PC-Compounds ::= {
{
id {
id cid 21679806
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
20
},
aid2 {
6,
10,
8,
17,
7,
30,
13,
19,
19,
7,
11,
12,
8,
21,
9,
22,
10,
13,
14,
23,
24,
25,
26,
27,
28,
15,
16,
29,
16,
18,
31,
32,
33,
34,
20,
35,
20,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 6,
bottom 8,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 9,
bottom 7,
below 22,
parity counterclockwise,
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
},
conformers {
{
x {
{ 43083, 10, -4 },
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 60522, 10, -4 },
{ 69464, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 43083, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 24022, 10, -4 },
{ 29056, 10, -4 },
{ 60682, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 34597, 10, -4 },
{ 78443, 10, -4 },
{ 69502, 10, -4 },
{ 78523, 10, -4 },
{ 28647, 10, -4 },
{ 37744, 10, -4 },
{ 23998, 10, -4 },
{ 17822, 10, -4 },
{ 24046, 10, -4 },
{ 23674, 10, -4 },
{ 25976, 10, -4 },
{ 34437, 10, -4 },
{ 60682, 10, -4 },
{ 2, 10, 0 },
{ 74712, 10, -4 },
{ 37758, 10, -4 },
{ 29263, 10, -4 },
{ 31435, 10, -4 },
{ 83776, 10, -4 },
{ 83904, 10, -4 }
},
y {
{ -21249, 10, -4 },
{ 9443, 10, -4 },
{ -661, 10, -4 },
{ 9513, 10, -4 },
{ 2479, 10, -3 },
{ -16111, 10, -4 },
{ -5694, 10, -4 },
{ -556, 10, -4 },
{ -5902, 10, -4 },
{ -15902, 10, -4 },
{ -16149, 10, -4 },
{ -2479, 10, -3 },
{ -902, 10, -4 },
{ -20902, 10, -4 },
{ -5902, 10, -4 },
{ -15902, 10, -4 },
{ 14543, 10, -4 },
{ -834, 10, -4 },
{ 1479, 10, -3 },
{ 9582, 10, -4 },
{ -8784, 10, -4 },
{ 2596, 10, -4 },
{ -9949, 10, -4 },
{ -16173, 10, -4 },
{ -22349, 10, -4 },
{ -21711, 10, -4 },
{ -30171, 10, -4 },
{ -27869, 10, -4 },
{ -27102, 10, -4 },
{ -374, 10, -3 },
{ -19002, 10, -4 },
{ 19876, 10, -4 },
{ 17705, 10, -4 },
{ 921, 10, -3 },
{ -3996, 10, -4 },
{ 12661, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
8,
9,
9,
10,
13,
14,
15,
15,
18,
19
},
aid2 {
13,
19,
3,
2,
10,
13,
14,
15,
16,
16,
18,
20,
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 { 43, 10, 1 }
},
{
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 1
},
{
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 1
},
{
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 '00000371E07038000000000000000000000000000000000000003440
80000000000000910000001A00000800000C54A09802320E80000600880220D208000208002020
000888000608C80D372284311A827A20A5C0150BA987C0E0FC0E20000208000800004000041000
100000000000000000'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 "(9R,10S)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyr
ano[2,3-f]chromen-2-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 "(9R,10S)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyr
ano[2,3-f][1]benzopyran-2-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 "(9R,10S)-9-hydroxy-10-methoxy-8,8-dimethyl-9
,10-dihydropyrano[2,3-f]chromen-2-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 "(9R,10S)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyr
ano[2,3-f]chromen-2-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 "(9R,10S)-10-methoxy-8,8-dimethyl-9-oxidanyl-9,10-dihydropy
rano[2,3-f]chromen-2-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 "(9R,10S)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyr
ano[2,3-f]chromen-2-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/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5
-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MDDPVXHWOABQJQ-UONOGXRCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 13, 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 "276.09977361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H16O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "276.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)O)C"
},
{
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 { 65, 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 "276.09977361"
}
},
count {
heavy-atom 20,
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
}
}
}