PC-Compounds ::= {
{
id {
id cid 5287620
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
20
},
aid2 {
9,
31,
10,
33,
18,
19,
19,
6,
7,
10,
21,
8,
11,
22,
9,
23,
24,
9,
25,
26,
27,
12,
28,
13,
29,
17,
30,
14,
32,
15,
34,
35,
16,
36,
37,
18,
38,
39,
19,
40,
20,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
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
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 10,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 11,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 7,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 5,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 20,
bottom 16,
below 41,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 6,
lbottom 29,
right 13,
rtop 32,
rbottom 14,
parity opposite,
type planar
},
planar {
left 12,
ltop 10,
lbottom 30,
right 17,
rtop 40,
rbottom 19,
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
},
conformers {
{
x {
{ 25839, 10, -4 },
{ 24919, 10, -4 },
{ 55371, 10, -4 },
{ 43123, 10, -4 },
{ 34158, 10, -4 },
{ 42818, 10, -4 },
{ 26787, 10, -4 },
{ 40726, 10, -4 },
{ 30839, 10, -4 },
{ 34158, 10, -4 },
{ 51478, 10, -4 },
{ 41229, 10, -4 },
{ 60138, 10, -4 },
{ 68799, 10, -4 },
{ 72618, 10, -4 },
{ 7003, 10, -3 },
{ 3864, 10, -3 },
{ 60371, 10, -4 },
{ 45712, 10, -4 },
{ 54283, 10, -4 },
{ 26388, 10, -4 },
{ 49688, 10, -4 },
{ 23133, 10, -4 },
{ 21423, 10, -4 },
{ 40717, 10, -4 },
{ 4689, 10, -3 },
{ 24647, 10, -4 },
{ 32948, 10, -4 },
{ 51478, 10, -4 },
{ 47217, 10, -4 },
{ 28939, 10, -4 },
{ 60138, 10, -4 },
{ 2, 10, 0 },
{ 70217, 10, -4 },
{ 74987, 10, -4 },
{ 77466, 10, -4 },
{ 66425, 10, -4 },
{ 76206, 10, -4 },
{ 7057, 10, -3 },
{ 32652, 10, -4 },
{ 54184, 10, -4 },
{ 49364, 10, -4 },
{ 50509, 10, -4 },
{ 59202, 10, -4 }
},
y {
{ -3125, 10, -3 },
{ 6986, 10, -4 },
{ 24372, 10, -4 },
{ 3662, 10, -3 },
{ -6841, 10, -4 },
{ -11841, 10, -4 },
{ -13512, 10, -4 },
{ -21559, 10, -4 },
{ -2259, 10, -3 },
{ 3159, 10, -4 },
{ -6841, 10, -4 },
{ 1023, 10, -3 },
{ -11841, 10, -4 },
{ -6841, 10, -4 },
{ 3464, 10, -4 },
{ 13124, 10, -4 },
{ 19889, 10, -4 },
{ 15712, 10, -4 },
{ 2696, 10, -3 },
{ 7778, 10, -4 },
{ -3394, 10, -4 },
{ -16846, 10, -4 },
{ -8503, 10, -4 },
{ -1662, 10, -3 },
{ -27759, 10, -4 },
{ -2222, 10, -3 },
{ -22268, 10, -4 },
{ 924, 10, -3 },
{ -641, 10, -4 },
{ 8625, 10, -4 },
{ -3662, 10, -3 },
{ -18041, 10, -4 },
{ 3211, 10, -4 },
{ -12877, 10, -4 },
{ -7226, 10, -4 },
{ -4, 10, -2 },
{ 3753, 10, -4 },
{ 13664, 10, -4 },
{ 193, 10, -2 },
{ 21494, 10, -4 },
{ 16117, 10, -4 },
{ 11553, 10, -4 },
{ 2859, 10, -4 },
{ 4004, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
5,
6,
9,
10,
18
},
aid2 {
21,
22,
1,
2,
20
}
}
}
}
}
},
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 { 388, 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 4
},
{
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 2
},
{
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 0
},
{
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 '00000371E07838000000000000000000000000000001800000000000
00000000000000000000001A00000800000D14A08002020800000600880020D208000000002000
00080800000048001402002100025000048000083183C0E0A40E80000000000000000000000000
000000800008000000'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 "(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabic
yclo[11.3.0]hexadeca-3,11-dien-5-one"
},
{
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 "(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabic
yclo[11.3.0]hexadeca-3,11-dien-5-one"
},
{
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 "(1R,2R,3E,7S,11E,13S
,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-die
n-5-one"
},
{
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 "(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabic
yclo[11.3.0]hexadeca-3,11-dien-5-one"
},
{
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 "(1R,2R,3E,7S,11E,13S,15S)-7-methyl-2,15-bis(oxidanyl)-6-ox
abicyclo[11.3.0]hexadeca-3,11-dien-5-one"
},
{
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 "(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabic
yclo[11.3.0]hexadeca-3,11-dien-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(1
8)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-
,14+,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KQNZDYYTLMIZCT-KQPMLPITSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "280.16745924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H24O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "280.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)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 "C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)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 { 668, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "280.16745924"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}