PC-Compounds ::= {
{
id {
id cid 442688
},
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43,
44,
44,
45,
46,
47,
48,
49,
49,
51,
53,
55
},
aid2 {
26,
27,
23,
29,
24,
30,
25,
31,
27,
64,
28,
37,
29,
30,
31,
37,
43,
69,
45,
70,
46,
71,
47,
72,
48,
73,
50,
74,
51,
75,
52,
76,
53,
77,
54,
78,
55,
79,
56,
80,
24,
25,
57,
26,
58,
27,
59,
28,
60,
61,
62,
63,
32,
34,
33,
35,
41,
36,
42,
38,
44,
36,
43,
45,
39,
40,
46,
40,
49,
47,
48,
65,
51,
66,
50,
53,
67,
52,
54,
55,
50,
56,
68,
52,
54,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double
}
},
stereo {
tetrahedral {
center 23,
above 2,
top 24,
bottom 25,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 23,
bottom 26,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 27,
bottom 23,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 24,
bottom 28,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 5,
bottom 25,
below 61,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 5986, 10, -3 },
{ 84266, 10, -4 },
{ 6868, 10, -3 },
{ 84494, 10, -4 },
{ 68802, 10, -4 },
{ 48772, 10, -4 },
{ 94939, 10, -4 },
{ 58477, 10, -4 },
{ 95379, 10, -4 },
{ 58772, 10, -4 },
{ 134922, 10, -4 },
{ 134991, 10, -4 },
{ 63741, 10, -4 },
{ 53803, 10, -4 },
{ 126718, 10, -4 },
{ 139982, 10, -4 },
{ 127286, 10, -4 },
{ 140275, 10, -4 },
{ 94464, 10, -4 },
{ 84223, 10, -4 },
{ 33321, 10, -4 },
{ 23079, 10, -4 },
{ 7778, 10, -3 },
{ 6868, 10, -3 },
{ 77861, 10, -4 },
{ 6002, 10, -3 },
{ 6884, 10, -3 },
{ 5136, 10, -3 },
{ 9518, 10, -3 },
{ 63772, 10, -4 },
{ 95466, 10, -4 },
{ 10627, 10, -3 },
{ 106503, 10, -4 },
{ 68772, 10, -4 },
{ 113212, 10, -4 },
{ 113301, 10, -4 },
{ 53772, 10, -4 },
{ 63772, 10, -4 },
{ 48772, 10, -4 },
{ 53772, 10, -4 },
{ 110848, 10, -4 },
{ 111252, 10, -4 },
{ 125213, 10, -4 },
{ 79187, 10, -4 },
{ 12532, 10, -3 },
{ 6884, 10, -3 },
{ 48703, 10, -4 },
{ 122817, 10, -4 },
{ 38357, 10, -4 },
{ 130048, 10, -4 },
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{ 130325, 10, -4 },
{ 84464, 10, -4 },
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{ 38287, 10, -4 },
{ 33079, 10, -4 },
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{ 142825, 10, -4 },
{ 97585, 10, -4 },
{ 90423, 10, -4 },
{ 27121, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ -1035, 10, -4 },
{ -6506, 10, -4 },
{ 28475, 10, -4 },
{ 34187, 10, -4 },
{ -6165, 10, -4 },
{ -14913, 10, -4 },
{ -23309, 10, -4 },
{ 42187, 10, -4 },
{ -6165, 10, -4 },
{ 8851, 10, -4 },
{ 1781, 10, -3 },
{ -49848, 10, -4 },
{ -49848, 10, -4 },
{ -23464, 10, -4 },
{ -5746, 10, -4 },
{ 50247, 10, -4 },
{ 32326, 10, -4 },
{ -32267, 10, -4 },
{ -50006, 10, -4 },
{ -50006, 10, -4 },
{ -32267, 10, -4 },
{ 8563, 10, -4 },
{ 3494, 10, -4 },
{ 18978, 10, -4 },
{ 8494, 10, -4 },
{ 24187, 10, -4 },
{ 3494, 10, -4 },
{ -4916, 10, -4 },
{ -14825, 10, -4 },
{ 32187, 10, -4 },
{ -1567, 10, -4 },
{ 28668, 10, -4 },
{ -23486, 10, -4 },
{ 7706, 10, -4 },
{ 19289, 10, -4 },
{ -14825, 10, -4 },
{ -32146, 10, -4 },
{ -23486, 10, -4 },
{ -32146, 10, -4 },
{ -12731, 10, -4 },
{ 3976, 10, -3 },
{ 6458, 10, -4 },
{ -23325, 10, -4 },
{ 20352, 10, -4 },
{ -41246, 10, -4 },
{ -41246, 10, -4 },
{ -14256, 10, -4 },
{ -23325, 10, -4 },
{ -4597, 10, -4 },
{ 411, 10, -2 },
{ 31331, 10, -4 },
{ -32306, 10, -4 },
{ -41326, 10, -4 },
{ -41326, 10, -4 },
{ -32306, 10, -4 },
{ 295, 10, -4 },
{ -813, 10, -4 },
{ 27276, 10, -4 },
{ 12687, 10, -4 },
{ 27297, 10, -4 },
{ 9483, 10, -4 },
{ 3494, 10, -4 },
{ 37266, 10, -4 },
{ -17651, 10, -4 },
{ 44738, 10, -4 },
{ -1792, 10, -3 },
{ -1792, 10, -3 },
{ 4379, 10, -4 },
{ 22214, 10, -4 },
{ -55253, 10, -4 },
{ -55253, 10, -4 },
{ -28413, 10, -4 },
{ -11436, 10, -4 },
{ 55253, 10, -4 },
{ 37978, 10, -4 },
{ -37624, 10, -4 },
{ -5003, 10, -3 },
{ -5003, 10, -3 },
{ -26886, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
24,
25,
26,
27,
32,
32,
33,
33,
34,
34,
35,
36,
38,
39,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
51,
53,
55
},
aid2 {
57,
58,
59,
60,
5,
35,
41,
36,
42,
38,
44,
43,
45,
46,
40,
49,
47,
48,
51,
50,
53,
52,
54,
55,
50,
56,
52,
54,
56
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 151, 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 22
},
{
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 13
},
{
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 '00000371E07C3E000000000000000000000000000000000000003460
C1820000000000915400001A00000800000C14B09803300E80000600880220D208000200002420
000088010688C819373282341A82710125C0150FB987CAECFCCEA0000108001840004000021000
308000000000000000'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,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridec
ahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.03
2,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetro
ne"
},
{
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,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridec
ahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.03
2,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetro
ne"
},
{
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,19R,22R)-7,8,9,12,13,14
,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.
02,19.05,10.011,16.026,31.032
,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-
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,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridec
ahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.03
2,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetro
ne"
},
{
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,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridec
akis(oxidanyl)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026
,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38
-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,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridec
ahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.03
2,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-diqui
none"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(
36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-1
2(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34
-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IYMHVUYNBVWXKH-ZITZVVOASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "784.07592239"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H24O22"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "784.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3
)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)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 "C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C
(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)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 { 377, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "784.07592239"
}
},
count {
heavy-atom 56,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}