PC-Compounds ::= {
{
id {
id cid 11732783
},
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,
65,
66,
67
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
19,
24,
21,
55,
24,
29,
26,
65,
27,
66,
28,
67,
8,
9,
10,
32,
11,
17,
33,
13,
15,
16,
34,
35,
12,
36,
37,
13,
22,
38,
18,
15,
16,
20,
39,
19,
40,
41,
42,
43,
44,
21,
23,
21,
45,
46,
47,
25,
48,
49,
50,
51,
26,
52,
30,
31,
27,
53,
28,
54,
29,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 17,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 22,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 20,
bottom 16,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 26,
bottom 3,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 27,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 28,
bottom 26,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 27,
bottom 29,
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,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 80518, 10, -4 },
{ 63198, 10, -4 },
{ 71858, 10, -4 },
{ 97839, 10, -4 },
{ 97839, 10, -4 },
{ 80518, 10, -4 },
{ 63037, 10, -4 },
{ 54266, 10, -4 },
{ 63198, 10, -4 },
{ 72018, 10, -4 },
{ 45809, 10, -4 },
{ 45943, 10, -4 },
{ 54538, 10, -4 },
{ 80958, 10, -4 },
{ 71858, 10, -4 },
{ 81038, 10, -4 },
{ 53946, 10, -4 },
{ 54538, 10, -4 },
{ 71858, 10, -4 },
{ 8956, 10, -3 },
{ 63198, 10, -4 },
{ 3732, 10, -3 },
{ 45877, 10, -4 },
{ 80518, 10, -4 },
{ 28623, 10, -4 },
{ 89179, 10, -4 },
{ 89179, 10, -4 },
{ 80518, 10, -4 },
{ 71858, 10, -4 },
{ 2, 10, 0 },
{ 28549, 10, -4 },
{ 62842, 10, -4 },
{ 48809, 10, -4 },
{ 68008, 10, -4 },
{ 75991, 10, -4 },
{ 39723, 10, -4 },
{ 43562, 10, -4 },
{ 40542, 10, -4 },
{ 86357, 10, -4 },
{ 83174, 10, -4 },
{ 87139, 10, -4 },
{ 4775, 10, -3 },
{ 53748, 10, -4 },
{ 60143, 10, -4 },
{ 92722, 10, -4 },
{ 94893, 10, -4 },
{ 86398, 10, -4 },
{ 37366, 10, -4 },
{ 48977, 10, -4 },
{ 40508, 10, -4 },
{ 42777, 10, -4 },
{ 85888, 10, -4 },
{ 94548, 10, -4 },
{ 89179, 10, -4 },
{ 57829, 10, -4 },
{ 75149, 10, -4 },
{ 69738, 10, -4 },
{ 65752, 10, -4 },
{ 2314, 10, -3 },
{ 14654, 10, -4 },
{ 1686, 10, -3 },
{ 22349, 10, -4 },
{ 28503, 10, -4 },
{ 34749, 10, -4 },
{ 103208, 10, -4 },
{ 97839, 10, -4 },
{ 75149, 10, -4 }
},
y {
{ 969, 10, -4 },
{ 10969, 10, -4 },
{ 15969, 10, -4 },
{ 10969, 10, -4 },
{ 30969, 10, -4 },
{ 40969, 10, -4 },
{ -29446, 10, -4 },
{ -34074, 10, -4 },
{ -19031, 10, -4 },
{ -34724, 10, -4 },
{ -28895, 10, -4 },
{ -18979, 10, -4 },
{ -14031, 10, -4 },
{ -191, 10, -2 },
{ -14031, 10, -4 },
{ -29516, 10, -4 },
{ -44069, 10, -4 },
{ -4031, 10, -4 },
{ -4031, 10, -4 },
{ -14, 10, -1 },
{ 969, 10, -4 },
{ -13915, 10, -4 },
{ 969, 10, -4 },
{ 10969, 10, -4 },
{ -18851, 10, -4 },
{ 15969, 10, -4 },
{ 25969, 10, -4 },
{ 30969, 10, -4 },
{ 25969, 10, -4 },
{ -13787, 10, -4 },
{ -2885, 10, -3 },
{ -37944, 10, -4 },
{ -37017, 10, -4 },
{ -39453, 10, -4 },
{ -39484, 10, -4 },
{ -27711, 10, -4 },
{ -34674, 10, -4 },
{ -22023, 10, -4 },
{ -22148, 10, -4 },
{ -35336, 10, -4 },
{ -28408, 10, -4 },
{ -4387, 10, -3 },
{ -50266, 10, -4 },
{ -44267, 10, -4 },
{ -19333, 10, -4 },
{ -10838, 10, -4 },
{ -8667, 10, -4 },
{ -7715, 10, -4 },
{ 6338, 10, -4 },
{ 4069, 10, -4 },
{ -4401, 10, -4 },
{ 7869, 10, -4 },
{ 19069, 10, -4 },
{ 32169, 10, -4 },
{ 14069, 10, -4 },
{ 34069, 10, -4 },
{ 31795, 10, -4 },
{ 24892, 10, -4 },
{ -8441, 10, -4 },
{ -10647, 10, -4 },
{ -19133, 10, -4 },
{ -28805, 10, -4 },
{ -3505, 10, -3 },
{ -28896, 10, -4 },
{ 14069, 10, -4 },
{ 37169, 10, -4 },
{ 44069, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
7,
8,
9,
9,
12,
13,
14,
15,
18,
19,
24,
26,
27,
28
},
aid2 {
32,
17,
13,
15,
22,
18,
20,
19,
21,
21,
1,
4,
5,
6
}
}
}
}
}
},
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 { 662, 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 6
},
{
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 4
},
{
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
C1000000000000C10000001A00000800000D14B09803020E800006008002204200000208002020
000088000488881D362286311AA27823A5C0110FB807C0E0F80EE000030000184000C000060000
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 "(2S,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl
-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]tetrahydr
opyran-3,4,5-triol"
},
{
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,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl
-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4
,5-triol"
},
{
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,3R,4S,5R)-2-[[(4R,6
S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylpro
p-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,
5-triol"
},
{
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,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl
-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4
,5-triol"
},
{
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,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-meth
ylprop-1-enyl)-2-oxidanyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,
4,5-triol"
},
{
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,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl
-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]tetrahydr
opyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H36O6/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16
)19(15)14(5)21(27)24(18)31-25-23(29)22(28)17(26)10-30-25/h8,12-13,15-17,22-23,
25-29H,6-7,9-10H2,1-5H3/t12-,13-,15-,16+,17+,22-,23+,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DBGVVIGAVAIWRU-GYGPFBJXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "432.25118886"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H36O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(CC(C3=C(C(=C(C1=C23)OC4C(C(C(CO4)O)O)O)O)C)C=C(C)
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 "C[C@H]1CC[C@@H]2[C@H](C[C@@H](C3=C(C(=C(C1=C23)O[C@H]4[C@@
H]([C@H]([C@@H](CO4)O)O)O)O)C)C=C(C)C)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 { 994, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.25118886"
}
},
count {
heavy-atom 31,
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
}
}
}