PC-Compounds ::= {
{
id {
id cid 10948757
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
26,
26,
26,
27,
27,
27
},
aid2 {
11,
13,
10,
35,
13,
20,
26,
22,
27,
24,
42,
25,
43,
9,
10,
11,
28,
12,
13,
29,
14,
30,
31,
32,
15,
33,
34,
16,
17,
18,
19,
20,
36,
21,
37,
22,
38,
23,
39,
24,
24,
40,
25,
25,
41,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
double,
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 8,
above 9,
top 10,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 13,
below 29,
parity clockwise,
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,
47,
48,
49
},
conformers {
{
x {
{ 65468, 10, -4 },
{ 3732, 10, -3 },
{ 80413, 10, -4 },
{ 2866, 10, -3 },
{ 9974, 10, -3 },
{ 45981, 10, -4 },
{ 103898, 10, -4 },
{ 54641, 10, -4 },
{ 63776, 10, -4 },
{ 45981, 10, -4 },
{ 55686, 10, -4 },
{ 65856, 10, -4 },
{ 70468, 10, -4 },
{ 45981, 10, -4 },
{ 75366, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 82798, 10, -4 },
{ 77445, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 92308, 10, -4 },
{ 86956, 10, -4 },
{ 45981, 10, -4 },
{ 94387, 10, -4 },
{ 2, 10, 0 },
{ 10925, 10, -3 },
{ 62002, 10, -4 },
{ 58958, 10, -4 },
{ 45981, 10, -4 },
{ 55038, 10, -4 },
{ 49486, 10, -4 },
{ 59659, 10, -4 },
{ 64993, 10, -4 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 81509, 10, -4 },
{ 72838, 10, -4 },
{ 6001, 10, -3 },
{ 88245, 10, -4 },
{ 5135, 10, -3 },
{ 105187, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 107334, 10, -4 },
{ 115147, 10, -4 },
{ 111166, 10, -4 }
},
y {
{ 30062, 10, -4 },
{ 18038, 10, -4 },
{ 20357, 10, -4 },
{ -16962, 10, -4 },
{ 11391, 10, -4 },
{ -26962, 10, -4 },
{ -8172, 10, -4 },
{ 18038, 10, -4 },
{ 1397, 10, -3 },
{ 13038, 10, -4 },
{ 27983, 10, -4 },
{ 4189, 10, -4 },
{ 21402, 10, -4 },
{ 3038, 10, -4 },
{ 1099, 10, -4 },
{ -1962, 10, -4 },
{ -1962, 10, -4 },
{ 779, 10, -3 },
{ -8683, 10, -4 },
{ -11962, 10, -4 },
{ -11962, 10, -4 },
{ 47, 10, -2 },
{ -11773, 10, -4 },
{ -16962, 10, -4 },
{ -5082, 10, -4 },
{ -11962, 10, -4 },
{ 8301, 10, -4 },
{ 22288, 10, -4 },
{ 10069, 10, -4 },
{ 19238, 10, -4 },
{ 34149, 10, -4 },
{ 27983, 10, -4 },
{ 3973, 10, -4 },
{ -1951, 10, -4 },
{ 24238, 10, -4 },
{ 1138, 10, -4 },
{ 1138, 10, -4 },
{ 13855, 10, -4 },
{ -12831, 10, -4 },
{ -15062, 10, -4 },
{ -17837, 10, -4 },
{ -30062, 10, -4 },
{ -14236, 10, -4 },
{ -6593, 10, -4 },
{ -8862, 10, -4 },
{ -17332, 10, -4 },
{ 2405, 10, -4 },
{ 6385, 10, -4 },
{ 14198, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
23
},
aid2 {
28,
12,
2,
16,
17,
18,
19,
20,
21,
22,
23,
24,
24,
25,
25
}
}
}
}
}
},
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 { 499, 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 7
},
{
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
00000000000000014000001A00000800000D14A09802320E80000600880220D208000208002020
000888010688880D363286311A82702325C0110BB807CAE8F48EA0000100000040004000020000
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 "(3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]
-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-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 "(3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-
3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanone"
},
{
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 "(3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-m
ethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-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 "(3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-
3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-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 "(3R,4R)-3-[(3-methoxy-4-oxidanyl-phenyl)methyl]-4-[(S)-(3-
methoxy-4-oxidanyl-phenyl)-oxidanyl-methyl]oxolan-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 "(3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]
-3-vanillyl-tetrahydrofuran-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/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27
-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H
3/t13-,14+,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UKHWOLNMBQSCLJ-BIENJYKASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 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 "374.13655304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "374.4"
},
{
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)CC2C(COC2=O)C(C3=CC(=C(C=C3)O)OC)O)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]2[C@H](COC2=O)[C@@H](C3=CC(=C(C=C3)
O)OC)O)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 { 105, 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 "374.13655304"
}
},
count {
heavy-atom 27,
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
}
}
}