PC-Compounds ::= {
{
id {
id cid 5484731
},
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
},
element {
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,
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,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32
},
aid2 {
14,
22,
20,
51,
26,
28,
28,
32,
29,
57,
30,
58,
31,
59,
33,
60,
33,
13,
18,
25,
12,
14,
15,
16,
13,
21,
34,
17,
35,
20,
36,
18,
37,
38,
19,
22,
19,
39,
40,
41,
42,
24,
23,
43,
23,
44,
26,
45,
27,
46,
47,
48,
49,
27,
50,
29,
52,
30,
53,
31,
54,
32,
55,
33,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 14,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 21,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 12,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 20,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 23,
bottom 14,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 29,
bottom 4,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 28,
bottom 30,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 6,
top 31,
bottom 29,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 7,
top 30,
bottom 32,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 31,
bottom 33,
below 56,
parity clockwise,
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
},
conformers {
{
x {
{ 8786, 10, -3 },
{ 110277, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 76907, 10, -4 },
{ 85144, 10, -4 },
{ 85144, 10, -4 },
{ 76907, 10, -4 },
{ 9338, 10, -3 },
{ 76356, 10, -4 },
{ 76907, 10, -4 },
{ 68671, 10, -4 },
{ 69593, 10, -4 },
{ 68671, 10, -4 },
{ 101617, 10, -4 },
{ 9338, 10, -3 },
{ 76907, 10, -4 },
{ 101617, 10, -4 },
{ 60434, 10, -4 },
{ 79842, 10, -4 },
{ 68671, 10, -4 },
{ 60434, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 88051, 10, -4 },
{ 82365, 10, -4 },
{ 9951, 10, -3 },
{ 70435, 10, -4 },
{ 76844, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 6504, 10, -3 },
{ 64749, 10, -4 },
{ 106986, 10, -4 },
{ 9338, 10, -3 },
{ 106986, 10, -4 },
{ 55065, 10, -4 },
{ 85769, 10, -4 },
{ 81661, 10, -4 },
{ 73914, 10, -4 },
{ 55065, 10, -4 },
{ 115646, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 4269, 10, -3 },
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -879, 10, -4 },
{ 9393, 10, -4 },
{ -14629, 10, -4 },
{ -14629, 10, -4 },
{ -34629, 10, -4 },
{ -44629, 10, -4 },
{ -34629, 10, -4 },
{ -19629, 10, -4 },
{ -4629, 10, -4 },
{ 38169, 10, -4 },
{ 14392, 10, -4 },
{ 23903, 10, -4 },
{ 28659, 10, -4 },
{ 9637, 10, -4 },
{ 15664, 10, -4 },
{ 9637, 10, -4 },
{ 23903, 10, -4 },
{ 27378, 10, -4 },
{ 14392, 10, -4 },
{ 14392, 10, -4 },
{ 28659, 10, -4 },
{ 126, 10, -4 },
{ 23903, 10, -4 },
{ 9637, 10, -4 },
{ 47729, 10, -4 },
{ -4629, 10, -4 },
{ 126, 10, -4 },
{ -19629, 10, -4 },
{ -29629, 10, -4 },
{ -34629, 10, -4 },
{ -29629, 10, -4 },
{ -19629, 10, -4 },
{ -14629, 10, -4 },
{ 31891, 10, -4 },
{ 35175, 10, -4 },
{ 3749, 10, -4 },
{ 13825, 10, -4 },
{ 9483, 10, -4 },
{ 29729, 10, -4 },
{ 22827, 10, -4 },
{ 31587, 10, -4 },
{ 23508, 10, -4 },
{ 17493, 10, -4 },
{ 34859, 10, -4 },
{ 27003, 10, -4 },
{ 12737, 10, -4 },
{ 4591, 10, -3 },
{ 53656, 10, -4 },
{ 49549, 10, -4 },
{ -2974, 10, -4 },
{ 12493, 10, -4 },
{ -13429, 10, -4 },
{ -35829, 10, -4 },
{ -37729, 10, -4 },
{ -26529, 10, -4 },
{ -13429, 10, -4 },
{ -31529, 10, -4 },
{ -47729, 10, -4 },
{ -40829, 10, -4 },
{ -16529, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
11,
12,
13,
14,
16,
16,
19,
20,
22,
24,
26,
28,
29,
30,
31,
32
},
aid2 {
15,
34,
35,
36,
19,
22,
24,
2,
26,
27,
27,
3,
5,
6,
7,
33
}
}
}
}
}
},
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 { 839, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
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 3
},
{
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 '00000371E07A3C000000000000000000000000000001200000003C68
81020000160048C10000001E00000800000F3CF19807320E83000600880220D208020208002020
000888014E88881D363684B11FA67822A5E0118FB807FAFCFF4FA000010000184000D000068000
348000000000000000'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 "(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-meth
yl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ox
y]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-meth
yl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ox
y]-3,4,5-trihydroxy-2-oxanecarboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[[(4
R,4aR,7S,7aR,12bS)-7-h
ydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanob
enzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-meth
yl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ox
y]-3,4,5-trihydroxyoxane-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-3-methyl-7-oxida
nyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]o
xy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-meth
yl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ox
y]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-1
3(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-
12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,
22+,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WAEXKFONHRHFBZ-ZXDZBKESSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -3, 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 "461.16858144"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H27NO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3
C(C=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O[C@H]6[C@@H]([C@H
]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3[C@H](C=C4)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 { 149, 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 "461.16858144"
}
},
count {
heavy-atom 33,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}