PC-Compounds ::= {
{
id {
id cid 114805
},
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,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
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,
25,
25,
25
},
aid2 {
7,
12,
9,
35,
16,
47,
24,
57,
24,
7,
8,
11,
26,
10,
27,
9,
13,
28,
10,
29,
30,
31,
12,
32,
33,
14,
15,
34,
17,
36,
16,
37,
18,
38,
19,
39,
40,
20,
41,
42,
21,
43,
44,
22,
45,
46,
24,
50,
51,
23,
48,
49,
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,
single,
double,
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 7,
top 8,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 10,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 13,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 18,
bottom 15,
below 38,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 1,
lbottom 11,
right 14,
rtop 17,
rbottom 36,
parity any,
type planar
},
planar {
left 13,
ltop 8,
lbottom 34,
right 15,
rtop 16,
rbottom 37,
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 {
{ 90459, 10, -4 },
{ 55609, 10, -4 },
{ 62216, 10, -4 },
{ 141295, 10, -4 },
{ 141295, 10, -4 },
{ 80997, 10, -4 },
{ 80997, 10, -4 },
{ 71487, 10, -4 },
{ 65609, 10, -4 },
{ 71487, 10, -4 },
{ 90459, 10, -4 },
{ 96295, 10, -4 },
{ 68396, 10, -4 },
{ 106295, 10, -4 },
{ 58615, 10, -4 },
{ 55525, 10, -4 },
{ 111295, 10, -4 },
{ 45743, 10, -4 },
{ 121295, 10, -4 },
{ 42653, 10, -4 },
{ 126295, 10, -4 },
{ 32872, 10, -4 },
{ 29782, 10, -4 },
{ 136295, 10, -4 },
{ 2, 10, 0 },
{ 81008, 10, -4 },
{ 81008, 10, -4 },
{ 65363, 10, -4 },
{ 62794, 10, -4 },
{ 66117, 10, -4 },
{ 74008, 10, -4 },
{ 95833, 10, -4 },
{ 87949, 10, -4 },
{ 72545, 10, -4 },
{ 52509, 10, -4 },
{ 109395, 10, -4 },
{ 54466, 10, -4 },
{ 61589, 10, -4 },
{ 105469, 10, -4 },
{ 112372, 10, -4 },
{ 39604, 10, -4 },
{ 45527, 10, -4 },
{ 127122, 10, -4 },
{ 120219, 10, -4 },
{ 48793, 10, -4 },
{ 4287, 10, -3 },
{ 603, 10, -2 },
{ 26732, 10, -4 },
{ 32655, 10, -4 },
{ 120469, 10, -4 },
{ 127372, 10, -4 },
{ 35921, 10, -4 },
{ 29998, 10, -4 },
{ 21289, 10, -4 },
{ 13936, 10, -4 },
{ 18711, 10, -4 },
{ 147495, 10, -4 }
},
y {
{ -22281, 10, -4 },
{ -14234, 10, -4 },
{ 22388, 10, -4 },
{ -40215, 10, -4 },
{ -22894, 10, -4 },
{ -9234, 10, -4 },
{ -19234, 10, -4 },
{ -6144, 10, -4 },
{ -14234, 10, -4 },
{ -22324, 10, -4 },
{ -6187, 10, -4 },
{ -14234, 10, -4 },
{ 3367, 10, -4 },
{ -14234, 10, -4 },
{ 5446, 10, -4 },
{ 14956, 10, -4 },
{ -22894, 10, -4 },
{ 17036, 10, -4 },
{ -22894, 10, -4 },
{ 26546, 10, -4 },
{ -31555, 10, -4 },
{ 28625, 10, -4 },
{ 38136, 10, -4 },
{ -31555, 10, -4 },
{ 40215, 10, -4 },
{ -734, 10, -4 },
{ -27734, 10, -4 },
{ -5174, 10, -4 },
{ -19758, 10, -4 },
{ -25424, 10, -4 },
{ -27988, 10, -4 },
{ -3094, 10, -4 },
{ -518, 10, -4 },
{ 7974, 10, -4 },
{ -19603, 10, -4 },
{ -8865, 10, -4 },
{ 838, 10, -4 },
{ 13667, 10, -4 },
{ -25015, 10, -4 },
{ -29, 10, -1 },
{ 16173, 10, -4 },
{ 10839, 10, -4 },
{ -20774, 10, -4 },
{ -16788, 10, -4 },
{ 27409, 10, -4 },
{ 32742, 10, -4 },
{ 28284, 10, -4 },
{ 27762, 10, -4 },
{ 22429, 10, -4 },
{ -33675, 10, -4 },
{ -3766, 10, -3 },
{ 38999, 10, -4 },
{ 44332, 10, -4 },
{ 46279, 10, -4 },
{ 41504, 10, -4 },
{ 3415, 10, -3 },
{ -40215, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
crossed,
crossed,
wedge-down
},
aid1 {
6,
7,
8,
9,
12,
13,
16
},
aid2 {
26,
27,
13,
2,
14,
15,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 485, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
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 "2021.10.14"
},
value binary '00000371F07838000000000000000000000000000001A20000000000
00000000120000000000001A00000800000D14A08002020800000600880020D208000008002020
0008080100000800141200010002500005C000081003C8E0AC0E80000000000000000000000000
00000084000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-h
exahydrocyclopenta[b]furan-2-ylidene]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(3aR,4R,5R,6aS)-5-oxidanyl-4-[(3S)-3-oxidanyloct-1-enyl
]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-
3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6
-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H
,23,24)/t14-,16+,17+,18+,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KAQKFAOMNZTLHT-IJCBKZNRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)O
2)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 "2021.10.14"
},
value fval { 87, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
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
}
}
}