PC-Compounds ::= {
{
id {
id cid 6449888
},
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
43,
43
},
aid2 {
4,
5,
9,
59,
22,
81,
5,
6,
11,
7,
10,
8,
12,
13,
9,
44,
45,
9,
46,
47,
48,
49,
50,
51,
14,
52,
53,
54,
55,
56,
57,
58,
15,
60,
16,
17,
61,
62,
63,
18,
64,
19,
65,
26,
66,
21,
23,
27,
28,
22,
67,
68,
24,
69,
25,
31,
25,
70,
71,
29,
30,
32,
72,
73,
74,
75,
76,
77,
78,
79,
80,
82,
83,
84,
33,
34,
85,
35,
36,
86,
37,
38,
39,
87,
88,
89,
90,
40,
91,
41,
92,
42,
93,
42,
43,
94,
95,
96,
97
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 7,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 21,
bottom 24,
below 69,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop 4,
lbottom 52,
right 14,
rtop 60,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 16,
right 17,
rtop 64,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 65,
right 19,
rtop 66,
rbottom 26,
parity opposite,
type planar
},
planar {
left 26,
ltop 19,
lbottom 30,
right 32,
rtop 85,
rbottom 34,
parity opposite,
type planar
},
planar {
left 34,
ltop 32,
lbottom 86,
right 36,
rtop 87,
rbottom 39,
parity opposite,
type planar
},
planar {
left 35,
ltop 33,
lbottom 37,
right 38,
rtop 91,
rbottom 40,
parity opposite,
type planar
},
planar {
left 39,
ltop 36,
lbottom 92,
right 41,
rtop 43,
rbottom 42,
parity opposite,
type planar
},
planar {
left 40,
ltop 38,
lbottom 93,
right 42,
rtop 94,
rbottom 41,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
conformers {
{
x {
{ 54646, 10, -4 },
{ 2, 10, 0 },
{ 195981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 60981, 10, -4 },
{ 65981, 10, -4 },
{ 60981, 10, -4 },
{ 75981, 10, -4 },
{ 80981, 10, -4 },
{ 90981, 10, -4 },
{ 190981, 10, -4 },
{ 195981, 10, -4 },
{ 190981, 10, -4 },
{ 180981, 10, -4 },
{ 180981, 10, -4 },
{ 175981, 10, -4 },
{ 95981, 10, -4 },
{ 199641, 10, -4 },
{ 190981, 10, -4 },
{ 165981, 10, -4 },
{ 90981, 10, -4 },
{ 175981, 10, -4 },
{ 105981, 10, -4 },
{ 170981, 10, -4 },
{ 110981, 10, -4 },
{ 165981, 10, -4 },
{ 120981, 10, -4 },
{ 170981, 10, -4 },
{ 155981, 10, -4 },
{ 125981, 10, -4 },
{ 150981, 10, -4 },
{ 135981, 10, -4 },
{ 140981, 10, -4 },
{ 140981, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 2866, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 47881, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 2, 10, 0 },
{ 64081, 10, -4 },
{ 6635, 10, -3 },
{ 57881, 10, -4 },
{ 55611, 10, -4 },
{ 79081, 10, -4 },
{ 77881, 10, -4 },
{ 94081, 10, -4 },
{ 20073, 10, -3 },
{ 20073, 10, -3 },
{ 197181, 10, -4 },
{ 182057, 10, -4 },
{ 175155, 10, -4 },
{ 196541, 10, -4 },
{ 20501, 10, -3 },
{ 202741, 10, -4 },
{ 184781, 10, -4 },
{ 190981, 10, -4 },
{ 197181, 10, -4 },
{ 165981, 10, -4 },
{ 159781, 10, -4 },
{ 165981, 10, -4 },
{ 192881, 10, -4 },
{ 9635, 10, -3 },
{ 87881, 10, -4 },
{ 85611, 10, -4 },
{ 109081, 10, -4 },
{ 107881, 10, -4 },
{ 124081, 10, -4 },
{ 165611, 10, -4 },
{ 174081, 10, -4 },
{ 17635, 10, -3 },
{ 152881, 10, -4 },
{ 122881, 10, -4 },
{ 154081, 10, -4 },
{ 137881, 10, -4 },
{ 135611, 10, -4 },
{ 144081, 10, -4 },
{ 14635, 10, -3 }
},
y {
{ -57706, 10, -4 },
{ -67706, 10, -4 },
{ 68537, 10, -4 },
{ -52706, 10, -4 },
{ -62706, 10, -4 },
{ -47706, 10, -4 },
{ -67706, 10, -4 },
{ -52706, 10, -4 },
{ -62706, 10, -4 },
{ -72706, 10, -4 },
{ -44046, 10, -4 },
{ -42706, 10, -4 },
{ -37706, 10, -4 },
{ -44046, 10, -4 },
{ -35386, 10, -4 },
{ -26726, 10, -4 },
{ -35386, 10, -4 },
{ -26726, 10, -4 },
{ -26726, 10, -4 },
{ 42556, 10, -4 },
{ 51217, 10, -4 },
{ 59877, 10, -4 },
{ 42556, 10, -4 },
{ 59877, 10, -4 },
{ 51217, 10, -4 },
{ -18065, 10, -4 },
{ 37556, 10, -4 },
{ 32556, 10, -4 },
{ 51217, 10, -4 },
{ -9405, 10, -4 },
{ 33896, 10, -4 },
{ -18065, 10, -4 },
{ 25236, 10, -4 },
{ -9405, 10, -4 },
{ 16576, 10, -4 },
{ -9405, 10, -4 },
{ 7915, 10, -4 },
{ 16576, 10, -4 },
{ -745, 10, -4 },
{ 7915, 10, -4 },
{ -745, 10, -4 },
{ 7915, 10, -4 },
{ -9405, 10, -4 },
{ -72456, 10, -4 },
{ -72456, 10, -4 },
{ -4688, 10, -3 },
{ -53783, 10, -4 },
{ -68906, 10, -4 },
{ -72706, 10, -4 },
{ -78906, 10, -4 },
{ -72706, 10, -4 },
{ -38677, 10, -4 },
{ -37337, 10, -4 },
{ -39606, 10, -4 },
{ -48076, 10, -4 },
{ -37706, 10, -4 },
{ -31506, 10, -4 },
{ -37706, 10, -4 },
{ -73906, 10, -4 },
{ -49416, 10, -4 },
{ -23626, 10, -4 },
{ -21356, 10, -4 },
{ -29826, 10, -4 },
{ -40755, 10, -4 },
{ -21356, 10, -4 },
{ -32095, 10, -4 },
{ 47231, 10, -4 },
{ 55202, 10, -4 },
{ 59877, 10, -4 },
{ 65983, 10, -4 },
{ 61997, 10, -4 },
{ 32187, 10, -4 },
{ 34456, 10, -4 },
{ 42926, 10, -4 },
{ 32556, 10, -4 },
{ 26356, 10, -4 },
{ 32556, 10, -4 },
{ 57417, 10, -4 },
{ 51217, 10, -4 },
{ 45017, 10, -4 },
{ 73906, 10, -4 },
{ -6305, 10, -4 },
{ -4036, 10, -4 },
{ -12505, 10, -4 },
{ -23435, 10, -4 },
{ -4036, 10, -4 },
{ -14774, 10, -4 },
{ 4815, 10, -4 },
{ 2546, 10, -4 },
{ 11015, 10, -4 },
{ 21945, 10, -4 },
{ 4624, 10, -4 },
{ 2546, 10, -4 },
{ 13285, 10, -4 },
{ -12505, 10, -4 },
{ -14774, 10, -4 },
{ -6305, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
4,
5,
9,
22
},
aid2 {
11,
10,
2,
3
}
}
}
}
}
},
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 { 14, 10, 2 }
},
{
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 3
},
{
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 2
},
{
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 10
},
{
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 '00000371F07C30000000000000000000000012000000000000003040
00000480000000000000001A00000800000E54A08002020000000600C012204200080000002000
0008080000000808140200210002500005C00008A003C0E0F40F80000000000000004200061000
300000000000000000'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 "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydr
oxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,
11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydr
oxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11
,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-6-[(1E,3E,5<
I>E,7E,9E,11E,13E,15E)-18-[(4R)-
4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,
7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydr
oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11
,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E)
-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]oct
adeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydr
oxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,
11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(
41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(
40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-
23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OGHZCSINIMWCSB-GHIQLMQGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 101, 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 "582.40729558"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H54O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "582.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2
3C(CC(CC2(O3)C)O)(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 "CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=
C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)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 { 53, 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 "582.40729558"
}
},
count {
heavy-atom 43,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 8,
bond-chiral-def 8,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}