PC-Compounds ::= {
{
id {
id cid 668081
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24
},
aid2 {
6,
10,
7,
17,
13,
19,
17,
19,
7,
11,
12,
8,
25,
9,
26,
27,
10,
13,
14,
28,
29,
30,
31,
32,
33,
15,
16,
34,
16,
18,
35,
21,
20,
36,
20,
37,
22,
23,
38,
39,
40,
24,
41,
42,
43,
44
},
order {
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 6,
bottom 8,
below 25,
parity clockwise,
type tetrahedral
},
planar {
left 21,
ltop 17,
lbottom 22,
right 23,
rtop 24,
rbottom 41,
parity same,
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 {
{ 54983, 10, -4 },
{ 37282, 10, -4 },
{ 72422, 10, -4 },
{ 46, 10, -1 },
{ 81364, 10, -4 },
{ 45923, 10, -4 },
{ 45923, 10, -4 },
{ 54983, 10, -4 },
{ 63923, 10, -4 },
{ 63923, 10, -4 },
{ 35923, 10, -4 },
{ 40956, 10, -4 },
{ 72583, 10, -4 },
{ 72583, 10, -4 },
{ 81243, 10, -4 },
{ 81243, 10, -4 },
{ 3732, 10, -3 },
{ 90343, 10, -4 },
{ 81403, 10, -4 },
{ 90424, 10, -4 },
{ 2868, 10, -3 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 37398, 10, -4 },
{ 40547, 10, -4 },
{ 59029, 10, -4 },
{ 51047, 10, -4 },
{ 35899, 10, -4 },
{ 29723, 10, -4 },
{ 35947, 10, -4 },
{ 35575, 10, -4 },
{ 37877, 10, -4 },
{ 46337, 10, -4 },
{ 72583, 10, -4 },
{ 86613, 10, -4 },
{ 95676, 10, -4 },
{ 95805, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 },
{ 23361, 10, -4 },
{ 40477, 10, -4 },
{ 42779, 10, -4 },
{ 34318, 10, -4 }
},
y {
{ -23523, 10, -4 },
{ -2935, 10, -4 },
{ 7238, 10, -4 },
{ 12031, 10, -4 },
{ 22516, 10, -4 },
{ -18385, 10, -4 },
{ -7969, 10, -4 },
{ -283, 10, -3 },
{ -8177, 10, -4 },
{ -18177, 10, -4 },
{ -18424, 10, -4 },
{ -27064, 10, -4 },
{ -3177, 10, -4 },
{ -23177, 10, -4 },
{ -8177, 10, -4 },
{ -18177, 10, -4 },
{ 7065, 10, -4 },
{ -3108, 10, -4 },
{ 12516, 10, -4 },
{ 7308, 10, -4 },
{ 12098, 10, -4 },
{ 7131, 10, -4 },
{ 22098, 10, -4 },
{ 27064, 10, -4 },
{ -11058, 10, -4 },
{ 1868, 10, -4 },
{ 196, 10, -3 },
{ -12224, 10, -4 },
{ -18447, 10, -4 },
{ -24623, 10, -4 },
{ -23985, 10, -4 },
{ -32446, 10, -4 },
{ -30144, 10, -4 },
{ -29377, 10, -4 },
{ -21277, 10, -4 },
{ -627, 10, -3 },
{ 10387, 10, -4 },
{ 12513, 10, -4 },
{ 4052, 10, -4 },
{ 175, 10, -3 },
{ 25218, 10, -4 },
{ 21683, 10, -4 },
{ 30144, 10, -4 },
{ 32446, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
9,
9,
10,
13,
14,
15,
15,
18,
19
},
aid2 {
13,
19,
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 { 589, 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 0
},
{
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 3
},
{
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 '00000371E07838000000000000000000000000000000000000003440
80000000000000910000001A00000000000C54A09802320E80000400880220D208000208002020
000888010608C80D272284311A823A20A5C0150AA987C0E0FC0E20000208000800004000041000
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)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-
9-yl] (Z)-2-methylbut-2-enoate"
},
{
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 "(Z)-2-methyl-2-butenoic acid
[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester"
},
{
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)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]c
hromen-9-yl] (Z)-2-methylbut-2-enoate"
},
{
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)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-
9-yl] (Z)-2-methylbut-2-enoate"
},
{
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)-8,8-dimethyl-2-oxidanylidene-9,10-dihydropyrano[2,3-
h]chromen-9-yl] (Z)-2-methylbut-2-enoate"
},
{
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 "(Z)-2-methylbut-2-enoic acid
[(9R)-2-keto-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-9-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,
3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RRHCDWLSHIIIIT-NVWZYQMFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "328.13107373"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "328.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C"
},
{
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=C(/C)\C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)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 { 618, 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 "328.13107373"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}