PC-Compounds ::= {
{
id {
id cid 11537064
},
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
},
element {
o,
o,
o,
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
}
},
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,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
4,
5,
23,
55,
23,
5,
6,
24,
7,
25,
8,
26,
27,
9,
28,
29,
10,
30,
11,
31,
12,
32,
13,
33,
14,
34,
35,
16,
36,
37,
19,
38,
39,
17,
18,
40,
41,
20,
42,
20,
43,
44,
21,
45,
46,
23,
47,
48,
49,
22,
50,
51,
52,
53,
54
},
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,
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
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 25,
parity clockwise,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 30,
right 10,
rtop 32,
rbottom 12,
parity opposite,
type planar
},
planar {
left 9,
ltop 7,
lbottom 31,
right 11,
rtop 33,
rbottom 13,
parity opposite,
type planar
},
planar {
left 16,
ltop 13,
lbottom 42,
right 20,
rtop 49,
rbottom 17,
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,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 120263, 10, -4 },
{ 194545, 10, -4 },
{ 185885, 10, -4 },
{ 125263, 10, -4 },
{ 115263, 10, -4 },
{ 133923, 10, -4 },
{ 106603, 10, -4 },
{ 142583, 10, -4 },
{ 97942, 10, -4 },
{ 151244, 10, -4 },
{ 89282, 10, -4 },
{ 159904, 10, -4 },
{ 80622, 10, -4 },
{ 168564, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 177224, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 185885, 10, -4 },
{ 129647, 10, -4 },
{ 110879, 10, -4 },
{ 137908, 10, -4 },
{ 129938, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 142583, 10, -4 },
{ 97942, 10, -4 },
{ 151244, 10, -4 },
{ 89282, 10, -4 },
{ 155919, 10, -4 },
{ 163889, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 172549, 10, -4 },
{ 164579, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 71962, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 173239, 10, -4 },
{ 18121, 10, -3 },
{ 63301, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 199914, 10, -4 }
},
y {
{ -1183, 10, -3 },
{ -317, 10, -3 },
{ 1183, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -7554, 10, -4 },
{ -7554, 10, -4 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ -937, 10, -3 },
{ -937, 10, -3 },
{ 803, 10, -3 },
{ 803, 10, -3 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ 803, 10, -3 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ -937, 10, -3 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ 7199, 10, -4 },
{ 493, 10, -3 },
{ -3539, 10, -4 },
{ -7, 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 "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 { 396, 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 14
},
{
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 '00000371F07830000000000000000000000012000000000000000000
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 "(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]he
pt-5-enoic 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 "(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]-2-oxiranyl]-5
-heptenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]he
pt-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]he
pt-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]he
pt-5-enoic 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/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-
13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/
b7-6+,12-9+,13-10+/t18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DBWQSCSXHFNTMO-DWCISJCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "320.23514488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H32O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CCC1C(O1)CC=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 "CCCCC/C=C/C/C=C/C[C@@H]1[C@@H](O1)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 "320.23514488"
}
},
count {
heavy-atom 23,
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
}
}
}