PC-Compounds ::= {
{
id {
id cid 11440685
},
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
},
element {
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,
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,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
24,
24,
25,
25,
26,
27,
27,
27,
28
},
aid2 {
21,
22,
16,
20,
48,
22,
23,
27,
23,
26,
28,
10,
12,
13,
18,
10,
11,
15,
19,
16,
29,
14,
22,
30,
14,
31,
32,
17,
23,
33,
34,
35,
21,
36,
37,
20,
20,
38,
39,
40,
41,
42,
43,
44,
45,
46,
24,
47,
25,
26,
28,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 10,
top 12,
bottom 13,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 10,
top 15,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 14,
bottom 22,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 17,
bottom 23,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 17,
bottom 16,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 15,
bottom 24,
below 47,
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
},
conformers {
{
x {
{ 44455, 10, -4 },
{ 62237, 10, -4 },
{ 79896, 10, -4 },
{ 53631, 10, -4 },
{ 106195, 10, -4 },
{ 97361, 10, -4 },
{ 25033, 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 },
{ 26663, 10, -4 },
{ 34807, 10, -4 },
{ 114796, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 39079, 10, -4 },
{ 85254, 10, -4 },
{ 2535, 10, -3 },
{ 3943, 10, -3 },
{ 111635, 10, -4 },
{ 12013, 10, -3 },
{ 117958, 10, -4 },
{ 13832, 10, -4 }
},
y {
{ -14442, 10, -4 },
{ 16081, 10, -4 },
{ 26459, 10, -4 },
{ -2958, 10, -3 },
{ 635, 10, -4 },
{ -14264, 10, -4 },
{ 13074, 10, -4 },
{ -4234, 10, -4 },
{ -4234, 10, -4 },
{ 766, 10, -4 },
{ -14234, 10, -4 },
{ -14234, 10, -4 },
{ 835, 10, -4 },
{ -19234, 10, -4 },
{ 1113, 10, -4 },
{ 11181, 10, -4 },
{ 11251, 10, -4 },
{ -9234, 10, -4 },
{ 5766, 10, -4 },
{ 16459, 10, -4 },
{ -4025, 10, -4 },
{ -1958, 10, -3 },
{ -4265, 10, -4 },
{ 1008, 10, -4 },
{ -3024, 10, -4 },
{ 10957, 10, -4 },
{ -4465, 10, -4 },
{ 4433, 10, -4 },
{ 5073, 10, -4 },
{ -22733, 10, -4 },
{ -2006, 10, -3 },
{ -13157, 10, -4 },
{ 3883, 10, -4 },
{ -23983, 10, -4 },
{ -23983, 10, -4 },
{ 5811, 10, -4 },
{ 5903, 10, -4 },
{ 10143, 10, -4 },
{ 17071, 10, -4 },
{ -14603, 10, -4 },
{ -12334, 10, -4 },
{ -3864, 10, -4 },
{ 5766, 10, -4 },
{ 11966, 10, -4 },
{ 5766, 10, -4 },
{ 19528, 10, -4 },
{ -7115, 10, -4 },
{ 2958, 10, -3 },
{ -9084, 10, -4 },
{ 15088, 10, -4 },
{ -9798, 10, -4 },
{ -7627, 10, -4 },
{ 868, 10, -4 },
{ 3809, 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,
8,
9,
10,
11,
13,
20,
21,
24,
24,
25
},
aid2 {
26,
28,
18,
19,
29,
30,
23,
3,
24,
25,
26,
28
}
}
}
}
}
},
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 { 69, 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 7
},
{
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 1
},
{
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 '00000371E07838000000000000000000000000000001200000003460
80000000000000D18000001A00000800000F14A09802320C800006408802A8D288020208002420
000888014608C80C371604350A825920A5E011082983CACEF0EF8000000000000000C000060000
200000000000000000'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 "methyl
(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-hydroxy-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 "2021.10.14"
},
value sval "(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furanyl)-9-hydroxy-6a,10
b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyran-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 "2021.10.14"
},
value sval "methyl
(2S,4aR,6aR,7R,9S,10a
S,10bR)-2-(furan-3-yl)-9-hydroxy-6a,10b-dim
ethyl-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 "2021.10.14"
},
value sval "methyl
(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4,10-di
oxo-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 "2021.10.14"
},
value sval "methyl
(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-oxidanyl-4,10-b
is(oxidanylidene)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carbox
ylate"
},
{
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,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-hydroxy-4,10-di
keto-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benz[f]isochromene-7-carb
oxylic acid methyl 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/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11
)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2
,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BLTMVAIOAAGYAR-CEFSSPBYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.16785316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4"
},
{
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@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@
H]2C(=O)OC)O)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 "2021.10.14"
},
value fval { 103, 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 "390.16785316"
}
},
count {
heavy-atom 28,
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 10
}
}
}