PC-Compounds ::= {
{
id {
id cid 70695727
},
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
},
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,
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,
20,
21,
23,
23,
25,
25,
26,
26,
26
},
aid2 {
9,
11,
10,
12,
19,
25,
22,
25,
21,
26,
24,
43,
8,
9,
12,
27,
10,
11,
28,
13,
29,
14,
30,
31,
32,
33,
34,
15,
16,
17,
18,
19,
35,
20,
36,
21,
37,
23,
38,
22,
22,
39,
24,
24,
40,
41,
42,
44,
45,
46
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 13,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 14,
below 30,
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
},
conformers {
{
x {
{ 83892, 10, -4 },
{ 61087, 10, -4 },
{ 12038, 10, -3 },
{ 12038, 10, -3 },
{ 42667, 10, -4 },
{ 25364, 10, -4 },
{ 75802, 10, -4 },
{ 6911, 10, -3 },
{ 84937, 10, -4 },
{ 6004, 10, -3 },
{ 7411, 10, -3 },
{ 70809, 10, -4 },
{ 93597, 10, -4 },
{ 51371, 10, -4 },
{ 102258, 10, -4 },
{ 93597, 10, -4 },
{ 51353, 10, -4 },
{ 42719, 10, -4 },
{ 110918, 10, -4 },
{ 102258, 10, -4 },
{ 42684, 10, -4 },
{ 110918, 10, -4 },
{ 3405, 10, -3 },
{ 34033, 10, -4 },
{ 126216, 10, -4 },
{ 33998, 10, -4 },
{ 81481, 10, -4 },
{ 63415, 10, -4 },
{ 90137, 10, -4 },
{ 54844, 10, -4 },
{ 76026, 10, -4 },
{ 68446, 10, -4 },
{ 68885, 10, -4 },
{ 76468, 10, -4 },
{ 102258, 10, -4 },
{ 88228, 10, -4 },
{ 56717, 10, -4 },
{ 4273, 10, -3 },
{ 102258, 10, -4 },
{ 28686, 10, -4 },
{ 130825, 10, -4 },
{ 130825, 10, -4 },
{ 2, 10, 0 },
{ 37089, 10, -4 },
{ 28624, 10, -4 },
{ 30908, 10, -4 }
},
y {
{ 2819, 10, -4 },
{ -17714, 10, -4 },
{ -9079, 10, -4 },
{ -25173, 10, -4 },
{ 22141, 10, -4 },
{ 12111, 10, -4 },
{ -11194, 10, -4 },
{ -3762, 10, -4 },
{ -7126, 10, -4 },
{ -7829, 10, -4 },
{ 4898, 10, -4 },
{ -1979, 10, -3 },
{ -12126, 10, -4 },
{ -2844, 10, -4 },
{ -7126, 10, -4 },
{ -22126, 10, -4 },
{ 7156, 10, -4 },
{ -7859, 10, -4 },
{ -12126, 10, -4 },
{ -27126, 10, -4 },
{ 12141, 10, -4 },
{ -22126, 10, -4 },
{ -2874, 10, -4 },
{ 7126, 10, -4 },
{ -17126, 10, -4 },
{ 27126, 10, -4 },
{ -17518, 10, -4 },
{ 2547, 10, -4 },
{ -3749, 10, -4 },
{ -11212, 10, -4 },
{ 10795, 10, -4 },
{ 742, 10, -3 },
{ -25683, 10, -4 },
{ -22323, 10, -4 },
{ -926, 10, -4 },
{ -25226, 10, -4 },
{ 10265, 10, -4 },
{ -14059, 10, -4 },
{ -33326, 10, -4 },
{ -5983, 10, -4 },
{ -21273, 10, -4 },
{ -12979, 10, -4 },
{ 9002, 10, -4 },
{ 32501, 10, -4 },
{ 30217, 10, -4 },
{ 21751, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
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,
23
},
aid2 {
27,
28,
13,
14,
15,
16,
17,
18,
19,
20,
21,
23,
22,
22,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 501, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07838000000000000000000000000000001224480003060
00000000120048014000001A00000800000D14A09803320E800006008002204200000208002020
000888000688881D262286311AA2702325C0110FB807C0E0FC0EA0000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-
hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-
hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]fu
ran-6-yl]-2-methoxyphenol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-
hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-
hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-
hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20
(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-
,14-,19-,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VBIRCRCPHNUJAS-FQZPYLGXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "356.12598835"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H20O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(
C=C4)OCO5)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 664, 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 "356.12598835"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}