PC-Compounds ::= {
{
id {
id cid 16061054
},
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
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
22
},
aid2 {
5,
6,
9,
44,
21,
52,
21,
6,
7,
23,
8,
24,
15,
25,
26,
12,
27,
10,
12,
28,
11,
29,
30,
13,
31,
32,
33,
14,
34,
35,
16,
36,
37,
18,
38,
17,
39,
40,
19,
41,
42,
20,
43,
21,
45,
46,
22,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 10,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 27,
right 12,
rtop 33,
rbottom 9,
parity opposite,
type planar
},
planar {
left 15,
ltop 7,
lbottom 38,
right 18,
rtop 20,
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,
50,
51,
52
},
conformers {
{
x {
{ 134292, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 139292, 10, -4 },
{ 129292, 10, -4 },
{ 147953, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 156613, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 165273, 10, -4 },
{ 4269, 10, -3 },
{ 165273, 10, -4 },
{ 3403, 10, -3 },
{ 173933, 10, -4 },
{ 143676, 10, -4 },
{ 124908, 10, -4 },
{ 151938, 10, -4 },
{ 143967, 10, -4 },
{ 120632, 10, -4 },
{ 97942, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 111972, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 156613, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 170643, 10, -4 },
{ 97942, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 163153, 10, -4 },
{ 159167, 10, -4 },
{ 177033, 10, -4 },
{ 179303, 10, -4 },
{ 170833, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -1433, 10, -3 },
{ 933, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ -567, 10, -3 },
{ -567, 10, -3 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ -567, 10, -3 },
{ -67, 10, -3 },
{ -567, 10, -3 },
{ -567, 10, -3 },
{ -67, 10, -3 },
{ -567, 10, -3 },
{ -567, 10, -3 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ -10054, 10, -4 },
{ -10054, 10, -4 },
{ 408, 10, -3 },
{ 408, 10, -3 },
{ 553, 10, -3 },
{ 243, 10, -3 },
{ -10419, 10, -4 },
{ -10419, 10, -4 },
{ 408, 10, -3 },
{ 408, 10, -3 },
{ -1187, 10, -3 },
{ -10419, 10, -4 },
{ -10419, 10, -4 },
{ 408, 10, -3 },
{ 408, 10, -3 },
{ -1187, 10, -3 },
{ -10419, 10, -4 },
{ -10419, 10, -4 },
{ 408, 10, -3 },
{ 408, 10, -3 },
{ -377, 10, -3 },
{ 1243, 10, -3 },
{ -10419, 10, -4 },
{ -10419, 10, -4 },
{ 15156, 10, -4 },
{ 8254, 10, -4 },
{ 8961, 10, -4 },
{ 1743, 10, -3 },
{ 197, 10, -2 },
{ -257, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down
},
aid1 {
5,
6,
9
},
aid2 {
7,
8,
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 { 362, 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 4
},
{
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 2
},
{
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 '00000371E07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800141200210002500004C00008300388C8A08000000000000000000000000000
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,9S)-9-hydroxy-11-[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-y
l]undec-10-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,9S)-9-hydroxy-11-[(2R,3S)-3-[(Z)-pent-2-enyl]-2-oxirany
l]-10-undecenoic 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,9S)-9-hydroxy-11-[(2R,3S)-3
-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-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,9S)-9-hydroxy-11-[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-y
l]undec-10-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,9S)-9-oxidanyl-11-[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-
yl]undec-10-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,9S)-9-hydroxy-11-[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-y
l]undec-10-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/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8
-5-4-6-9-12-18(20)21/h3,7,13-17,19H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-,14-13+/t1
5-,16-,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MGYJEJUWQRJNBN-OADLNGDBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "310.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC1C(O1)C=CC(CCCCCCCC(=O)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]1[C@H](O1)/C=C/[C@H](CCCCCCCC(=O)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 { 701, 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 "310.21440943"
}
},
count {
heavy-atom 22,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}