PC-Compounds ::= {
{
id {
id cid 42475
},
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,
56,
57
},
element {
o,
o,
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,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
6,
9,
9,
10,
15,
49,
25,
57,
25,
7,
8,
26,
10,
11,
27,
9,
28,
29,
30,
12,
31,
13,
32,
33,
14,
34,
16,
35,
15,
36,
17,
37,
18,
38,
19,
39,
40,
21,
41,
42,
20,
43,
44,
22,
45,
46,
23,
47,
48,
24,
50,
51,
25,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 2,
bottom 8,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 7,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 17,
bottom 14,
below 37,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 10,
lbottom 34,
right 14,
rtop 15,
rbottom 36,
parity any,
type planar
},
planar {
left 13,
ltop 11,
lbottom 35,
right 16,
rtop 18,
rbottom 38,
parity any,
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,
56,
57
},
conformers {
{
x {
{ 48254, 10, -4 },
{ 6122, 10, -3 },
{ 92168, 10, -4 },
{ 88212, 10, -4 },
{ 70902, 10, -4 },
{ 43476, 10, -4 },
{ 55686, 10, -4 },
{ 29487, 10, -4 },
{ 40888, 10, -4 },
{ 63977, 10, -4 },
{ 55338, 10, -4 },
{ 73374, 10, -4 },
{ 63818, 10, -4 },
{ 81034, 10, -4 },
{ 90431, 10, -4 },
{ 63469, 10, -4 },
{ 98092, 10, -4 },
{ 71949, 10, -4 },
{ 107489, 10, -4 },
{ 115149, 10, -4 },
{ 716, 10, -2 },
{ 124546, 10, -4 },
{ 80081, 10, -4 },
{ 132206, 10, -4 },
{ 79732, 10, -4 },
{ 45676, 10, -4 },
{ 61109, 10, -4 },
{ 27684, 10, -4 },
{ 24314, 10, -4 },
{ 38688, 10, -4 },
{ 68511, 10, -4 },
{ 53015, 10, -4 },
{ 49273, 10, -4 },
{ 7445, 10, -3 },
{ 69292, 10, -4 },
{ 79958, 10, -4 },
{ 96257, 10, -4 },
{ 57995, 10, -4 },
{ 93342, 10, -4 },
{ 101192, 10, -4 },
{ 74272, 10, -4 },
{ 78014, 10, -4 },
{ 112238, 10, -4 },
{ 104389, 10, -4 },
{ 110399, 10, -4 },
{ 118249, 10, -4 },
{ 69278, 10, -4 },
{ 65536, 10, -4 },
{ 97994, 10, -4 },
{ 129295, 10, -4 },
{ 121446, 10, -4 },
{ 82404, 10, -4 },
{ 86145, 10, -4 },
{ 128221, 10, -4 },
{ 136956, 10, -4 },
{ 136192, 10, -4 },
{ 87996, 10, -4 }
},
y {
{ 47755, 10, -4 },
{ 34818, 10, -4 },
{ 14945, 10, -4 },
{ -41559, 10, -4 },
{ -40955, 10, -4 },
{ 2827, 10, -3 },
{ 19613, 10, -4 },
{ 28358, 10, -4 },
{ 37929, 10, -4 },
{ 25205, 10, -4 },
{ 9619, 10, -4 },
{ 21785, 10, -4 },
{ 432, 10, -3 },
{ 28213, 10, -4 },
{ 24793, 10, -4 },
{ -5674, 10, -4 },
{ 31221, 10, -4 },
{ -10973, 10, -4 },
{ 278, 10, -2 },
{ 34228, 10, -4 },
{ -20967, 10, -4 },
{ 30808, 10, -4 },
{ -26266, 10, -4 },
{ 37236, 10, -4 },
{ -3626, 10, -3 },
{ 2006, 10, -3 },
{ 16608, 10, -4 },
{ 22426, 10, -4 },
{ 31775, 10, -4 },
{ 4614, 10, -3 },
{ 29434, 10, -4 },
{ 3871, 10, -4 },
{ 10908, 10, -4 },
{ 15679, 10, -4 },
{ 7231, 10, -4 },
{ 34319, 10, -4 },
{ 22672, 10, -4 },
{ -8584, 10, -4 },
{ 35206, 10, -4 },
{ 3659, 10, -3 },
{ -5224, 10, -4 },
{ -12262, 10, -4 },
{ 23815, 10, -4 },
{ 22431, 10, -4 },
{ 38214, 10, -4 },
{ 39598, 10, -4 },
{ -26715, 10, -4 },
{ -19678, 10, -4 },
{ 12824, 10, -4 },
{ 26823, 10, -4 },
{ 25439, 10, -4 },
{ -20518, 10, -4 },
{ -27555, 10, -4 },
{ 41985, 10, -4 },
{ 41221, 10, -4 },
{ 32486, 10, -4 },
{ -47755, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
crossed,
crossed,
wedge-down
},
aid1 {
6,
7,
9,
10,
12,
13,
15
},
aid2 {
26,
11,
30,
12,
14,
16,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2007.06.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 459, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 12
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07838000000000000000000000000004800000000002448
00000000000000000000001A00000800000D14B08003020800000600880020D208000000002000
000808010000081014120021002250000580000C300388E0040E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabic
yclo[3.1.1]heptan-4-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabic
yclo[3.1.1]heptan-4-yl]-5-heptenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "7-[(1S,3R,4S,5S)-3-[(3S
)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabic
yclo[3.1.1]heptan-4-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "7-[(1S,3R,4S,5S)-3-[(3S)-3-oxidanyloct-1-enyl]-2,6-dioxabi
cyclo[3.1.1]heptan-4-yl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabic
yclo[3.1.1]heptan-4-yl]hept-5-enoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24
-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3
,(H,22,23)/t15-,16+,17+,18-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DSNBHJFQCNUKMA-ILRSOXBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "352.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC(C=CC1C(C2CC(O2)O1)CC=CCCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC[C@@H](C=C[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)CC=CCCCC(
=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 76, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.22497412"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 0,
bond-chiral-undef 2,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}