PC-Compounds ::= {
{
id {
id cid 5318088
},
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,
51,
52,
53,
54,
55,
56
},
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,
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,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32
},
aid2 {
9,
15,
20,
48,
22,
53,
23,
54,
33,
55,
34,
56,
8,
9,
11,
35,
13,
15,
16,
36,
12,
14,
17,
37,
14,
18,
13,
38,
39,
19,
20,
21,
25,
26,
27,
28,
23,
40,
22,
41,
24,
22,
42,
24,
43,
29,
44,
30,
45,
31,
46,
32,
47,
33,
49,
33,
50,
34,
51,
34,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 12,
top 17,
bottom 14,
below 37,
parity counterclockwise,
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,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 68182, 10, -4 },
{ 76575, 10, -4 },
{ 104197, 10, -4 },
{ 43574, 10, -4 },
{ 23649, 10, -4 },
{ 101261, 10, -4 },
{ 69896, 10, -4 },
{ 78906, 10, -4 },
{ 63426, 10, -4 },
{ 83906, 10, -4 },
{ 67671, 10, -4 },
{ 9014, 10, -3 },
{ 87915, 10, -4 },
{ 73906, 10, -4 },
{ 77967, 10, -4 },
{ 53482, 10, -4 },
{ 88244, 10, -4 },
{ 57348, 10, -4 },
{ 96611, 10, -4 },
{ 7025, 10, -3 },
{ 86528, 10, -4 },
{ 95913, 10, -4 },
{ 53468, 10, -4 },
{ 59962, 10, -4 },
{ 49423, 10, -4 },
{ 47596, 10, -4 },
{ 82611, 10, -4 },
{ 98216, 10, -4 },
{ 39479, 10, -4 },
{ 37652, 10, -4 },
{ 8695, 10, -3 },
{ 102555, 10, -4 },
{ 33593, 10, -4 },
{ 96922, 10, -4 },
{ 76542, 10, -4 },
{ 5999, 10, -3 },
{ 90067, 10, -4 },
{ 95726, 10, -4 },
{ 94006, 10, -4 },
{ 53539, 10, -4 },
{ 102166, 10, -4 },
{ 86041, 10, -4 },
{ 5772, 10, -3 },
{ 53072, 10, -4 },
{ 50112, 10, -4 },
{ 76429, 10, -4 },
{ 101709, 10, -4 },
{ 74377, 10, -4 },
{ 36963, 10, -4 },
{ 34003, 10, -4 },
{ 83458, 10, -4 },
{ 108738, 10, -4 },
{ 103757, 10, -4 },
{ 41287, 10, -4 },
{ 2, 10, 0 },
{ 107444, 10, -4 }
},
y {
{ -29229, 10, -4 },
{ 21989, 10, -4 },
{ -34807, 10, -4 },
{ 9183, 10, -4 },
{ -16338, 10, -4 },
{ 40528, 10, -4 },
{ -13078, 10, -4 },
{ -17417, 10, -4 },
{ -20558, 10, -4 },
{ 4489, 10, -4 },
{ -3329, 10, -4 },
{ -3329, 10, -4 },
{ -13078, 10, -4 },
{ 4489, 10, -4 },
{ -27791, 10, -4 },
{ -19503, 10, -4 },
{ 13499, 10, -4 },
{ -1936, 10, -4 },
{ -18813, 10, -4 },
{ 14243, 10, -4 },
{ -33725, 10, -4 },
{ -29206, 10, -4 },
{ 7731, 10, -4 },
{ 15875, 10, -4 },
{ -10364, 10, -4 },
{ -27587, 10, -4 },
{ 21761, 10, -4 },
{ 14246, 10, -4 },
{ -9309, 10, -4 },
{ -26532, 10, -4 },
{ 30771, 10, -4 },
{ 23256, 10, -4 },
{ -17393, 10, -4 },
{ 31518, 10, -4 },
{ -7779, 10, -4 },
{ -25719, 10, -4 },
{ 5183, 10, -4 },
{ -6019, 10, -4 },
{ 1518, 10, -4 },
{ -6827, 10, -4 },
{ -16058, 10, -4 },
{ -39906, 10, -4 },
{ 21655, 10, -4 },
{ -5351, 10, -4 },
{ -33254, 10, -4 },
{ 21298, 10, -4 },
{ 9124, 10, -4 },
{ 27786, 10, -4 },
{ -3642, 10, -4 },
{ -31545, 10, -4 },
{ 35894, 10, -4 },
{ 23719, 10, -4 },
{ -40991, 10, -4 },
{ 14946, 10, -4 },
{ -2135, 10, -3 },
{ 40991, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
8,
9,
10,
11,
11,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
21,
23,
25,
26,
27,
28,
29,
30,
31,
32
},
aid2 {
35,
13,
15,
16,
17,
14,
18,
19,
20,
21,
25,
26,
27,
28,
23,
22,
24,
22,
24,
29,
30,
31,
32,
33,
33,
34,
34
}
}
}
}
}
},
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 { 701, 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 5
},
{
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 '00000371E07838000000000000000000000000000001200000003060
C1800600000048915400001A00000800000D14A098023006800006008002204200000208002020
000888000608880C272286311A827820A5C01508B80780E0FC0EA0000108001800004000021000
300000000000000000'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 "(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6
.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6
.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)
-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,1
0(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6
.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6
.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
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 "(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6
.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13
-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,1
1-13,21,27-33H,10H2/t21-,27-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JJCVXDDMIRXVJA-YNOBPPCASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "454.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)
C6=CC=C(C=C6)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5
=CC=C(C=C5)O)C6=CC=C(C=C6)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 { 11, 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 "454.14163842"
}
},
count {
heavy-atom 34,
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
}
}
}