PC-Compounds ::= {
{
id {
id cid 54675201
},
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 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
}
}
},
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 {
{ 53309, 10, -4 },
{ 44014, 10, -4 },
{ 61334, 10, -4 },
{ 115369, 10, -4 },
{ 97059, 10, -4 },
{ 7063, 10, -3 },
{ 7929, 10, -3 },
{ 6197, 10, -3 },
{ 5287, 10, -3 },
{ 52789, 10, -4 },
{ 7079, 10, -3 },
{ 7929, 10, -3 },
{ 6181, 10, -3 },
{ 8823, 10, -3 },
{ 8823, 10, -3 },
{ 43601, 10, -4 },
{ 9729, 10, -3 },
{ 43435, 10, -4 },
{ 34122, 10, -4 },
{ 9729, 10, -3 },
{ 77058, 10, -4 },
{ 6197, 10, -3 },
{ 34039, 10, -4 },
{ 82711, 10, -4 },
{ 7063, 10, -3 },
{ 106728, 10, -4 },
{ 52712, 10, -4 },
{ 79531, 10, -4 },
{ 87979, 10, -4 },
{ 25405, 10, -4 },
{ 29223, 10, -4 },
{ 106728, 10, -4 },
{ 9729, 10, -3 },
{ 116138, 10, -4 },
{ 111695, 10, -4 },
{ 97174, 10, -4 },
{ 43936, 10, -4 },
{ 69331, 10, -4 },
{ 53033, 10, -4 },
{ 72971, 10, -4 },
{ 76882, 10, -4 },
{ 57837, 10, -4 },
{ 6582, 10, -3 },
{ 84184, 10, -4 },
{ 92166, 10, -4 },
{ 47683, 10, -4 },
{ 39702, 10, -4 },
{ 104635, 10, -4 },
{ 39462, 10, -4 },
{ 47445, 10, -4 },
{ 99381, 10, -4 },
{ 103399, 10, -4 },
{ 72308, 10, -4 },
{ 81043, 10, -4 },
{ 81807, 10, -4 },
{ 27938, 10, -4 },
{ 31903, 10, -4 },
{ 76885, 10, -4 },
{ 84832, 10, -4 },
{ 88537, 10, -4 },
{ 7063, 10, -3 },
{ 8259, 10, -3 },
{ 74138, 10, -4 },
{ 76472, 10, -4 },
{ 8255, 10, -3 },
{ 2, 10, 0 },
{ 26411, 10, -4 },
{ 22367, 10, -4 },
{ 26185, 10, -4 },
{ 34628, 10, -4 },
{ 23023, 10, -4 },
{ 121972, 10, -4 },
{ 11404, 10, -3 },
{ 118236, 10, -4 },
{ 114774, 10, -4 },
{ 106313, 10, -4 },
{ 117895, 10, -4 },
{ 37737, 10, -4 },
{ 43889, 10, -4 },
{ 50136, 10, -4 }
},
y {
{ 9328, 10, -4 },
{ -3609, 10, -3 },
{ -36223, 10, -4 },
{ 25772, 10, -4 },
{ 46089, 10, -4 },
{ -10672, 10, -4 },
{ -5672, 10, -4 },
{ -5672, 10, -4 },
{ -10741, 10, -4 },
{ -21157, 10, -4 },
{ -21087, 10, -4 },
{ 4328, 10, -4 },
{ -26365, 10, -4 },
{ 9674, 10, -4 },
{ -11019, 10, -4 },
{ -51, 10, -2 },
{ 4536, 10, -4 },
{ -26654, 10, -4 },
{ -10379, 10, -4 },
{ -588, 10, -3 },
{ -18333, 10, -4 },
{ 4328, 10, -4 },
{ -21229, 10, -4 },
{ -15069, 10, -4 },
{ 9328, 10, -4 },
{ 9888, 10, -4 },
{ -31156, 10, -4 },
{ 14607, 10, -4 },
{ 20521, 10, -4 },
{ -15279, 10, -4 },
{ -1662, 10, -4 },
{ 20738, 10, -4 },
{ 26091, 10, -4 },
{ 13272, 10, -4 },
{ 1209, 10, -4 },
{ 3609, 10, -3 },
{ -46089, 10, -4 },
{ -1422, 10, -4 },
{ -2242, 10, -4 },
{ -26891, 10, -4 },
{ -19932, 10, -4 },
{ -31125, 10, -4 },
{ -31094, 10, -4 },
{ -15717, 10, -4 },
{ -15809, 10, -4 },
{ -433, 10, -4 },
{ -28, 10, -3 },
{ 258, 10, -4 },
{ -31414, 10, -4 },
{ -31383, 10, -4 },
{ -11717, 10, -4 },
{ -482, 10, -3 },
{ -22318, 10, -4 },
{ -23082, 10, -4 },
{ -14347, 10, -4 },
{ -20121, 10, -4 },
{ -2705, 10, -3 },
{ -1719, 10, -3 },
{ -20895, 10, -4 },
{ -12948, 10, -4 },
{ 15528, 10, -4 },
{ 2, 10, 0 },
{ 17666, 10, -4 },
{ 9214, 10, -4 },
{ 23517, 10, -4 },
{ -18317, 10, -4 },
{ -21396, 10, -4 },
{ -9874, 10, -4 },
{ 3743, 10, -4 },
{ 1376, 10, -4 },
{ -159, 10, -3 },
{ 1537, 10, -3 },
{ 19106, 10, -4 },
{ 7438, 10, -4 },
{ -4172, 10, -4 },
{ -187, 10, -3 },
{ 1185, 10, -4 },
{ -46041, 10, -4 },
{ -52289, 10, -4 },
{ -46137, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
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 "2011.12.21"
},
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 "methyl
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,12a-trimethyl-10,14-dioxo-2,2
,9,9-tetrakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-c
arboxylate"
},
{
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-6a,6b,12a-trimet
hyl-10,14-dioxo-2,2,9,9-tetrakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-d
ecahydropicene-4a-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b
,12a-trimethyl-10,14-dioxo-2,2,9,9-tetrakis(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 "methyl
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,12a-trimethyl-10,14-dioxo-2,2
,9,9-tetrakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-c
arboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-6a,6b,12a-trimethyl-10,14-bis(oxida
nylidene)-2,2,9,9-tetrakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahyd
ropicene-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-6a,
6b,12a-trimethyl-2,2,9,9-tetrakis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-
decahydropicene-4a-carboxylic acid methyl 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"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WPTTVJLTNAWYAO-WJOXRCHTSA-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 "517.39452980"
},
{
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 "517.8"
},
{
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(CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2C1)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)C)C)C(=O)OC)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 "517.39452980"
}
},
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 12,
covalent-unit 1,
tautomers -1
}
}
}