PC-Compounds ::= {
{
id {
id cid 11407876
},
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
},
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,
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
},
aid2 {
22,
23,
21,
26,
17,
23,
24,
29,
24,
28,
30,
26,
31,
11,
13,
14,
19,
11,
12,
16,
20,
17,
32,
15,
23,
33,
15,
34,
35,
18,
24,
36,
37,
38,
22,
39,
40,
21,
21,
41,
42,
43,
44,
45,
46,
47,
48,
49,
25,
50,
27,
28,
51,
52,
30,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
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
}
},
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 32,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 15,
bottom 23,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 18,
bottom 24,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 18,
bottom 17,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 16,
bottom 25,
below 50,
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
},
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 },
{ 7646, 10, -3 },
{ 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 },
{ 39079, 10, -4 },
{ 9068, 10, -3 },
{ 94639, 10, -4 },
{ 2535, 10, -3 },
{ 3943, 10, -3 },
{ 111635, 10, -4 },
{ 12013, 10, -3 },
{ 117958, 10, -4 },
{ 13832, 10, -4 },
{ 10026, 10, -3 },
{ 102497, 10, -4 },
{ 94019, 10, -4 }
},
y {
{ -22915, 10, -4 },
{ 17986, 10, -4 },
{ 7608, 10, -4 },
{ -38052, 10, -4 },
{ -7838, 10, -4 },
{ -22737, 10, -4 },
{ 4601, 10, -4 },
{ 33019, 10, -4 },
{ -12707, 10, -4 },
{ -12707, 10, -4 },
{ -7707, 10, -4 },
{ -22707, 10, -4 },
{ -22707, 10, -4 },
{ -7638, 10, -4 },
{ -27707, 10, -4 },
{ -736, 10, -3 },
{ 2708, 10, -4 },
{ 2778, 10, -4 },
{ -17707, 10, -4 },
{ -2707, 10, -4 },
{ 7986, 10, -4 },
{ -12498, 10, -4 },
{ -28053, 10, -4 },
{ -12738, 10, -4 },
{ -7465, 10, -4 },
{ 23019, 10, -4 },
{ -11497, 10, -4 },
{ 2484, 10, -4 },
{ -12938, 10, -4 },
{ -404, 10, -3 },
{ 38052, 10, -4 },
{ -4565, 10, -4 },
{ -31206, 10, -4 },
{ -28533, 10, -4 },
{ -2163, 10, -3 },
{ -459, 10, -3 },
{ -32456, 10, -4 },
{ -32456, 10, -4 },
{ -2662, 10, -4 },
{ -257, 10, -3 },
{ 167, 10, -3 },
{ 8598, 10, -4 },
{ -23076, 10, -4 },
{ -20807, 10, -4 },
{ -12337, 10, -4 },
{ -2707, 10, -4 },
{ 3493, 10, -4 },
{ -2707, 10, -4 },
{ 11055, 10, -4 },
{ -15588, 10, -4 },
{ 17201, 10, -4 },
{ 24119, 10, -4 },
{ -17557, 10, -4 },
{ 6615, 10, -4 },
{ -18271, 10, -4 },
{ -161, 10, -2 },
{ -7605, 10, -4 },
{ -4664, 10, -4 },
{ 32695, 10, -4 },
{ 41173, 10, -4 },
{ 4341, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wavy,
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,
17,
33,
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 { 737, 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 6
},
{
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 '00000371E0783C000000000000000000000000000001200000003460
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,10bR)-2-(3-furyl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-d
ioxo-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,10bR)-2-(3-furanyl)-9-(methoxymethoxy)-6
a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyra
n-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,10b
R)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10
-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen
e-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,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,1
0-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,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,1
0-bis(oxidanylidene)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-car
boxylate"
},
{
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,10bR)-2-(3-furyl)-4,10-diketo-9-(methoxy
methoxy)-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benz[f]isochromene-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/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13
)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7
,9-10,12H2,1-4H3/t14-,15-,16-,17-,19?,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KFVUSZPWUZBAPF-LKTZHPIXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "434.19406791"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H30O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)OCOC)C)C4=COC=C4"
},
{
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@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3(C1C(=O)[C@H](C[C@H]2C
(=O)OC)OCOC)C)C4=COC=C4"
},
{
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 "434.19406791"
}
},
count {
heavy-atom 31,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}