PC-Compounds ::= {
{
id {
id cid 54576973
},
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
},
element {
o,
o,
o,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
7,
9,
15,
52,
14,
25,
68,
29,
13,
14,
47,
9,
11,
16,
10,
12,
14,
15,
12,
35,
11,
13,
36,
17,
37,
18,
38,
19,
39,
20,
40,
41,
42,
43,
44,
45,
46,
21,
48,
22,
49,
50,
23,
51,
24,
53,
27,
28,
25,
54,
26,
55,
56,
29,
30,
29,
31,
57,
32,
58,
33,
59,
60,
61,
62,
63,
64,
65,
34,
66,
34,
67,
69
},
order {
single,
single,
single,
single,
double,
single,
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,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 9,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 10,
top 14,
bottom 12,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 12,
bottom 7,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 17,
bottom 10,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 18,
bottom 9,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 19,
bottom 10,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 8,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 29,
bottom 23,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 29,
bottom 31,
below 57,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 12,
lbottom 48,
right 21,
rtop 53,
rbottom 24,
parity opposite,
type planar
},
planar {
left 20,
ltop 15,
lbottom 51,
right 23,
rtop 54,
rbottom 25,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 66206, 10, -4 },
{ 71479, 10, -4 },
{ 65066, 10, -4 },
{ 35502, 10, -4 },
{ 20999, 10, -4 },
{ 84264, 10, -4 },
{ 7363, 10, -3 },
{ 6812, 10, -3 },
{ 63589, 10, -4 },
{ 78222, 10, -4 },
{ 80995, 10, -4 },
{ 61049, 10, -4 },
{ 87362, 10, -4 },
{ 72702, 10, -4 },
{ 643, 10, -2 },
{ 83269, 10, -4 },
{ 90664, 10, -4 },
{ 5139, 10, -3 },
{ 97064, 10, -4 },
{ 5564, 10, -3 },
{ 44318, 10, -4 },
{ 104013, 10, -4 },
{ 4698, 10, -3 },
{ 34659, 10, -4 },
{ 3832, 10, -3 },
{ 29659, 10, -4 },
{ 113715, 10, -4 },
{ 101259, 10, -4 },
{ 29659, 10, -4 },
{ 44249, 10, -4 },
{ 2, 10, 0 },
{ 120664, 10, -4 },
{ 108208, 10, -4 },
{ 11791, 10, -3 },
{ 55354, 10, -4 },
{ 86031, 10, -4 },
{ 85354, 10, -4 },
{ 54992, 10, -4 },
{ 91448, 10, -4 },
{ 63538, 10, -4 },
{ 84919, 10, -4 },
{ 89245, 10, -4 },
{ 81618, 10, -4 },
{ 92246, 10, -4 },
{ 96659, 10, -4 },
{ 89083, 10, -4 },
{ 8756, 10, -3 },
{ 47834, 10, -4 },
{ 102203, 10, -4 },
{ 9454, 10, -3 },
{ 5564, 10, -3 },
{ 69966, 10, -4 },
{ 45923, 10, -4 },
{ 42994, 10, -4 },
{ 34659, 10, -4 },
{ 2867, 10, -3 },
{ 27287, 10, -4 },
{ 115422, 10, -4 },
{ 95244, 10, -4 },
{ 39256, 10, -4 },
{ 47925, 10, -4 },
{ 49241, 10, -4 },
{ 21605, 10, -4 },
{ 14011, 10, -4 },
{ 18395, 10, -4 },
{ 126679, 10, -4 },
{ 106501, 10, -4 },
{ 29477, 10, -4 },
{ 122218, 10, -4 }
},
y {
{ 26506, 10, -4 },
{ -17411, 10, -4 },
{ -16497, 10, -4 },
{ -25044, 10, -4 },
{ -15449, 10, -4 },
{ -10924, 10, -4 },
{ 19192, 10, -4 },
{ -754, 10, -4 },
{ 16418, 10, -4 },
{ 1786, 10, -4 },
{ 11826, 10, -4 },
{ 6317, 10, -4 },
{ -308, 10, -3 },
{ -1004, 10, -3 },
{ -10449, 10, -4 },
{ 21854, 10, -4 },
{ 14377, 10, -4 },
{ 3729, 10, -4 },
{ -658, 10, -4 },
{ -15449, 10, -4 },
{ 108, 10, -2 },
{ -7849, 10, -4 },
{ -10449, 10, -4 },
{ 8211, 10, -4 },
{ -15449, 10, -4 },
{ -449, 10, -4 },
{ -5427, 10, -4 },
{ -17463, 10, -4 },
{ -10449, 10, -4 },
{ -23502, 10, -4 },
{ 2139, 10, -4 },
{ -12618, 10, -4 },
{ -24654, 10, -4 },
{ -22232, 10, -4 },
{ 18522, 10, -4 },
{ 5143, 10, -4 },
{ 7417, 10, -4 },
{ 12281, 10, -4 },
{ -7743, 10, -4 },
{ -16602, 10, -4 },
{ 15878, 10, -4 },
{ 23505, 10, -4 },
{ 27831, 10, -4 },
{ 8383, 10, -4 },
{ 15959, 10, -4 },
{ 20372, 10, -4 },
{ -16176, 10, -4 },
{ -1351, 10, -4 },
{ 2811, 10, -4 },
{ 5005, 10, -4 },
{ -21649, 10, -4 },
{ -23423, 10, -4 },
{ 16788, 10, -4 },
{ -5699, 10, -4 },
{ 14411, 10, -4 },
{ 9816, 10, -4 },
{ 5279, 10, -4 },
{ 533, 10, -4 },
{ -18964, 10, -4 },
{ -27178, 10, -4 },
{ -28494, 10, -4 },
{ -19826, 10, -4 },
{ 8128, 10, -4 },
{ 3744, 10, -4 },
{ -3849, 10, -4 },
{ -11117, 10, -4 },
{ -30614, 10, -4 },
{ -26506, 10, -4 },
{ -2669, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
15,
22,
22,
25,
26,
27,
28,
32,
33
},
aid2 {
16,
14,
35,
36,
17,
38,
19,
2,
27,
28,
4,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 909, 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 "2021.05.07"
},
value ival 5
},
{
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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371F07A38000000000000000000000012000001600000003060
00000480000058010000001E00100800000F7CE19806320082C006008802A15210020200002000
0008888148008808343680911186700026F600889807FEFCFFCF8000000000000000C000060000
300000000000000000'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,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-
dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]non
adeca-3,9-diene-6,19-dione"
},
{
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,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-2,5-dihydroxy-
5,7,14,15-tetramethyl-17-(phenylmethyl)-13-oxa-18-azatetracyclo[9.8.0.01,16.01
2,14]nonadeca-3,9-diene-6,19-dione"
},
{
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,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzy
l-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16
.012,14]nonadeca-3,9-diene-6,19-dione"
},
{
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,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-
dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]non
adeca-3,9-diene-6,19-dione"
},
{
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,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-5,7,14,15-tetr
amethyl-2,5-bis(oxidanyl)-17-(phenylmethyl)-13-oxa-18-azatetracyclo[9.8.0.01,1
6.012,14]nonadeca-3,9-diene-6,19-dione"
},
{
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,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-
dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]non
adeca-3,9-diene-6,19-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H35NO5/c1-16-9-8-12-19-24-27(4,34-24)17(2)22-2
0(15-18-10-6-5-7-11-18)29-25(32)28(19,22)21(30)13-14-26(3,33)23(16)31/h5-8,10-
14,16-17,19-22,24,30,33H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,17-,19-,20-
,21+,22-,24-,26+,27+,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RERIIFVZOREWKX-KXBHCPQFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "465.25152322"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H35NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC=CC2C3C(O3)(C(C4C2(C(C=CC(C1=O)(C)O)O)C(=O)NC4CC5=CC=
CC=C5)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@
H](/C=C/[C@@](C1=O)(C)O)O)C(=O)N[C@H]4CC5=CC=CC=C5)C)C"
},
{
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 { 992, 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 "465.25152322"
}
},
count {
heavy-atom 34,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}