PC-Compounds ::= {
{
id {
id cid 24873526
},
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
},
element {
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,
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,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
22,
23,
21,
26,
17,
23,
24,
29,
24,
28,
30,
26,
31,
11,
13,
14,
19,
11,
12,
16,
20,
17,
33,
15,
23,
34,
15,
35,
36,
18,
24,
37,
38,
39,
22,
40,
41,
21,
21,
42,
43,
44,
45,
46,
47,
48,
49,
50,
25,
51,
27,
28,
52,
53,
30,
54,
55,
56,
57,
58,
59,
32,
60,
61,
62,
63,
64
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 13,
bottom 14,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 16,
bottom 12,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 10,
bottom 17,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 15,
bottom 23,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 18,
bottom 24,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 18,
bottom 17,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 16,
bottom 25,
below 51,
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,
61,
62,
63,
64
},
conformers {
{
x {
{ 44455, 10, -4 },
{ 79896, 10, -4 },
{ 62237, 10, -4 },
{ 53631, 10, -4 },
{ 106195, 10, -4 },
{ 97361, 10, -4 },
{ 25033, 10, -4 },
{ 88498, 10, -4 },
{ 79775, 10, -4 },
{ 62455, 10, -4 },
{ 71115, 10, -4 },
{ 62455, 10, -4 },
{ 79775, 10, -4 },
{ 88875, 10, -4 },
{ 71115, 10, -4 },
{ 53515, 10, -4 },
{ 70954, 10, -4 },
{ 88956, 10, -4 },
{ 88435, 10, -4 },
{ 62455, 10, -4 },
{ 79935, 10, -4 },
{ 44455, 10, -4 },
{ 53515, 10, -4 },
{ 97477, 10, -4 },
{ 35814, 10, -4 },
{ 88537, 10, -4 },
{ 26663, 10, -4 },
{ 34807, 10, -4 },
{ 114796, 10, -4 },
{ 2, 10, 0 },
{ 9714, 10, -3 },
{ 97101, 10, -4 },
{ 78443, 10, -4 },
{ 6252, 10, -3 },
{ 81896, 10, -4 },
{ 85881, 10, -4 },
{ 94274, 10, -4 },
{ 6713, 10, -3 },
{ 751, 10, -2 },
{ 57561, 10, -4 },
{ 49579, 10, -4 },
{ 95056, 10, -4 },
{ 91091, 10, -4 },
{ 85335, 10, -4 },
{ 93805, 10, -4 },
{ 91535, 10, -4 },
{ 68655, 10, -4 },
{ 62455, 10, -4 },
{ 56255, 10, -4 },
{ 74548, 10, -4 },
{ 4449, 10, -3 },
{ 9068, 10, -3 },
{ 94639, 10, -4 },
{ 2535, 10, -3 },
{ 3943, 10, -3 },
{ 111635, 10, -4 },
{ 12013, 10, -3 },
{ 117958, 10, -4 },
{ 13832, 10, -4 },
{ 99282, 10, -4 },
{ 103241, 10, -4 },
{ 103301, 10, -4 },
{ 97077, 10, -4 },
{ 90901, 10, -4 }
},
y {
{ -27915, 10, -4 },
{ 12986, 10, -4 },
{ 2608, 10, -4 },
{ -43052, 10, -4 },
{ -12838, 10, -4 },
{ -27737, 10, -4 },
{ -399, 10, -4 },
{ 28019, 10, -4 },
{ -17707, 10, -4 },
{ -17707, 10, -4 },
{ -12707, 10, -4 },
{ -27707, 10, -4 },
{ -27707, 10, -4 },
{ -12638, 10, -4 },
{ -32707, 10, -4 },
{ -1236, 10, -3 },
{ -2292, 10, -4 },
{ -2222, 10, -4 },
{ -22707, 10, -4 },
{ -7707, 10, -4 },
{ 2986, 10, -4 },
{ -17498, 10, -4 },
{ -33053, 10, -4 },
{ -17738, 10, -4 },
{ -12465, 10, -4 },
{ 18019, 10, -4 },
{ -16497, 10, -4 },
{ -2516, 10, -4 },
{ -17938, 10, -4 },
{ -904, 10, -3 },
{ 33053, 10, -4 },
{ 43052, 10, -4 },
{ -84, 10, -2 },
{ -36206, 10, -4 },
{ -33533, 10, -4 },
{ -2663, 10, -3 },
{ -959, 10, -3 },
{ -37456, 10, -4 },
{ -37456, 10, -4 },
{ -7662, 10, -4 },
{ -757, 10, -3 },
{ -333, 10, -3 },
{ 3599, 10, -4 },
{ -28076, 10, -4 },
{ -25807, 10, -4 },
{ -17337, 10, -4 },
{ -7707, 10, -4 },
{ -1507, 10, -4 },
{ -7707, 10, -4 },
{ 6055, 10, -4 },
{ -11298, 10, -4 },
{ 12201, 10, -4 },
{ 1912, 10, -3 },
{ -22557, 10, -4 },
{ 1615, 10, -4 },
{ -23271, 10, -4 },
{ -211, 10, -2 },
{ -12605, 10, -4 },
{ -9664, 10, -4 },
{ 27235, 10, -4 },
{ 34153, 10, -4 },
{ 43076, 10, -4 },
{ 49252, 10, -4 },
{ 43029, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
11,
12,
14,
21,
22,
25,
25,
27
},
aid2 {
28,
30,
19,
20,
33,
34,
24,
2,
25,
27,
28,
30
}
}
}
}
}
},
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 { 752, 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 8
},
{
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 0
},
{
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 7
},
{
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 '00000371F0783C000000000000000000000000000001200000003460
80000000000000D18000001A00000000000F14A09803320C800004408802A8D288020208002420
000888014608C81C271604350EA21920A5E0110C2983CACEF0EF8000000000000000C000060000
200000000000000000'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 "methyl
(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(ethoxymethoxy)-2-(3-furyl)-6a,10b-dimethyl-4,
10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate"
},
{
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 "(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(ethoxymethoxy)-2-(3-furany
l)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzo
pyran-7-carboxylic acid methyl ester"
},
{
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 "methyl
(2S,4aR,6aR,7R,9S,10a
S,10bR)-9-(ethoxymethoxy)-2-(furan-3-yl)-6a,10b
-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-
benzo[f]isochromene-7-carboxylate"
},
{
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 "methyl
(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(ethoxymethoxy)-2-(furan-3-yl)-6a,10b-dimethyl
-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate"
},
{
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 "methyl
(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(ethoxymethoxy)-2-(furan-3-yl)-6a,10b-dimethyl
-4,10-bis(oxidanylidene)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7
-carboxylate"
},
{
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 "(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(ethoxymethoxy)-2-(3-furyl)
-4,10-diketo-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benz[f]isochromen
e-7-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H32O8/c1-5-29-13-31-17-10-16(21(26)28-4)23(2)8
-6-15-22(27)32-18(14-7-9-30-12-14)11-24(15,3)20(23)19(17)25/h7,9,12,15-18,20H,
5-6,8,10-11,13H2,1-4H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ICVTXAUKIHJDGV-WFOQEEKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "448.20971797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H32O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOCOC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOCO[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H
]2C1=O)C)C4=COC=C4)C)C(=O)OC"
},
{
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 { 101, 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 "448.20971797"
}
},
count {
heavy-atom 32,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}