PC-Compounds ::= {
{
id {
id cid 10317265
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
8,
12,
9,
21,
10,
19,
15,
23,
19,
21,
23,
9,
13,
14,
10,
28,
11,
29,
12,
15,
16,
30,
31,
32,
33,
34,
35,
17,
18,
36,
18,
22,
37,
20,
25,
26,
38,
27,
24,
39,
24,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 8,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 55022, 10, -4 },
{ 3732, 10, -3 },
{ 55138, 10, -4 },
{ 72461, 10, -4 },
{ 37818, 10, -4 },
{ 28602, 10, -4 },
{ 81403, 10, -4 },
{ 45961, 10, -4 },
{ 45961, 10, -4 },
{ 55022, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 40995, 10, -4 },
{ 35961, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 46536, 10, -4 },
{ 46651, 10, -4 },
{ 28641, 10, -4 },
{ 90382, 10, -4 },
{ 81441, 10, -4 },
{ 90462, 10, -4 },
{ 3805, 10, -3 },
{ 55369, 10, -4 },
{ 2, 10, 0 },
{ 45997, 10, -4 },
{ 60433, 10, -4 },
{ 35613, 10, -4 },
{ 37915, 10, -4 },
{ 46376, 10, -4 },
{ 35938, 10, -4 },
{ 29761, 10, -4 },
{ 35985, 10, -4 },
{ 72622, 10, -4 },
{ 86651, 10, -4 },
{ 46723, 10, -4 },
{ 95715, 10, -4 },
{ 95844, 10, -4 },
{ 41211, 10, -4 },
{ 32716, 10, -4 },
{ 34888, 10, -4 },
{ 58407, 10, -4 },
{ 60774, 10, -4 },
{ 52331, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 }
},
y {
{ -23675, 10, -4 },
{ -3087, 10, -4 },
{ 7017, 10, -4 },
{ 7086, 10, -4 },
{ 7218, 10, -4 },
{ -18054, 10, -4 },
{ 22364, 10, -4 },
{ -18537, 10, -4 },
{ -812, 10, -3 },
{ -2982, 10, -4 },
{ -8329, 10, -4 },
{ -18329, 10, -4 },
{ -27216, 10, -4 },
{ -18575, 10, -4 },
{ -3329, 10, -4 },
{ -23329, 10, -4 },
{ -8329, 10, -4 },
{ -18329, 10, -4 },
{ 12117, 10, -4 },
{ 22116, 10, -4 },
{ -8054, 10, -4 },
{ -326, 10, -3 },
{ 12364, 10, -4 },
{ 7156, 10, -4 },
{ 27216, 10, -4 },
{ 27016, 10, -4 },
{ -302, 10, -3 },
{ -1921, 10, -4 },
{ 45, 10, -4 },
{ -24137, 10, -4 },
{ -32598, 10, -4 },
{ -30296, 10, -4 },
{ -12375, 10, -4 },
{ -18599, 10, -4 },
{ -24775, 10, -4 },
{ -29529, 10, -4 },
{ -21429, 10, -4 },
{ 28316, 10, -4 },
{ -6422, 10, -4 },
{ 10235, 10, -4 },
{ 32549, 10, -4 },
{ 30378, 10, -4 },
{ 21883, 10, -4 },
{ 21611, 10, -4 },
{ 30054, 10, -4 },
{ 32421, 10, -4 },
{ 2337, 10, -4 },
{ 1, 10, -2 },
{ -8378, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
9,
10,
11,
11,
12,
15,
16,
17,
17,
22,
23
},
aid2 {
15,
23,
2,
3,
12,
15,
16,
17,
18,
18,
22,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 651, 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 7
},
{
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 0
},
{
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 5
},
{
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 '00000371E07838000000000000000000000000000000000000003440
80000000000000910000001A00000000000D54A09802320E80000400880220D208000208002020
000888010608C80D272284311A823A20A5C0150AA987C0E0FC0E20000208000800004000041000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[
2,3-f]chromen-10-yl] 2-methylpropanoate"
},
{
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 "2-methylpropanoic acid
[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f][1]benzopyr
an-10-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,1
0-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyran
o[2,3-f]chromen-10-yl] 2-methylpropanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxidanylidene-9,10-di
hydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-methylpropionic acid
[(9R,10R)-9-acetoxy-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-10-y
l] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(1
7)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BUTUNJHEBGRWGK-QZTJIDSGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.13655304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H22O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C"
},
{
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(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
C(=O)C"
},
{
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 { 881, 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 "374.13655304"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}