PC-Compounds ::= {
{
id {
id cid 5283756
},
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,
68,
69,
70,
71,
72,
73,
74,
75
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31
},
aid2 {
20,
58,
22,
69,
28,
74,
29,
75,
6,
7,
10,
13,
8,
11,
32,
9,
12,
33,
9,
34,
35,
36,
37,
14,
38,
39,
16,
17,
40,
15,
18,
41,
42,
43,
15,
44,
45,
46,
47,
19,
48,
49,
50,
51,
52,
21,
53,
20,
54,
55,
22,
56,
23,
57,
25,
26,
24,
27,
28,
59,
60,
61,
62,
63,
64,
65,
66,
29,
31,
30,
67,
30,
68,
70,
71,
72,
73
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 7,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 8,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 16,
bottom 17,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 19,
bottom 22,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 30,
bottom 24,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 30,
bottom 27,
below 68,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 15,
right 18,
rtop 53,
rbottom 21,
parity opposite,
type planar
},
planar {
left 21,
ltop 18,
lbottom 57,
right 23,
rtop 27,
rbottom 24,
parity opposite,
type planar
}
},
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,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 96565, 10, -4 },
{ 961, 10, -2 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 60531, 10, -4 },
{ 45981, 10, -4 },
{ 80102, 10, -4 },
{ 89887, 10, -4 },
{ 3732, 10, -3 },
{ 92993, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 102498, 10, -4 },
{ 83488, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 725, 10, -2 },
{ 5554, 10, -3 },
{ 74548, 10, -4 },
{ 74548, 10, -4 },
{ 61593, 10, -4 },
{ 69477, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 61143, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 77201, 10, -4 },
{ 83133, 10, -4 },
{ 65146, 10, -4 },
{ 56391, 10, -4 },
{ 55917, 10, -4 },
{ 5135, 10, -3 },
{ 79896, 10, -4 },
{ 73963, 10, -4 },
{ 8796, 10, -3 },
{ 31951, 10, -4 },
{ 102632, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 100572, 10, -4 },
{ 108392, 10, -4 },
{ 104425, 10, -4 },
{ 85414, 10, -4 },
{ 77595, 10, -4 },
{ 81562, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 102167, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 }
},
y {
{ 28604, 10, -4 },
{ 55057, 10, -4 },
{ -50136, 10, -4 },
{ -50136, 10, -4 },
{ 9864, 10, -4 },
{ 12912, 10, -4 },
{ -136, 10, -4 },
{ 4864, 10, -4 },
{ -3183, 10, -4 },
{ 14864, 10, -4 },
{ 22417, 10, -4 },
{ -5136, 10, -4 },
{ 19864, 10, -4 },
{ 9864, 10, -4 },
{ -136, 10, -4 },
{ 24479, 10, -4 },
{ 2986, 10, -3 },
{ -15136, 10, -4 },
{ 33984, 10, -4 },
{ 36047, 10, -4 },
{ -20136, 10, -4 },
{ 45552, 10, -4 },
{ -30136, 10, -4 },
{ -35136, 10, -4 },
{ 42445, 10, -4 },
{ 48658, 10, -4 },
{ -35136, 10, -4 },
{ -45136, 10, -4 },
{ -45136, 10, -4 },
{ -50136, 10, -4 },
{ -30136, 10, -4 },
{ 14231, 10, -4 },
{ -8588, 10, -4 },
{ 717, 10, -4 },
{ 9012, 10, -4 },
{ -8852, 10, -4 },
{ -6275, 10, -4 },
{ 19614, 10, -4 },
{ 19614, 10, -4 },
{ 21138, 10, -4 },
{ 19864, 10, -4 },
{ 26064, 10, -4 },
{ 19864, 10, -4 },
{ 15691, 10, -4 },
{ 8788, 10, -4 },
{ 941, 10, -4 },
{ -5962, 10, -4 },
{ 18283, 10, -4 },
{ 23606, 10, -4 },
{ 34001, 10, -4 },
{ 34475, 10, -4 },
{ 25719, 10, -4 },
{ -18236, 10, -4 },
{ 40181, 10, -4 },
{ 34858, 10, -4 },
{ 30153, 10, -4 },
{ -17036, 10, -4 },
{ 29882, 10, -4 },
{ -29309, 10, -4 },
{ -36212, 10, -4 },
{ 36552, 10, -4 },
{ 40519, 10, -4 },
{ 48338, 10, -4 },
{ 54552, 10, -4 },
{ 50584, 10, -4 },
{ 42765, 10, -4 },
{ -51335, 10, -4 },
{ -51335, 10, -4 },
{ 56335, 10, -4 },
{ -54885, 10, -4 },
{ -54885, 10, -4 },
{ -33236, 10, -4 },
{ -23936, 10, -4 },
{ -56335, 10, -4 },
{ -56335, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
5,
6,
7,
11,
20,
28,
29
},
aid2 {
13,
32,
33,
17,
1,
3,
4
}
}
}
}
}
},
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 { 721, 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 4
},
{
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 4
},
{
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 '00000371F07838000000000000000000000000000001800000003060
00000000000060000000001A00000800000F54A080020200000002008002204200000000002000
0000080000000809140200010000400005C00009900380E0F40F80000000000000000000001000
200001000008000000'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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4S)-4,5-dihydrox
y-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethy
lidene]-4-methylene-cyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dihydrox
y-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]eth
ylidene]-4-methylenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dihydroxy
-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H
-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dihydrox
y-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]eth
ylidene]-4-methylidenecyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R,5S)-6-
methyl-5,6-bis(oxidanyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene
]ethylidene]-4-methylidene-cyclohexane-1,3-diol"
},
{
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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4S)-4,5-dihydrox
y-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethy
lidene]-4-methylene-cyclohexane-1,3-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-1
9(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,
6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WFZKUWGUJVKMHC-NABJBPAWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "432.32395988"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H44O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C"
},
{
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@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C
\C=C/3\C[C@H](C[C@@H](C3=C)O)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 "2021.05.07"
},
value fval { 809, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.32395988"
}
},
count {
heavy-atom 31,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}