PC-Compounds ::= {
{
id {
id cid 54674888
},
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 49,
value 2
},
{
aid 50,
value 2
},
{
aid 53,
value 2
},
{
aid 54,
value 2
},
{
aid 55,
value 2
},
{
aid 56,
value 2
},
{
aid 57,
value 2
},
{
aid 58,
value 2
},
{
aid 59,
value 2
},
{
aid 60,
value 2
},
{
aid 62,
value 2
},
{
aid 63,
value 2
},
{
aid 64,
value 2
},
{
aid 66,
value 2
},
{
aid 67,
value 2
},
{
aid 68,
value 2
},
{
aid 69,
value 2
},
{
aid 70,
value 2
},
{
aid 71,
value 2
},
{
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 },
{ 109147, 10, -4 },
{ 11907, 10, -3 },
{ 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 },
{ 84109, 10, -4 },
{ 73711, 10, -4 },
{ 109809, 10, -4 },
{ 65051, 10, -4 },
{ 65051, 10, -4 },
{ 46516, 10, -4 },
{ 10907, 10, -3 },
{ 5429, 10, -3 },
{ 46683, 10, -4 },
{ 105271, 10, -4 },
{ 91654, 10, -4 },
{ 3712, 10, -3 },
{ 37204, 10, -4 },
{ 38881, 10, -4 },
{ 5155, 10, -3 },
{ 28602, 10, -4 },
{ 117846, 10, -4 },
{ 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 },
{ 115191, 10, -4 },
{ 112889, 10, -4 },
{ 60918, 10, -4 },
{ 68901, 10, -4 },
{ 85186, 10, -4 },
{ 89934, 10, -4 },
{ 78002, 10, -4 },
{ 116009, 10, -4 },
{ 112889, 10, -4 },
{ 61065, 10, -4 },
{ 68151, 10, -4 },
{ 61951, 10, -4 },
{ 59682, 10, -4 },
{ 53261, 10, -4 },
{ 48481, 10, -4 },
{ 60404, 10, -4 },
{ 46802, 10, -4 },
{ 108309, 10, -4 },
{ 101231, 10, -4 },
{ 110676, 10, -4 },
{ 86249, 10, -4 },
{ 94692, 10, -4 },
{ 86951, 10, -4 },
{ 34147, 10, -4 },
{ 34877, 10, -4 },
{ 42885, 10, -4 },
{ 5467, 10, -3 },
{ 56907, 10, -4 },
{ 4847, 10, -3 },
{ 123239, 10, -4 },
{ 114787, 10, -4 },
{ 120904, 10, -4 }
},
y {
{ 19559, 10, -4 },
{ -10165, 10, -4 },
{ -89, 10, -4 },
{ -25964, 10, -4 },
{ 52, 10, -4 },
{ -5441, 10, -4 },
{ -10441, 10, -4 },
{ 4559, 10, -4 },
{ 9906, 10, -4 },
{ 4767, 10, -4 },
{ -10787, 10, -4 },
{ -5441, 10, -4 },
{ -5649, 10, -4 },
{ -10509, 10, -4 },
{ -20856, 10, -4 },
{ 20753, 10, -4 },
{ -20925, 10, -4 },
{ 1012, 10, -3 },
{ 26322, 10, -4 },
{ -26133, 10, -4 },
{ -15289, 10, -4 },
{ 9559, 10, -4 },
{ 2097, 10, -3 },
{ -15441, 10, -4 },
{ 4559, 10, -4 },
{ -26422, 10, -4 },
{ -166, 10, -4 },
{ -648, 10, -4 },
{ -4868, 10, -4 },
{ 3504, 10, -3 },
{ 31222, 10, -4 },
{ -20997, 10, -4 },
{ -10148, 10, -4 },
{ -3288, 10, -3 },
{ -35063, 10, -4 },
{ -5048, 10, -4 },
{ -15098, 10, -4 },
{ 13059, 10, -4 },
{ 14269, 10, -4 },
{ -15485, 10, -4 },
{ -15578, 10, -4 },
{ -11486, 10, -4 },
{ -4588, 10, -4 },
{ -2666, 10, -3 },
{ -19701, 10, -4 },
{ 2654, 10, -3 },
{ 19551, 10, -4 },
{ -29425, 10, -4 },
{ 13199, 10, -4 },
{ 4739, 10, -4 },
{ -30893, 10, -4 },
{ -30862, 10, -4 },
{ -21394, 10, -4 },
{ -17409, 10, -4 },
{ -16366, 10, -4 },
{ 20994, 10, -4 },
{ 26351, 10, -4 },
{ -2019, 10, -3 },
{ -2081, 10, -3 },
{ -10071, 10, -4 },
{ 7659, 10, -4 },
{ 5466, 10, -4 },
{ 1517, 10, -4 },
{ 381, 10, -4 },
{ 133, 10, -3 },
{ 40444, 10, -4 },
{ 39743, 10, -4 },
{ 32002, 10, -4 },
{ 34259, 10, -4 },
{ 36626, 10, -4 },
{ 27182, 10, -4 },
{ -36883, 10, -4 },
{ -28145, 10, -4 },
{ -37614, 10, -4 },
{ -40421, 10, -4 },
{ -31943, 10, -4 },
{ -40444, 10, -4 },
{ -18157, 10, -4 },
{ -20492, 10, -4 },
{ -9705, 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-3,3,4,4-tetradeuterio-10,14-dioxo-2
,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,5,6,7,8,8a,14a,14b-octahydropic
ene-4a-carboxylate"
},
{
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-3,3,4,4-tetradeu
terio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,5,6,7,8,8a,1
4a,14b-octahydropicene-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-3,3,4,4-tetrade
uterio-10,14-dioxo-2,2,6a,6b,9,9,12a-heptakis(trideuterio
methyl)-1,5,6,7,8,8a,14a,14b-octahydropicene-4a-ca
rboxylate"
},
{
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-3,3,4,4-tetradeuterio-10,14-dioxo-2
,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,5,6,7,8,8a,14a,14b-octahydropic
ene-4a-carboxylate"
},
{
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-3,3,4,4-tetradeuterio-10,14-bis(oxi
danylidene)-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,5,6,7,8,8a,14a,14b
-octahydropicene-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-3,3,4,4-tetradeu
terio-10,14-diketo-2,2,6a,6b,9,9,12a-heptakis(trideuteriomethyl)-1,5,6,7,8,8a,
14a,14b-octahydropicene-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/i1D3,2D3,
3D3,4D3,5D3,6D3,7D3,8D3,11D2,13D2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WPTTVJLTNAWYAO-OKKDPWFLSA-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 "533.49495774"
},
{
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 "533.9"
},
{
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]C1([C@@]2(CC[C@@]3([C@@H]([C@@H]2CC(C1([2H])[2H])(C([2
H])([2H])[2H])C([2H])([2H])[2H])C(=O)C=C4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C([
2H])([2H])[2H])C([2H])([2H])[2H])C#N)C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H
])([2H])[2H])C(=O)OC([2H])([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 "533.49495774"
}
},
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 28,
covalent-unit 1,
tautomers -1
}
}
}