PC-Compounds ::= {
{
id {
id cid 447545
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
29,
30,
32,
32,
34,
34,
34,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
46,
47,
47,
47,
48,
48,
48
},
aid2 {
14,
15,
19,
21,
19,
22,
18,
33,
17,
65,
20,
67,
24,
33,
23,
36,
33,
36,
39,
78,
45,
48,
16,
34,
60,
15,
18,
26,
30,
49,
17,
19,
50,
20,
51,
24,
52,
53,
21,
54,
29,
55,
23,
25,
56,
28,
57,
58,
59,
27,
32,
31,
28,
31,
61,
62,
63,
64,
35,
35,
66,
68,
69,
70,
37,
38,
39,
40,
41,
42,
43,
44,
45,
71,
44,
72,
46,
47,
73,
46,
74,
75,
76,
77,
79,
80,
81
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
triple,
double,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 15,
bottom 18,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 30,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 19,
bottom 17,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 20,
bottom 16,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 14,
bottom 24,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 16,
bottom 3,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 21,
bottom 17,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 20,
bottom 29,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 23,
bottom 25,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 22,
bottom 28,
below 57,
parity clockwise,
type tetrahedral
},
planar {
left 25,
ltop 22,
lbottom 27,
right 32,
rtop 66,
rbottom 35,
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,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 4715, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 66736, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 80443, 10, -4 },
{ 81576, 10, -4 },
{ 82026, 10, -4 },
{ 94468, 10, -4 },
{ 85148, 10, -4 },
{ 124153, 10, -4 },
{ 6001, 10, -3 },
{ 55021, 10, -4 },
{ 45743, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 643, 10, -2 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 6501, 10, -3 },
{ 74898, 10, -4 },
{ 72771, 10, -4 },
{ 60959, 10, -4 },
{ 64527, 10, -4 },
{ 68402, 10, -4 },
{ 7699, 10, -3 },
{ 25369, 10, -4 },
{ 41033, 10, -4 },
{ 69811, 10, -4 },
{ 50965, 10, -4 },
{ 76712, 10, -4 },
{ 6001, 10, -3 },
{ 43095, 10, -4 },
{ 91361, 10, -4 },
{ 9804, 10, -3 },
{ 107825, 10, -4 },
{ 94933, 10, -4 },
{ 114503, 10, -4 },
{ 110908, 10, -4 },
{ 101611, 10, -4 },
{ 124727, 10, -4 },
{ 111396, 10, -4 },
{ 121083, 10, -4 },
{ 12804, 10, -3 },
{ 131319, 10, -4 },
{ 13393, 10, -3 },
{ 37663, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 72186, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 68385, 10, -4 },
{ 72668, 10, -4 },
{ 68946, 10, -4 },
{ 77224, 10, -4 },
{ 6538, 10, -3 },
{ 82662, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 3732, 10, -3 },
{ 49039, 10, -4 },
{ 2, 10, 0 },
{ 5381, 10, -3 },
{ 6001, 10, -3 },
{ 6621, 10, -3 },
{ 106714, 10, -4 },
{ 99685, 10, -4 },
{ 115537, 10, -4 },
{ 134111, 10, -4 },
{ 126657, 10, -4 },
{ 135406, 10, -4 },
{ 135982, 10, -4 },
{ 83222, 10, -4 },
{ 135232, 10, -4 },
{ 139992, 10, -4 },
{ 132628, 10, -4 }
},
y {
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{ -17697, 10, -4 },
{ -17697, 10, -4 },
{ 41645, 10, -4 },
{ -47697, 10, -4 },
{ -37697, 10, -4 },
{ 33047, 10, -4 },
{ -15449, 10, -4 },
{ 50797, 10, -4 },
{ -3882, 10, -4 },
{ -32397, 10, -4 },
{ 2926, 10, -4 },
{ -37697, 10, -4 },
{ 28216, 10, -4 },
{ 24486, 10, -4 },
{ -32697, 10, -4 },
{ -37697, 10, -4 },
{ 31946, 10, -4 },
{ -22697, 10, -4 },
{ -32697, 10, -4 },
{ -22697, 10, -4 },
{ -9036, 10, -4 },
{ -8006, 10, -4 },
{ 26632, 10, -4 },
{ 41, 10, -4 },
{ 2511, 10, -3 },
{ 672, 10, -3 },
{ 1712, 10, -4 },
{ -17697, 10, -4 },
{ 15665, 10, -4 },
{ 1662, 10, -3 },
{ -29, 10, -3 },
{ 42325, 10, -4 },
{ -47697, 10, -4 },
{ 588, 10, -3 },
{ -13387, 10, -4 },
{ -2083, 10, -3 },
{ -18768, 10, -4 },
{ -30335, 10, -4 },
{ -26211, 10, -4 },
{ -8818, 10, -4 },
{ -37778, 10, -4 },
{ -2422, 10, -3 },
{ -35716, 10, -4 },
{ -6591, 10, -4 },
{ -14344, 10, -4 },
{ -3174, 10, -3 },
{ 5026, 10, -4 },
{ 27126, 10, -4 },
{ -29597, 10, -4 },
{ -40797, 10, -4 },
{ 35117, 10, -4 },
{ -16497, 10, -4 },
{ -29597, 10, -4 },
{ -16497, 10, -4 },
{ -14238, 10, -4 },
{ -13791, 10, -4 },
{ 21754, 10, -4 },
{ 22318, 10, -4 },
{ -34597, 10, -4 },
{ 4214, 10, -4 },
{ -12327, 10, -4 },
{ -14597, 10, -4 },
{ -23066, 10, -4 },
{ -50797, 10, -4 },
{ -6184, 10, -4 },
{ -34597, 10, -4 },
{ -47697, 10, -4 },
{ -53897, 10, -4 },
{ -47697, 10, -4 },
{ -4251, 10, -4 },
{ -43671, 10, -4 },
{ -4033, 10, -3 },
{ -13089, 10, -4 },
{ -35827, 10, -4 },
{ -36402, 10, -4 },
{ -27653, 10, -4 },
{ -3829, 10, -3 },
{ -1036, 10, -4 },
{ 6328, 10, -4 },
{ 11087, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
37,
37,
38,
38,
39,
40,
40,
41,
42,
43,
45
},
aid2 {
1,
49,
13,
5,
52,
3,
6,
29,
3,
8,
38,
39,
40,
41,
42,
43,
44,
45,
44,
46,
46
}
}
}
}
}
},
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 { 152, 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 4
},
{
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 8
},
{
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 '00000371F07E3C000000000000000000000012000001220000003460
80000000000040C15000001E00100800000C7CF19807320EC2C00600C81220D208080208002420
000888810E08C81F373686B51AA7716027F0111FB907F8ECFCCEA0000300001800004000060000
300000000000000000'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 "[(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-m
ethyl-3-(methylamino)tetrahydropyran-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]
-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl]
2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylate"
},
{
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 "2-hydroxy-7-methoxy-5-methyl-1-naphthalenecarboxylic acid
[(4S,6R,9E,11R,12R)-11-[[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylami
no)-2-oxanyl]oxy]-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]tr
ideca-1(13),9-dien-2,7-diyn-12-yl] ester"
},
{
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 "[(4S,6R,9E,11R,12R)-11-
[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-
(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyc
lo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl]
2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate"
},
{
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 "[(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-m
ethyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricy
clo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl]
2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate"
},
{
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 "[(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-6-methyl-3-(methy
lamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-[(4R)-2-oxidanylidene-1,3-dioxolan-4-
yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl]
7-methoxy-5-methyl-2-oxidanyl-naphthalene-1-carboxylate"
},
{
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 "2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid
[(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamin
o)tetrahydropyran-2-yl]oxy-4-[(4R)-2-keto-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3
.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37
)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31
(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H
,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QZGIWPZCWHMVQL-UIYAJPBUSA-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 "659.20027549"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H33NO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "659.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2C(C=C3C2=CC#CC4C(O4)(C#C3)C5COC(=O)O5)OC(
=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)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 "C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C
2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O
)NC)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 { 175, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "659.20027549"
}
},
count {
heavy-atom 48,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}