PC-Compounds ::= {
{
id {
id cid 5316080
},
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
},
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
21
},
aid2 {
4,
5,
20,
53,
20,
5,
6,
22,
7,
23,
8,
24,
25,
11,
26,
27,
9,
28,
29,
10,
30,
31,
12,
32,
33,
13,
34,
14,
35,
36,
15,
37,
17,
38,
39,
16,
40,
41,
18,
42,
43,
20,
44,
45,
19,
46,
47,
21,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 6,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 7,
bottom 4,
below 23,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 7,
lbottom 34,
right 13,
rtop 15,
rbottom 37,
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,
53
},
conformers {
{
x {
{ 68301, 10, -4 },
{ 151244, 10, -4 },
{ 142583, 10, -4 },
{ 73301, 10, -4 },
{ 63301, 10, -4 },
{ 81962, 10, -4 },
{ 54641, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 45981, 10, -4 },
{ 116603, 10, -4 },
{ 3732, 10, -3 },
{ 125263, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 133923, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 142583, 10, -4 },
{ 2, 10, 0 },
{ 77685, 10, -4 },
{ 58917, 10, -4 },
{ 85947, 10, -4 },
{ 77976, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 86636, 10, -4 },
{ 94607, 10, -4 },
{ 103267, 10, -4 },
{ 95297, 10, -4 },
{ 103957, 10, -4 },
{ 111928, 10, -4 },
{ 45981, 10, -4 },
{ 120588, 10, -4 },
{ 112617, 10, -4 },
{ 31951, 10, -4 },
{ 121278, 10, -4 },
{ 129248, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 137908, 10, -4 },
{ 129938, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 156613, 10, -4 }
},
y {
{ -2616, 10, -3 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -21884, 10, -4 },
{ -21884, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 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 },
{ -237, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -156, 10, -2 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ 275, 10, -2 },
{ 337, 10, -2 },
{ 275, 10, -2 },
{ -156, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
4,
5
},
aid2 {
6,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 299, 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
0008080100000800001200010002400004C00008000388C8A08000000000000000000000000000
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-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic 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-[(2R,3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]octanoic 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-[(2R,3S)-3-[(Z)-oct-2-enyl]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-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic 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-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-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-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]caprylic 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/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6
-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FBUKMFOXMZRGRB-SQGUUQMOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 56, 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 "296.23514488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H32O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "296.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC1C(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 "CCCCC/C=C\C[C@H]1[C@H](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 "296.23514488"
}
},
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
}
}
}