PC-Compounds ::= {
{
id {
id cid 11034942
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
7,
11,
9,
18,
8,
33,
14,
21,
18,
21,
8,
12,
13,
9,
25,
10,
26,
11,
14,
15,
27,
28,
29,
30,
31,
32,
16,
17,
34,
17,
20,
35,
19,
23,
24,
36,
22,
37,
22,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 7,
bottom 9,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 10,
below 26,
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
},
conformers {
{
x {
{ 43083, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 60522, 10, -4 },
{ 25879, 10, -4 },
{ 69464, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 43083, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 29056, 10, -4 },
{ 24022, 10, -4 },
{ 60682, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 34597, 10, -4 },
{ 34712, 10, -4 },
{ 78443, 10, -4 },
{ 69502, 10, -4 },
{ 78523, 10, -4 },
{ 2611, 10, -3 },
{ 4343, 10, -3 },
{ 28647, 10, -4 },
{ 48494, 10, -4 },
{ 23674, 10, -4 },
{ 25976, 10, -4 },
{ 34437, 10, -4 },
{ 23998, 10, -4 },
{ 17822, 10, -4 },
{ 24046, 10, -4 },
{ 2, 10, 0 },
{ 60682, 10, -4 },
{ 74712, 10, -4 },
{ 34784, 10, -4 },
{ 83776, 10, -4 },
{ 83904, 10, -4 },
{ 29272, 10, -4 },
{ 20777, 10, -4 },
{ 22948, 10, -4 },
{ 46468, 10, -4 },
{ 48835, 10, -4 },
{ 40392, 10, -4 }
},
y {
{ -23675, 10, -4 },
{ 7017, 10, -4 },
{ -3087, 10, -4 },
{ 7086, 10, -4 },
{ 7218, 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 },
{ -326, 10, -3 },
{ 12364, 10, -4 },
{ 7156, 10, -4 },
{ 27216, 10, -4 },
{ 27016, 10, -4 },
{ -1121, 10, -3 },
{ 45, 10, -4 },
{ -24137, 10, -4 },
{ -32598, 10, -4 },
{ -30296, 10, -4 },
{ -12375, 10, -4 },
{ -18599, 10, -4 },
{ -24775, 10, -4 },
{ -6166, 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 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
9,
10,
10,
11,
14,
15,
16,
16,
20,
21
},
aid2 {
14,
21,
3,
2,
11,
14,
15,
16,
17,
17,
20,
22,
22
}
}
}
}
}
},
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 { 552, 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 6
},
{
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 3
},
{
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
80000000000000910000001A00000800000D54A09802320E80000600880220D208000208002020
000888010608C80D372284311A827A20A5C0150BA987C0E0FC0E20000208000800004000041000
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-hydroxy-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-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f][1]benzopyran
-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-hydroxy-8,8-dimethyl-2-oxo-9,10-
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-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[
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)-8,8-dimethyl-9-oxidanyl-2-oxidanylidene-9,10-dih
ydropyrano[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-hydroxy-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/C18H20O6/c1-9(2)17(21)23-15-13-11(24-18(3,4)16(15
)20)7-5-10-6-8-12(19)22-14(10)13/h5-9,15-16,20H,1-4H3/t15-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JHCPPFWOQPOFRF-HZPDHXFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "332.12598835"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H20O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.3"
},
{
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)O"
},
{
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"
},
{
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 { 821, 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 "332.12598835"
}
},
count {
heavy-atom 24,
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
}
}
}