PC-Compounds ::= {
{
id {
id cid 5488537
},
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,
81,
82,
83,
84
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
44,
45,
45,
46,
46,
47,
48,
49,
49,
49,
50,
50,
50
},
aid2 {
29,
79,
30,
80,
31,
81,
32,
82,
33,
34,
43,
83,
44,
84,
23,
45,
61,
24,
46,
62,
12,
13,
17,
14,
18,
15,
19,
16,
20,
16,
29,
30,
21,
27,
22,
28,
31,
33,
32,
34,
22,
37,
38,
25,
35,
51,
26,
36,
52,
29,
31,
30,
32,
33,
43,
34,
44,
39,
53,
54,
40,
55,
56,
47,
49,
48,
50,
41,
57,
58,
42,
59,
60,
45,
63,
64,
46,
65,
66,
47,
48,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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
}
},
stereo {
tetrahedral {
center 23,
above 9,
top 25,
bottom 35,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 26,
bottom 36,
below 52,
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,
81,
82,
83,
84
},
conformers {
{
x {
{ 86657, 10, -4 },
{ 78136, 10, -4 },
{ 104039, 10, -4 },
{ 43263, 10, -4 },
{ 95494, 10, -4 },
{ 3489, 10, -3 },
{ 87654, 10, -4 },
{ 25501, 10, -4 },
{ 112805, 10, -4 },
{ 69333, 10, -4 },
{ 69348, 10, -4 },
{ 60688, 10, -4 },
{ 78008, 10, -4 },
{ 60688, 10, -4 },
{ 78008, 10, -4 },
{ 69348, 10, -4 },
{ 69508, 10, -4 },
{ 51588, 10, -4 },
{ 86603, 10, -4 },
{ 52105, 10, -4 },
{ 60528, 10, -4 },
{ 51507, 10, -4 },
{ 104153, 10, -4 },
{ 60682, 10, -4 },
{ 95484, 10, -4 },
{ 607, 10, -2 },
{ 7828, 10, -3 },
{ 43194, 10, -4 },
{ 86716, 10, -4 },
{ 69447, 10, -4 },
{ 95427, 10, -4 },
{ 5197, 10, -3 },
{ 86737, 10, -4 },
{ 4345, 10, -3 },
{ 104171, 10, -4 },
{ 52012, 10, -4 },
{ 60789, 10, -4 },
{ 42357, 10, -4 },
{ 11284, 10, -3 },
{ 51995, 10, -4 },
{ 121491, 10, -4 },
{ 60646, 10, -4 },
{ 78781, 10, -4 },
{ 33932, 10, -4 },
{ 121474, 10, -4 },
{ 69315, 10, -4 },
{ 69977, 10, -4 },
{ 3351, 10, -3 },
{ 52277, 10, -4 },
{ 42068, 10, -4 },
{ 104142, 10, -4 },
{ 66056, 10, -4 },
{ 102061, 10, -4 },
{ 98063, 10, -4 },
{ 45905, 10, -4 },
{ 49902, 10, -4 },
{ 116834, 10, -4 },
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{ 49864, 10, -4 },
{ 45891, 10, -4 },
{ 112793, 10, -4 },
{ 74708, 10, -4 },
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{ 123622, 10, -4 },
{ 64623, 10, -4 },
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{ 92008, 10, -4 },
{ 78173, 10, -4 },
{ 103981, 10, -4 },
{ 43204, 10, -4 },
{ 87929, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 15675, 10, -4 },
{ 20594, 10, -4 },
{ -14557, 10, -4 },
{ 20532, 10, -4 },
{ -29159, 10, -4 },
{ 5831, 10, -4 },
{ -44526, 10, -4 },
{ -8642, 10, -4 },
{ 607, 10, -4 },
{ 35736, 10, -4 },
{ -14466, 10, -4 },
{ -9466, 10, -4 },
{ -9466, 10, -4 },
{ 534, 10, -4 },
{ 534, 10, -4 },
{ 5534, 10, -4 },
{ -24881, 10, -4 },
{ -14535, 10, -4 },
{ -14414, 10, -4 },
{ 5503, 10, -4 },
{ -30159, 10, -4 },
{ -24951, 10, -4 },
{ 5622, 10, -4 },
{ 3072, 10, -3 },
{ 637, 10, -4 },
{ 2072, 10, -3 },
{ -29509, 10, -4 },
{ -9252, 10, -4 },
{ 5676, 10, -4 },
{ 15646, 10, -4 },
{ -9475, 10, -4 },
{ 15615, 10, -4 },
{ -2433, 10, -3 },
{ 661, 10, -4 },
{ 15622, 10, -4 },
{ 35705, 10, -4 },
{ -40574, 10, -4 },
{ -29932, 10, -4 },
{ 20606, 10, -4 },
{ 45705, 10, -4 },
{ 15591, 10, -4 },
{ 5072, 10, -3 },
{ -39915, 10, -4 },
{ -14021, 10, -4 },
{ 5591, 10, -4 },
{ 45736, 10, -4 },
{ -45484, 10, -4 },
{ -24431, 10, -4 },
{ -45822, 10, -4 },
{ -39928, 10, -4 },
{ -578, 10, -4 },
{ 2763, 10, -3 },
{ 21452, 10, -4 },
{ 14556, 10, -4 },
{ 36771, 10, -4 },
{ 29875, 10, -4 },
{ 25349, 10, -4 },
{ 25363, 10, -4 },
{ 51527, 10, -4 },
{ 44617, 10, -4 },
{ -5593, 10, -4 },
{ 32645, 10, -4 },
{ 14504, 10, -4 },
{ 21413, 10, -4 },
{ 55477, 10, -4 },
{ 55463, 10, -4 },
{ -239, 10, -4 },
{ 6657, 10, -4 },
{ 4467, 10, -3 },
{ 51566, 10, -4 },
{ -5168, 10, -3 },
{ -27332, 10, -4 },
{ -40544, 10, -4 },
{ -49075, 10, -4 },
{ -51099, 10, -4 },
{ -39749, 10, -4 },
{ -46126, 10, -4 },
{ -40107, 10, -4 },
{ 18807, 10, -4 },
{ 26794, 10, -4 },
{ -20757, 10, -4 },
{ 26732, 10, -4 },
{ -5072, 10, -3 },
{ -11501, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
37,
38,
43,
44
},
aid2 {
12,
13,
17,
14,
18,
15,
19,
16,
20,
16,
29,
30,
21,
27,
22,
28,
31,
33,
32,
34,
22,
37,
38,
25,
26,
29,
31,
30,
32,
33,
43,
34,
44,
47,
48,
47,
48
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 129, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07F3C000000000000000000000000000000000000003C78
C1830000000000C15400001E00100800000C2CC198043206C2C002008802A05200008200002420
000088810E0CC808273682951384714867F015889907D8EDF4DEE000030800180000C000061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(2-pipe
ridyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2
(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(2-pipe
ridinyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27)
,2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-di(piperid
in-2-yl)octacyclo[13.11.1.12,10.03,8.04,25.0<
SUP>19,27.021,26.014,28]octacosa-1(27),2(28),3,5,7
,10,12,14,16,18,21,23,25-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-di(piperid
in-2-yl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27)
,2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "13,16-dimethyl-5,7,11,18,22,24-hexakis(oxidanyl)-6,23-di(p
iperidin-2-yl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa
-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(2-pipe
ridyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2
(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-
18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)3
2-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-
10H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ROFJUMITFMRBRF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 74, 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 "670.23151605"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C40H34N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "670.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=C2C3=C4C5=C6C(=C13)C(=CC(=C6C(=O)C7=C(C(=C(C(=C57)
C8=C4C(=C(C(=C8O)C9CCCCN9)O)C2=O)O)C1CCCCN1)O)O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=C2C3=C4C5=C6C(=C13)C(=CC(=C6C(=O)C7=C(C(=C(C(=C57)
C8=C4C(=C(C(=C8O)C9CCCCN9)O)C2=O)O)C1CCCCN1)O)O)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 18, 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 "670.23151605"
}
},
count {
heavy-atom 50,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}