PC-Compounds ::= {
{
id {
id cid 60160180
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
23,
24,
25,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
17,
47,
18,
48,
21,
22,
23,
24,
25,
51,
26,
52,
33,
55,
34,
56,
12,
13,
18,
41,
14,
17,
42,
15,
19,
23,
16,
20,
24,
17,
22,
43,
18,
21,
44,
45,
46,
21,
25,
22,
26,
27,
28,
29,
30,
29,
31,
30,
32,
33,
34,
35,
49,
36,
50,
37,
38,
37,
39,
38,
40,
53,
54,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 18,
bottom 13,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 17,
bottom 14,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 19,
bottom 15,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 20,
bottom 16,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 22,
bottom 17,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 21,
bottom 18,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 12,
bottom 15,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 11,
bottom 16,
below 46,
parity any,
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
},
conformers {
{
x {
{ 44956, 10, -4 },
{ 74705, 10, -4 },
{ 34907, 10, -4 },
{ 26853, 10, -4 },
{ 6966, 10, -3 },
{ 63224, 10, -4 },
{ 3368, 10, -3 },
{ 24645, 10, -4 },
{ 42122, 10, -4 },
{ 2348, 10, -3 },
{ 5909, 10, -3 },
{ 56, 10, -1 },
{ 51, 10, -1 },
{ 50521, 10, -4 },
{ 4291, 10, -3 },
{ 60421, 10, -4 },
{ 46, 10, -1 },
{ 64735, 10, -4 },
{ 4234, 10, -3 },
{ 40665, 10, -4 },
{ 43305, 10, -4 },
{ 36765, 10, -4 },
{ 5966, 10, -3 },
{ 54987, 10, -4 },
{ 4234, 10, -3 },
{ 34592, 10, -4 },
{ 5966, 10, -3 },
{ 49109, 10, -4 },
{ 51, 10, -1 },
{ 38843, 10, -4 },
{ 6876, 10, -3 },
{ 52955, 10, -4 },
{ 5084, 10, -3 },
{ 33454, 10, -4 },
{ 68841, 10, -4 },
{ 47272, 10, -4 },
{ 5982, 10, -3 },
{ 37625, 10, -4 },
{ 7752, 10, -3 },
{ 5141, 10, -3 },
{ 67326, 10, -4 },
{ 63652, 10, -4 },
{ 34826, 10, -4 },
{ 66793, 10, -4 },
{ 39834, 10, -4 },
{ 68233, 10, -4 },
{ 47477, 10, -4 },
{ 78212, 10, -4 },
{ 74094, 10, -4 },
{ 59118, 10, -4 },
{ 2831, 10, -3 },
{ 21012, 10, -4 },
{ 59796, 10, -4 },
{ 34081, 10, -4 },
{ 4205, 10, -3 },
{ 2, 10, 0 },
{ 80599, 10, -4 },
{ 82901, 10, -4 },
{ 74441, 10, -4 },
{ 45766, 10, -4 },
{ 53976, 10, -4 },
{ 57054, 10, -4 }
},
y {
{ -12475, 10, -4 },
{ -403, 10, -4 },
{ -6777, 10, -4 },
{ 543, 10, -4 },
{ 17859, 10, -4 },
{ -25732, 10, -4 },
{ 32859, 10, -4 },
{ -17181, 10, -4 },
{ 48173, 10, -4 },
{ -34922, 10, -4 },
{ 6981, 10, -4 },
{ -253, 10, -3 },
{ 12859, 10, -4 },
{ -10771, 10, -4 },
{ 6981, 10, -4 },
{ -10115, 10, -4 },
{ -253, 10, -3 },
{ -118, 10, -3 },
{ 17859, 10, -4 },
{ -9873, 10, -4 },
{ -1348, 10, -4 },
{ -777, 10, -4 },
{ 17859, 10, -4 },
{ -20062, 10, -4 },
{ 27859, 10, -4 },
{ -18204, 10, -4 },
{ 27859, 10, -4 },
{ -2853, 10, -3 },
{ 32859, 10, -4 },
{ -27595, 10, -4 },
{ 32927, 10, -4 },
{ -37422, 10, -4 },
{ 43274, 10, -4 },
{ -35646, 10, -4 },
{ 43343, 10, -4 },
{ -45269, 10, -4 },
{ 48551, 10, -4 },
{ -4439, 10, -3 },
{ 4831, 10, -3 },
{ -54373, 10, -4 },
{ 9086, 10, -4 },
{ -623, 10, -3 },
{ 9607, 10, -4 },
{ -15742, 10, -4 },
{ -3178, 10, -4 },
{ -6299, 10, -4 },
{ -18139, 10, -4 },
{ -5516, 10, -4 },
{ 29765, 10, -4 },
{ -38099, 10, -4 },
{ 29759, 10, -4 },
{ -22205, 10, -4 },
{ 54751, 10, -4 },
{ -49478, 10, -4 },
{ 54373, 10, -4 },
{ -40053, 10, -4 },
{ 42928, 10, -4 },
{ 51389, 10, -4 },
{ 53691, 10, -4 },
{ -56938, 10, -4 },
{ -60017, 10, -4 },
{ -51808, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
18,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
35,
36
},
aid2 {
41,
42,
23,
24,
43,
44,
1,
2,
29,
31,
30,
32,
33,
34,
35,
36,
37,
38,
37,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 129, 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 "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
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 "2021.05.07"
},
value binary '00000371E0783C000000000000000000000000000001830000003060
C1820000180000814000001A00000800000F14A098023206800002008802A05200000200002420
000088010608C808373682151280710025E011089987CBEEF4EFC0000300001800008000060000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-
dimethyl-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9)
,5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-
dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),
5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11
.02,15.04,9.013,17.017,26.0<
SUP>19,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-
dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),
5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2S,13R,15R,16R,17S)-6,21-dimethyl-8,10,14,23,25,28-hex
akis(oxidanyl)octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa
-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,2S,13R,15R,16R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-
dimethyl-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9)
,5,7,10,19(24),20,22,25-octaene-3,12,18,27-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20
-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)
4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23?,24?,
29+,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QFDPVUTXKUGISP-MXPSAXPWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "542.12129689"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H22O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "542.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C(=C1)O)C(=C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8
=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C([C@H]5[C@]3(C2=O)[C@@H
]6C([C@H]5[C@@]47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)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 "2021.05.07"
},
value fval { 19, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "542.12129689"
}
},
count {
heavy-atom 40,
atom-chiral 8,
atom-chiral-def 6,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}