PC-Compounds ::= {
{
id {
id cid 54675202
},
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
},
element {
o,
o,
o,
o,
n,
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
},
isotope {
{
aid 72,
value 2
},
{
aid 73,
value 2
},
{
aid 74,
value 2
},
{
aid 75,
value 2
},
{
aid 76,
value 2
},
{
aid 77,
value 2
},
{
aid 78,
value 2
},
{
aid 79,
value 2
},
{
aid 80,
value 2
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24,
25,
26,
26,
26,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
34,
34,
34,
35,
35,
35,
37,
37,
37
},
aid2 {
22,
27,
37,
27,
32,
36,
7,
8,
11,
21,
12,
15,
24,
9,
22,
38,
10,
16,
39,
13,
18,
27,
13,
40,
41,
14,
25,
42,
43,
17,
28,
29,
20,
44,
45,
19,
46,
47,
20,
26,
48,
23,
49,
50,
23,
30,
31,
51,
52,
53,
54,
55,
25,
56,
57,
58,
59,
60,
61,
32,
34,
35,
62,
63,
64,
33,
65,
66,
67,
68,
69,
70,
71,
33,
36,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
order {
double,
single,
single,
double,
double,
triple,
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,
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
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 11,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 15,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 9,
bottom 22,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 13,
bottom 18,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 17,
bottom 28,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 14,
top 20,
bottom 26,
below 48,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 73711, 10, -4 },
{ 117692, 10, -4 },
{ 109147, 10, -4 },
{ 28441, 10, -4 },
{ 2, 10, 0 },
{ 82372, 10, -4 },
{ 73711, 10, -4 },
{ 82372, 10, -4 },
{ 91311, 10, -4 },
{ 100372, 10, -4 },
{ 91311, 10, -4 },
{ 65051, 10, -4 },
{ 100372, 10, -4 },
{ 55951, 10, -4 },
{ 73872, 10, -4 },
{ 9106, 10, -3 },
{ 55871, 10, -4 },
{ 109809, 10, -4 },
{ 100372, 10, -4 },
{ 64891, 10, -4 },
{ 85793, 10, -4 },
{ 73711, 10, -4 },
{ 109809, 10, -4 },
{ 80139, 10, -4 },
{ 65051, 10, -4 },
{ 46516, 10, -4 },
{ 10907, 10, -3 },
{ 56028, 10, -4 },
{ 46683, 10, -4 },
{ 105271, 10, -4 },
{ 95272, 10, -4 },
{ 3712, 10, -3 },
{ 37204, 10, -4 },
{ 38881, 10, -4 },
{ 5155, 10, -3 },
{ 28602, 10, -4 },
{ 12639, 10, -3 },
{ 82306, 10, -4 },
{ 98606, 10, -4 },
{ 87265, 10, -4 },
{ 95247, 10, -4 },
{ 102462, 10, -4 },
{ 10648, 10, -3 },
{ 76052, 10, -4 },
{ 79963, 10, -4 },
{ 88835, 10, -4 },
{ 84978, 10, -4 },
{ 55903, 10, -4 },
{ 1119, 10, -2 },
{ 115918, 10, -4 },
{ 60918, 10, -4 },
{ 68901, 10, -4 },
{ 79967, 10, -4 },
{ 87914, 10, -4 },
{ 91618, 10, -4 },
{ 115918, 10, -4 },
{ 1119, 10, -2 },
{ 7539, 10, -3 },
{ 84124, 10, -4 },
{ 84889, 10, -4 },
{ 59682, 10, -4 },
{ 62228, 10, -4 },
{ 56076, 10, -4 },
{ 49828, 10, -4 },
{ 46802, 10, -4 },
{ 110676, 10, -4 },
{ 108309, 10, -4 },
{ 99866, 10, -4 },
{ 100605, 10, -4 },
{ 9211, 10, -3 },
{ 89939, 10, -4 },
{ 34147, 10, -4 },
{ 34877, 10, -4 },
{ 42885, 10, -4 },
{ 5467, 10, -3 },
{ 56907, 10, -4 },
{ 4847, 10, -3 },
{ 131783, 10, -4 },
{ 129449, 10, -4 },
{ 123332, 10, -4 }
},
y {
{ 22262, 10, -4 },
{ 7603, 10, -4 },
{ -7463, 10, -4 },
{ -23262, 10, -4 },
{ 2754, 10, -4 },
{ -2738, 10, -4 },
{ -7738, 10, -4 },
{ 7262, 10, -4 },
{ 12608, 10, -4 },
{ 747, 10, -3 },
{ -8085, 10, -4 },
{ -2738, 10, -4 },
{ -2946, 10, -4 },
{ -7807, 10, -4 },
{ -18153, 10, -4 },
{ 23455, 10, -4 },
{ -18223, 10, -4 },
{ 12822, 10, -4 },
{ 29024, 10, -4 },
{ -23431, 10, -4 },
{ -12135, 10, -4 },
{ 12262, 10, -4 },
{ 23672, 10, -4 },
{ -15399, 10, -4 },
{ 7262, 10, -4 },
{ -2372, 10, -3 },
{ 2537, 10, -4 },
{ 2193, 10, -4 },
{ -2166, 10, -4 },
{ 37742, 10, -4 },
{ 37626, 10, -4 },
{ -18295, 10, -4 },
{ -7445, 10, -4 },
{ -30177, 10, -4 },
{ -32361, 10, -4 },
{ -2346, 10, -4 },
{ 267, 10, -3 },
{ 15761, 10, -4 },
{ 16971, 10, -4 },
{ -12783, 10, -4 },
{ -12875, 10, -4 },
{ -8783, 10, -4 },
{ -1886, 10, -4 },
{ -23957, 10, -4 },
{ -16998, 10, -4 },
{ 29242, 10, -4 },
{ 22253, 10, -4 },
{ -26723, 10, -4 },
{ 6985, 10, -4 },
{ 13883, 10, -4 },
{ -28191, 10, -4 },
{ -2816, 10, -3 },
{ -14256, 10, -4 },
{ -17961, 10, -4 },
{ -10014, 10, -4 },
{ 22611, 10, -4 },
{ 29509, 10, -4 },
{ -19384, 10, -4 },
{ -20148, 10, -4 },
{ -11414, 10, -4 },
{ 10362, 10, -4 },
{ 2145, 10, -4 },
{ 8393, 10, -4 },
{ 2241, 10, -4 },
{ 4033, 10, -4 },
{ 34704, 10, -4 },
{ 43147, 10, -4 },
{ 4078, 10, -3 },
{ 40788, 10, -4 },
{ 4296, 10, -3 },
{ 34464, 10, -4 },
{ -34181, 10, -4 },
{ -25443, 10, -4 },
{ -34912, 10, -4 },
{ -37718, 10, -4 },
{ -2924, 10, -3 },
{ -37742, 10, -4 },
{ -388, 10, -4 },
{ 8063, 10, -4 },
{ -2723, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
6,
7,
8,
9,
10,
14,
17
},
aid2 {
21,
24,
38,
39,
27,
28,
48
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 121, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07E38000000000000000000000000000000000000003060
C1020000000000C00000001E00000000000F048180020208000004009806A0D208002000002000
0000080100004800801200000000000004800008018B88CEF0AF80000000000000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "trideuteriomethyl
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dio
xo-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carb
oxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pe
ntamethyl-10,14-dioxo-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-deca
hydropicene-4a-carboxylic acid trideuteriomethyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "trideuteriomethyl
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6
b,12a-pentamethyl-10,14-dioxo-9,9-bis(trideuteriomethyl)-1,3,4,5
,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "trideuteriomethyl
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dio
xo-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carb
oxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "trideuteriomethyl
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-bis
(oxidanylidene)-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydrop
icene-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-diketo-2,2
,6a,6b,12a-pentamethyl-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-dec
ahydropicene-4a-carboxylic acid trideuteriomethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)
24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6
/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1/i3D3,4D3,
8D3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WPTTVJLTNAWYAO-UOAOVUEWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 67, 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 "514.37569957"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H43NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "514.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#
N)C)C)C)C(=O)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2H]C([2H])([2H])C1([C@@H]2CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(C
C[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC([2H])([2H])[2H])C)[C@]2(C=C(C1=O)C#N)C)C)C([
2H])([2H])[2H]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 842, 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 "514.37569957"
}
},
count {
heavy-atom 37,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 9,
covalent-unit 1,
tautomers -1
}
}
}