PC-Compounds ::= {
{
id {
id cid 637122
},
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,
67
},
element {
o,
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,
14,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
36,
37,
39,
39,
40,
40,
41,
42,
42
},
aid2 {
16,
19,
16,
21,
20,
26,
15,
51,
25,
56,
28,
57,
29,
58,
35,
61,
36,
63,
37,
64,
38,
65,
41,
66,
43,
67,
15,
17,
18,
44,
16,
45,
23,
19,
20,
21,
29,
27,
22,
30,
24,
28,
31,
32,
25,
46,
47,
26,
48,
33,
49,
28,
50,
34,
35,
52,
37,
53,
36,
54,
39,
40,
35,
55,
38,
38,
41,
59,
42,
60,
43,
43,
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,
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,
single,
double,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 17,
bottom 18,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 16,
bottom 14,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 2,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 5,
top 26,
bottom 24,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 25,
bottom 33,
below 49,
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,
67
},
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 },
{ 58492, 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 },
{ 62975, 10, -4 },
{ 79706, 10, -4 },
{ 68991, 10, -4 },
{ 88753, 10, -4 },
{ 96848, 10, -4 },
{ 82294, 10, -4 },
{ 65564, 10, -4 },
{ 75223, 10, -4 },
{ 68409, 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 },
{ 56987, 10, -4 },
{ 8409, 10, -3 },
{ 89699, 10, -4 },
{ 447, 10, -2 },
{ 2, 10, 0 },
{ 72113, 10, -4 },
{ 62868, 10, -4 },
{ 78289, 10, -4 },
{ 111001, 10, -4 },
{ 91823, 10, -4 },
{ 96337, 10, -4 },
{ 60097, 10, -4 },
{ 838, 10, -2 },
{ 81361, 10, -4 },
{ 99595, 10, -4 }
},
y {
{ 16654, 10, -4 },
{ 17789, 10, -4 },
{ -14809, 10, -4 },
{ 38252, 10, -4 },
{ -40452, 10, -4 },
{ -12114, 10, -4 },
{ -14355, 10, -4 },
{ -8952, 10, -4 },
{ 44261, 10, -4 },
{ 53226, 10, -4 },
{ 58403, 10, -4 },
{ -566, 10, -2 },
{ -47625, 10, -4 },
{ 10106, 10, -4 },
{ 29592, 10, -4 },
{ 19766, 10, -4 },
{ 145, 10, -3 },
{ 216, 10, -3 },
{ 7042, 10, -4 },
{ -8951, 10, -4 },
{ 8453, 10, -4 },
{ -13589, 10, -4 },
{ 29425, 10, -4 },
{ -24407, 10, -4 },
{ -30474, 10, -4 },
{ -25643, 10, -4 },
{ 262, 10, -3 },
{ -7765, 10, -4 },
{ -8152, 10, -4 },
{ 4871, 10, -4 },
{ 36496, 10, -4 },
{ 32013, 10, -4 },
{ -31138, 10, -4 },
{ -1196, 10, -3 },
{ -5404, 10, -4 },
{ 41672, 10, -4 },
{ 46155, 10, -4 },
{ 48743, 10, -4 },
{ -41121, 10, -4 },
{ -26651, 10, -4 },
{ -46617, 10, -4 },
{ -32147, 10, -4 },
{ -4213, 10, -3 },
{ 1896, 10, -4 },
{ 33007, 10, -4 },
{ -22876, 10, -4 },
{ -30064, 10, -4 },
{ -33911, 10, -4 },
{ -2285, 10, -3 },
{ 6147, 10, -4 },
{ 38252, 10, -4 },
{ 8828, 10, -4 },
{ 34891, 10, -4 },
{ 27629, 10, -4 },
{ -18087, 10, -4 },
{ -43191, 10, -4 },
{ -8627, 10, -4 },
{ -20489, 10, -4 },
{ -43904, 10, -4 },
{ -20461, 10, -4 },
{ -5032, 10, -4 },
{ -29364, 10, -4 },
{ 39876, 10, -4 },
{ 59215, 10, -4 },
{ 60007, 10, -4 },
{ -60007, 10, -4 },
{ -44843, 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 {
14,
15,
16,
17,
17,
18,
18,
19,
20,
21,
22,
23,
23,
25,
26,
27,
29,
30,
31,
32,
33,
33,
34,
36,
37,
39,
40,
41,
42
},
aid2 {
44,
4,
23,
19,
20,
21,
29,
27,
22,
30,
28,
31,
32,
5,
33,
28,
34,
35,
37,
36,
39,
40,
35,
38,
38,
41,
42,
43,
43
}
}
}
}
}
},
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 { 101, 10, 1 }
},
{
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 13
},
{
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 10
},
{
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-(3,4-dihydroxyphenyl)-13-(3,4,5-trihy
droxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),
3(8),9,15,17,19-hexaene-6,9,17,19,21-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-(3,4-dihydroxyphenyl)-13-(3,4,5-trihy
droxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11)
,3(8),9,15,17,19-hexaene-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-(3
,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.
1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,
17,19-hexaene-6,9,17,19,21-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-(3,4-dihydroxyphenyl)-13-(3,4,5-trihy
droxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),
3(8),9,15,17,19-hexaene-6,9,17,19,21-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-[3,4-bis(oxidanyl)phenyl]-13-[3,4,5-t
ris(oxidanyl)phenyl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicos
a-2(11),3(8),9,15,17,19-hexaene-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-(3,4-dihydroxyphenyl)-13-(3,4,5-trihy
droxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11)
,3(8),9,15,17,19-hexaene-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/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18
(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24
)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25-,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 "WODBGULXKVZGQF-QCPBNORNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "592.12169082"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H24O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "592.5"
},
{
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)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)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 { 23, 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 "592.12169082"
}
},
count {
heavy-atom 43,
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
}
}
}