },
{ -49183, 10, -4 },
{ 2048, 10, -4 },
{ -4855, 10, -4 },
{ -49183, 10, -4 },
{ -4604, 10, -4 },
{ 2298, 10, -4 },
{ 17048, 10, -4 },
{ 10145, 10, -4 },
{ -44322, 10, -4 },
{ 10396, 10, -4 },
{ 17298, 10, -4 },
{ 32048, 10, -4 },
{ 25145, 10, -4 },
{ -39316, 10, -4 },
{ -25169, 10, -4 },
{ -19246, 10, -4 },
{ -16399, 10, -4 },
{ -2038, 10, -3 },
{ -28192, 10, -4 },
{ 44322, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
4,
5
},
aid2 {
6,
9
}
}
}
}
}
},
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 { 382, 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 11
},
{
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 '00000371E07830000000000000000000000000000001000000000000
00000000000000000000001A00000800000D048080000208000002008800A0D208000000002000
0008080100004800001200010000400004800008018388C8E08E80000000000000000000000000
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-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]oc
tanoic 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-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]-1-cyclopent-3-enyl]oc
tanoic 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-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]c
yclopent-3-en-1-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-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]oc
tanoic 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-[(1S,5S)-2-oxidanylidene-5-[(Z)-pent-2-enyl]cyclopent-3-
en-1-yl]octanoic 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-[(1S,5S)-2-keto-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]c
aprylic 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/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-
4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IYEHRWJNUWAXAD-JMTMCXQRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 45, 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=CCC1C=CC(=O)C1CCCCCCCC(=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@H]1C=CC(=O)[C@H]1CCCCCCCC(=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 { 544, 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 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}