PC-Compounds ::= {
{
id {
id cid 5204
},
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,
c,
c,
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,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
25,
25,
26,
26
},
aid2 {
9,
11,
10,
12,
19,
25,
20,
26,
23,
25,
24,
26,
8,
9,
12,
27,
10,
11,
28,
13,
29,
14,
30,
31,
32,
33,
34,
15,
17,
16,
18,
19,
35,
20,
36,
21,
37,
22,
38,
23,
24,
23,
39,
24,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 12,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 11,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 13,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 14,
below 30,
parity any,
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 {
{ 85149, 10, -4 },
{ 62344, 10, -4 },
{ 121637, 10, -4 },
{ 2585, 10, -3 },
{ 121637, 10, -4 },
{ 25822, 10, -4 },
{ 77058, 10, -4 },
{ 70367, 10, -4 },
{ 86194, 10, -4 },
{ 61296, 10, -4 },
{ 75367, 10, -4 },
{ 72066, 10, -4 },
{ 94854, 10, -4 },
{ 52627, 10, -4 },
{ 103514, 10, -4 },
{ 43976, 10, -4 },
{ 94854, 10, -4 },
{ 5261, 10, -3 },
{ 112175, 10, -4 },
{ 35307, 10, -4 },
{ 103514, 10, -4 },
{ 43941, 10, -4 },
{ 112175, 10, -4 },
{ 3529, 10, -3 },
{ 127473, 10, -4 },
{ 2, 10, 0 },
{ 81201, 10, -4 },
{ 66212, 10, -4 },
{ 91394, 10, -4 },
{ 56101, 10, -4 },
{ 77283, 10, -4 },
{ 69703, 10, -4 },
{ 70141, 10, -4 },
{ 77725, 10, -4 },
{ 103514, 10, -4 },
{ 43986, 10, -4 },
{ 89485, 10, -4 },
{ 57974, 10, -4 },
{ 103514, 10, -4 },
{ 4393, 10, -3 },
{ 132082, 10, -4 },
{ 132082, 10, -4 },
{ 15384, 10, -4 },
{ 15398, 10, -4 }
},
y {
{ 10312, 10, -4 },
{ -10222, 10, -4 },
{ -1586, 10, -4 },
{ 1555, 10, -4 },
{ -17681, 10, -4 },
{ 1765, 10, -3 },
{ -3701, 10, -4 },
{ 373, 10, -3 },
{ 366, 10, -4 },
{ -336, 10, -4 },
{ 12391, 10, -4 },
{ -12297, 10, -4 },
{ -4634, 10, -4 },
{ 4649, 10, -4 },
{ 366, 10, -4 },
{ -366, 10, -4 },
{ -14634, 10, -4 },
{ 14649, 10, -4 },
{ -4634, 10, -4 },
{ 4619, 10, -4 },
{ -19634, 10, -4 },
{ 19634, 10, -4 },
{ -14634, 10, -4 },
{ 14619, 10, -4 },
{ -9634, 10, -4 },
{ 9592, 10, -4 },
{ -8314, 10, -4 },
{ 8333, 10, -4 },
{ 3743, 10, -4 },
{ -372, 10, -3 },
{ 18287, 10, -4 },
{ 14912, 10, -4 },
{ -18191, 10, -4 },
{ -1483, 10, -3 },
{ 6566, 10, -4 },
{ -6566, 10, -4 },
{ -17734, 10, -4 },
{ 17758, 10, -4 },
{ -25834, 10, -4 },
{ 25834, 10, -4 },
{ -13781, 10, -4 },
{ -5486, 10, -4 },
{ 13732, 10, -4 },
{ 5437, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
12,
11,
13,
14,
15,
17,
16,
18,
19,
20,
21,
22,
23,
24,
23,
24
}
}
}
}
}
},
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 { 482, 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 6
},
{
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 2
},
{
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 '00000371E07838000000000000000000000000000001224489003060
00000000120048014000001A00000000000D14A09803300E800004008002204200000208002020
000888000688881D262284311AA2302225C0110EA807C0E0FC0EA0000100000040004000020000
008000000000000000'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 "5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,
4-c]furan-6-yl]-1,3-benzodioxole"
},
{
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 "5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,
4-c]furan-6-yl]-1,3-benzodioxole"
},
{
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 "5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-he
xahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole"
},
{
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 "5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,
4-c]furan-6-yl]-1,3-benzodioxole"
},
{
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 "5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,
4-c]furan-6-yl]-1,3-benzodioxole"
},
{
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 "5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,
4-c]furan-6-yl]-1,3-benzodioxole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-
20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PEYUIKBAABKQKQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "354.11033829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6"
},
{
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 { 554, 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 "354.11033829"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}