PC-Compounds ::= {
{
id {
id cid 9549169
},
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
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
29
},
aid2 {
12,
23,
10,
52,
13,
27,
14,
53,
15,
54,
19,
27,
9,
10,
14,
18,
11,
13,
30,
12,
19,
16,
20,
21,
15,
22,
15,
31,
17,
32,
33,
17,
34,
35,
36,
37,
38,
39,
40,
24,
41,
42,
43,
44,
45,
46,
47,
48,
49,
24,
25,
26,
50,
51,
55,
56,
57,
28,
58,
29,
59,
60,
61,
62,
63
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 14,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 9,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 17,
bottom 8,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 13,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 24,
bottom 25,
below 26,
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
},
conformers {
{
x {
{ 44094, 10, -4 },
{ 49613, 10, -4 },
{ 79014, 10, -4 },
{ 52816, 10, -4 },
{ 61694, 10, -4 },
{ 35492, 10, -4 },
{ 70354, 10, -4 },
{ 61694, 10, -4 },
{ 70354, 10, -4 },
{ 53033, 10, -4 },
{ 79454, 10, -4 },
{ 53033, 10, -4 },
{ 70354, 10, -4 },
{ 61533, 10, -4 },
{ 61694, 10, -4 },
{ 79534, 10, -4 },
{ 70513, 10, -4 },
{ 55266, 10, -4 },
{ 44094, 10, -4 },
{ 89453, 10, -4 },
{ 84353, 10, -4 },
{ 53033, 10, -4 },
{ 35033, 10, -4 },
{ 35033, 10, -4 },
{ 30067, 10, -4 },
{ 25033, 10, -4 },
{ 79014, 10, -4 },
{ 2, 10, 0 },
{ 87674, 10, -4 },
{ 77682, 10, -4 },
{ 75723, 10, -4 },
{ 61473, 10, -4 },
{ 67063, 10, -4 },
{ 85634, 10, -4 },
{ 8167, 10, -3 },
{ 74486, 10, -4 },
{ 66504, 10, -4 },
{ 60015, 10, -4 },
{ 5128, 10, -3 },
{ 50516, 10, -4 },
{ 89382, 10, -4 },
{ 95653, 10, -4 },
{ 89525, 10, -4 },
{ 78949, 10, -4 },
{ 87391, 10, -4 },
{ 89758, 10, -4 },
{ 46833, 10, -4 },
{ 53033, 10, -4 },
{ 59233, 10, -4 },
{ 32943, 10, -4 },
{ 28925, 10, -4 },
{ 44864, 10, -4 },
{ 52744, 10, -4 },
{ 56324, 10, -4 },
{ 24685, 10, -4 },
{ 26987, 10, -4 },
{ 35448, 10, -4 },
{ 21954, 10, -4 },
{ 23079, 10, -4 },
{ 138, 10, -2 },
{ 84574, 10, -4 },
{ 93044, 10, -4 },
{ 90774, 10, -4 }
},
y {
{ -13604, 10, -4 },
{ 1114, 10, -3 },
{ -13257, 10, -4 },
{ 22058, 10, -4 },
{ -23257, 10, -4 },
{ 12189, 10, -4 },
{ -28257, 10, -4 },
{ 6743, 10, -4 },
{ 1743, 10, -4 },
{ 1743, 10, -4 },
{ 6811, 10, -4 },
{ -8257, 10, -4 },
{ -8257, 10, -4 },
{ 17158, 10, -4 },
{ -13257, 10, -4 },
{ 17227, 10, -4 },
{ 22436, 10, -4 },
{ 14403, 10, -4 },
{ 709, 10, -3 },
{ 6696, 10, -4 },
{ -1906, 10, -4 },
{ -18257, 10, -4 },
{ -8465, 10, -4 },
{ 1951, 10, -4 },
{ -17145, 10, -4 },
{ -8504, 10, -4 },
{ -23257, 10, -4 },
{ 137, 10, -4 },
{ -28257, 10, -4 },
{ -2564, 10, -4 },
{ -5157, 10, -4 },
{ 23358, 10, -4 },
{ -16357, 10, -4 },
{ 16119, 10, -4 },
{ 23048, 10, -4 },
{ 27195, 10, -4 },
{ 27164, 10, -4 },
{ 18389, 10, -4 },
{ 19153, 10, -4 },
{ 10418, 10, -4 },
{ 496, 10, -4 },
{ 6624, 10, -4 },
{ 12895, 10, -4 },
{ -4944, 10, -4 },
{ -7311, 10, -4 },
{ 1132, 10, -4 },
{ -18257, 10, -4 },
{ -24457, 10, -4 },
{ -18257, 10, -4 },
{ 7788, 10, -4 },
{ 89, 10, -3 },
{ 15125, 10, -4 },
{ 28257, 10, -4 },
{ -26357, 10, -4 },
{ -14065, 10, -4 },
{ -22526, 10, -4 },
{ -20224, 10, -4 },
{ -13885, 10, -4 },
{ 5518, 10, -4 },
{ 113, 10, -4 },
{ -33626, 10, -4 },
{ -31357, 10, -4 },
{ -22888, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
8,
9,
10,
12,
13,
14,
15,
23
},
aid2 {
18,
30,
2,
22,
3,
4,
5,
25
}
}
}
}
}
},
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 { 747, 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 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 3
},
{
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 '00000371F07838000000000000000000000000000000000000003460
80000000000000D00000001A00000800000F54A080020208000006008800A0D208020000002000
0008000140000801141600200002400005A000032001CAECFCCF8000000000000000C200061000
308000000000000000'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 "[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-3,4a
,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-
6-yl] acetate"
},
{
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 "acetic acid
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-
pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f][1]benzopyran-6-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 "[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10<
I>b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,
8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate"
},
{
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 "[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihy
droxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chrome
n-6-yl] acetate"
},
{
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 "[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-p
entamethyl-5,10,10b-tris(oxidanyl)-1-oxidanylidene-5,6,6a,8,9,10-hexahydro-2H-
benzo[f]chromen-6-yl] ethanoate"
},
{
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 "acetic acid
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5,10,10b-trihydroxy-1-keto-3,4a,7,7,10a-pen
tamethyl-3-vinyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-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/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10
-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2
,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CLOQVZCSBYBUPB-KGGHGJDLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 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 "410.23045342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H34O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1C2C(CCC(C2(C3(C(=O)CC(OC3(C1O)C)(C)C=C)O)C)O)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O)([C@]3(C(=O)C[C@
](O[C@@]3([C@H]1O)C)(C)C=C)O)C"
},
{
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 { 113, 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 "410.23045342"
}
},
count {
heavy-atom 29,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}