PC-Compounds ::= {
{
id {
id cid 332427
},
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,
47,
48,
49,
50
},
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,
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,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
22,
23,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
9,
10,
12,
38,
19,
25,
22,
26,
21,
43,
24,
44,
8,
9,
12,
27,
10,
11,
28,
13,
29,
30,
31,
14,
32,
33,
34,
35,
15,
16,
17,
18,
19,
36,
20,
37,
22,
39,
23,
40,
21,
21,
41,
24,
24,
42,
45,
46,
47,
48,
49,
50
},
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,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 12,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 13,
below 29,
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,
47,
48,
49,
50
},
conformers {
{
x {
{ 37891, 10, -4 },
{ 71013, 10, -4 },
{ 2866, 10, -3 },
{ 28833, 10, -4 },
{ 45981, 10, -4 },
{ 40589, 10, -4 },
{ 54071, 10, -4 },
{ 50981, 10, -4 },
{ 45981, 10, -4 },
{ 40981, 10, -4 },
{ 56859, 10, -4 },
{ 63582, 10, -4 },
{ 45981, 10, -4 },
{ 52791, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 42846, 10, -4 },
{ 58669, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 38779, 10, -4 },
{ 54602, 10, -4 },
{ 44656, 10, -4 },
{ 2, 10, 0 },
{ 24766, 10, -4 },
{ 55041, 10, -4 },
{ 57104, 10, -4 },
{ 51505, 10, -4 },
{ 41629, 10, -4 },
{ 34916, 10, -4 },
{ 61166, 10, -4 },
{ 61999, 10, -4 },
{ 60671, 10, -4 },
{ 68467, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 7691, 10, -3 },
{ 39202, 10, -4 },
{ 64835, 10, -4 },
{ 6001, 10, -3 },
{ 58246, 10, -4 },
{ 5135, 10, -3 },
{ 44233, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3043, 10, -3 },
{ 22244, 10, -4 },
{ 19102, 10, -4 }
},
y {
{ -509, 10, -3 },
{ -1489, 10, -4 },
{ -40968, 10, -4 },
{ 32872, 10, -4 },
{ -50968, 10, -4 },
{ 49052, 10, -4 },
{ -509, 10, -3 },
{ 442, 10, -3 },
{ -10968, 10, -4 },
{ 442, 10, -3 },
{ 1251, 10, -3 },
{ -818, 10, -3 },
{ -20968, 10, -4 },
{ 21646, 10, -4 },
{ -25968, 10, -4 },
{ -25968, 10, -4 },
{ 22691, 10, -4 },
{ 29736, 10, -4 },
{ -35968, 10, -4 },
{ -35968, 10, -4 },
{ -40968, 10, -4 },
{ 31827, 10, -4 },
{ 38872, 10, -4 },
{ 39917, 10, -4 },
{ -35968, 10, -4 },
{ 42007, 10, -4 },
{ -11214, 10, -4 },
{ 345, 10, -3 },
{ -13783, 10, -4 },
{ 10586, 10, -4 },
{ 5709, 10, -4 },
{ 8051, 10, -4 },
{ 15977, 10, -4 },
{ -13655, 10, -4 },
{ -11998, 10, -4 },
{ -22868, 10, -4 },
{ -22868, 10, -4 },
{ -3405, 10, -4 },
{ 17675, 10, -4 },
{ 29088, 10, -4 },
{ -39068, 10, -4 },
{ 43887, 10, -4 },
{ -54068, 10, -4 },
{ 54068, 10, -4 },
{ -30599, 10, -4 },
{ -32868, 10, -4 },
{ -41338, 10, -4 },
{ 44529, 10, -4 },
{ 47671, 10, -4 },
{ 39486, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
22,
23
},
aid2 {
12,
11,
13,
15,
16,
17,
18,
19,
20,
22,
23,
21,
21,
24,
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 { 433, 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 3
},
{
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 6
},
{
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 '00000371E07838000000000000000000000000000001200000003060
00000000000000014000001A00000800000D14A098023206800006008002204200000208002020
000888000688880D362286311A82702325C0110BB807C0E0FC0EA0000100000040004000020000
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 "4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxy-phenyl)-4-(hydroxyme
thyl)tetrahydrofuran-3-yl]methyl]-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 "2021.10.14"
},
value sval "4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymet
hyl)-3-oxolanyl]methyl]-2-methoxyphenol"
},
{
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 "4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxy
phenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol"
},
{
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 "4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymet
hyl)oxolan-3-yl]methyl]-2-methoxyphenol"
},
{
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 "4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-p
henyl)oxolan-3-yl]methyl]-2-methoxy-phenol"
},
{
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 "4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxy-phenyl)-4-methylol-t
etrahydrofuran-3-yl]methyl]-2-methoxy-phenol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20
(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t
14-,15-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MHXCIKYXNYCMHY-AUSJPIAWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "360.15728848"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H24O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O
C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 884, 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 "360.15728848"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}