PC-Compounds ::= {
{
id {
id cid 60091587
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18
},
aid2 {
4,
5,
19,
43,
19,
5,
6,
20,
7,
21,
8,
22,
23,
9,
24,
25,
10,
26,
11,
27,
12,
28,
14,
29,
13,
30,
31,
17,
32,
33,
34,
35,
16,
17,
36,
37,
18,
38,
39,
40,
19,
41,
42
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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 1,
top 5,
bottom 6,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 7,
bottom 4,
below 21,
parity counterclockwise,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 26,
right 10,
rtop 12,
rbottom 28,
parity same,
type planar
},
planar {
left 9,
ltop 7,
lbottom 27,
right 11,
rtop 14,
rbottom 29,
parity same,
type planar
},
planar {
left 13,
ltop 12,
lbottom 32,
right 17,
rtop 15,
rbottom 40,
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
},
conformers {
{
x {
{ 6501, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 7001, 10, -3 },
{ 5135, 10, -3 },
{ 78671, 10, -4 },
{ 4269, 10, -3 },
{ 87331, 10, -4 },
{ 3403, 10, -3 },
{ 95991, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 95991, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 55626, 10, -4 },
{ 74394, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 82656, 10, -4 },
{ 74685, 10, -4 },
{ 4269, 10, -3 },
{ 87331, 10, -4 },
{ 2866, 10, -3 },
{ 10136, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 102191, 10, -4 },
{ 95991, 10, -4 },
{ 89791, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 2, 10, 0 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ -3993, 10, -3 },
{ 3373, 10, -3 },
{ 3373, 10, -3 },
{ -3127, 10, -3 },
{ -3127, 10, -3 },
{ -2627, 10, -3 },
{ -2627, 10, -3 },
{ -3127, 10, -3 },
{ -3127, 10, -3 },
{ -2627, 10, -3 },
{ -2627, 10, -3 },
{ -1627, 10, -3 },
{ -1127, 10, -3 },
{ -1627, 10, -3 },
{ 373, 10, -3 },
{ 1373, 10, -3 },
{ -127, 10, -3 },
{ 1873, 10, -3 },
{ 2873, 10, -3 },
{ -35654, 10, -4 },
{ -35654, 10, -4 },
{ -2152, 10, -3 },
{ -2152, 10, -3 },
{ -2152, 10, -3 },
{ -2152, 10, -3 },
{ -3747, 10, -3 },
{ -3747, 10, -3 },
{ -2937, 10, -3 },
{ -2937, 10, -3 },
{ -17346, 10, -4 },
{ -10444, 10, -4 },
{ -1437, 10, -3 },
{ -1627, 10, -3 },
{ -1007, 10, -3 },
{ -1627, 10, -3 },
{ -2096, 10, -4 },
{ 4807, 10, -4 },
{ 19556, 10, -4 },
{ 12654, 10, -4 },
{ 183, 10, -3 },
{ 12904, 10, -4 },
{ 19807, 10, -4 },
{ 3993, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
4,
5
},
aid2 {
6,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 342, 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 10
},
{
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
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800001200010002400004C0000800038800000000000000000000000000000000
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 "(5Z,8Z)-10-[(2R,3S)-3-[(Z)-but-2-enyl]oxiran-2-yl]deca-5,8
-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 "(5Z,8Z)-10-[(2R,3S)-3-[(Z)-but-2-enyl]-2-oxiranyl]deca-5,8
-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 "(5Z,8Z)-10-[(2R,3S)-3-[(Z
I>)-but-2-enyl]oxiran-2-yl]deca-5,8-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 "(5Z,8Z)-10-[(2R,3S)-3-[(Z)-but-2-enyl]oxiran-2-yl]deca-5,8
-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 "(5Z,8Z)-10-[(2R,3S)-3-[(Z)-but-2-enyl]oxiran-2-yl]deca-5,8
-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 "(5Z,8Z)-10-[(2R,3S)-3-[(Z)-but-2-enyl]oxiran-2-yl]deca-5,8
-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/C16H24O3/c1-2-3-11-14-15(19-14)12-9-7-5-4-6-8-10-
13-16(17)18/h2-4,6-7,9,14-15H,5,8,10-13H2,1H3,(H,17,18)/b3-2-,6-4-,9-7-/t14-,1
5+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OHWRBKZKMQMLMH-SXYGROQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 33, 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 "264.17254462"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H24O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "264.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC=CCC1C(O1)CC=CCC=CCCCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C=C\C[C@H]1[C@H](O1)C/C=C\C/C=C\CCCC(=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 "264.17254462"
}
},
count {
heavy-atom 19,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}