PC-Compounds ::= {
{
id {
id cid 124025
},
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
o,
o,
o,
o,
o,
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,
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,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
36,
36,
37,
37,
39,
39,
40,
41,
41
},
aid2 {
15,
18,
15,
20,
19,
25,
14,
50,
24,
55,
27,
57,
28,
58,
34,
61,
35,
63,
38,
64,
40,
65,
42,
66,
14,
16,
17,
43,
15,
44,
22,
18,
19,
20,
28,
26,
21,
29,
23,
27,
30,
31,
24,
45,
46,
25,
47,
32,
48,
27,
49,
33,
34,
51,
35,
52,
36,
53,
37,
39,
34,
54,
38,
38,
56,
40,
59,
41,
60,
42,
42,
62
},
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,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 17,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 15,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 2,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 5,
top 25,
bottom 23,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 24,
bottom 32,
below 48,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 47126, 10, -4 },
{ 81775, 10, -4 },
{ 61226, 10, -4 },
{ 55092, 10, -4 },
{ 50263, 10, -4 },
{ 25127, 10, -4 },
{ 71214, 10, -4 },
{ 106198, 10, -4 },
{ 91953, 10, -4 },
{ 77811, 10, -4 },
{ 76181, 10, -4 },
{ 94054, 10, -4 },
{ 6487, 10, -3 },
{ 60092, 10, -4 },
{ 67458, 10, -4 },
{ 5266, 10, -3 },
{ 77587, 10, -4 },
{ 4437, 10, -3 },
{ 52094, 10, -4 },
{ 85358, 10, -4 },
{ 42767, 10, -4 },
{ 70046, 10, -4 },
{ 41927, 10, -4 },
{ 50922, 10, -4 },
{ 60637, 10, -4 },
{ 34938, 10, -4 },
{ 34131, 10, -4 },
{ 79058, 10, -4 },
{ 95139, 10, -4 },
{ 79706, 10, -4 },
{ 62975, 10, -4 },
{ 68991, 10, -4 },
{ 88753, 10, -4 },
{ 96848, 10, -4 },
{ 82294, 10, -4 },
{ 65564, 10, -4 },
{ 68409, 10, -4 },
{ 75223, 10, -4 },
{ 77928, 10, -4 },
{ 76763, 10, -4 },
{ 86282, 10, -4 },
{ 857, 10, -2 },
{ 6267, 10, -3 },
{ 65266, 10, -4 },
{ 35919, 10, -4 },
{ 3939, 10, -3 },
{ 56082, 10, -4 },
{ 66172, 10, -4 },
{ 29838, 10, -4 },
{ 48892, 10, -4 },
{ 99912, 10, -4 },
{ 8409, 10, -3 },
{ 56987, 10, -4 },
{ 89699, 10, -4 },
{ 447, 10, -2 },
{ 6118, 10, -3 },
{ 2, 10, 0 },
{ 72113, 10, -4 },
{ 62868, 10, -4 },
{ 78289, 10, -4 },
{ 111001, 10, -4 },
{ 91823, 10, -4 },
{ 93558, 10, -4 },
{ 73427, 10, -4 },
{ 81361, 10, -4 },
{ 99595, 10, -4 }
},
y {
{ 15265, 10, -4 },
{ 16399, 10, -4 },
{ -16198, 10, -4 },
{ 36862, 10, -4 },
{ -41842, 10, -4 },
{ -13503, 10, -4 },
{ -15745, 10, -4 },
{ -10342, 10, -4 },
{ 42871, 10, -4 },
{ 57013, 10, -4 },
{ -5799, 10, -3 },
{ -49015, 10, -4 },
{ 8717, 10, -4 },
{ 28202, 10, -4 },
{ 18376, 10, -4 },
{ 6, 10, -3 },
{ 77, 10, -3 },
{ 5652, 10, -4 },
{ -10341, 10, -4 },
{ 7064, 10, -4 },
{ -14979, 10, -4 },
{ 28035, 10, -4 },
{ -25796, 10, -4 },
{ -31864, 10, -4 },
{ -27032, 10, -4 },
{ 1231, 10, -4 },
{ -9154, 10, -4 },
{ -9542, 10, -4 },
{ 3481, 10, -4 },
{ 30623, 10, -4 },
{ 35106, 10, -4 },
{ -32528, 10, -4 },
{ -13349, 10, -4 },
{ -6794, 10, -4 },
{ 40283, 10, -4 },
{ 44766, 10, -4 },
{ -42511, 10, -4 },
{ 47354, 10, -4 },
{ -28041, 10, -4 },
{ -48007, 10, -4 },
{ -33536, 10, -4 },
{ -43519, 10, -4 },
{ 506, 10, -4 },
{ 31618, 10, -4 },
{ -24266, 10, -4 },
{ -31454, 10, -4 },
{ -35301, 10, -4 },
{ -24239, 10, -4 },
{ 4757, 10, -4 },
{ 36862, 10, -4 },
{ 7438, 10, -4 },
{ 26239, 10, -4 },
{ 33502, 10, -4 },
{ -19477, 10, -4 },
{ -44581, 10, -4 },
{ 4915, 10, -3 },
{ -10017, 10, -4 },
{ -21879, 10, -4 },
{ -45293, 10, -4 },
{ -21851, 10, -4 },
{ -6422, 10, -4 },
{ -30754, 10, -4 },
{ 4886, 10, -3 },
{ 61397, 10, -4 },
{ -61397, 10, -4 },
{ -46233, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
21,
22,
22,
24,
25,
26,
28,
29,
30,
31,
32,
32,
33,
35,
36,
37,
39,
40,
41
},
aid2 {
43,
4,
22,
18,
19,
20,
28,
26,
21,
29,
27,
30,
31,
5,
32,
27,
33,
34,
35,
36,
37,
39,
34,
38,
38,
40,
41,
42,
42
}
}
}
}
}
},
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 { 986, 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 12
},
{
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 9
},
{
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 '00000371E0783C000000000000000000000000000000000000003468
D1820000120000915400001A00000800000D14A09802300E800006008002204200000208002020
000888000688881D372286311AA27821A5C0150FB807C0E0FC0EA0000308000840004000061000
108000000000000000'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 "(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-t
rioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen
e-6,9,17,19,21-pentol"
},
{
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 "(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-t
rioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexae
ne-6,9,17,19,21-pentol"
},
{
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 "(1R,5R,6R,13S,21R)-5,13
-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,1
9,21-pentol"
},
{
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 "(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-t
rioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen
e-6,9,17,19,21-pentol"
},
{
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 "(1R,5R,6R,13S,21R)-5,13-bis[3,4-bis(oxidanyl)phenyl]-4,12,
14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-he
xaene-6,9,17,19,21-pentol"
},
{
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 "(1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-t
rioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexae
ne-6,9,17,19,21-pentol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-
16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11
-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NSEWTSAADLNHNH-LSBOWGMISA-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 "576.12677620"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H24O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "576.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=
C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)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 "C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(
=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)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 { 21, 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 "576.12677620"
}
},
count {
heavy-atom 42,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}