PC-Compounds ::= {
{
id {
id cid 9958995
},
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
},
element {
o,
o,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
25,
26,
27,
27,
27,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
40
},
aid2 {
23,
28,
33,
28,
37,
38,
38,
40,
39,
8,
9,
12,
22,
14,
16,
25,
10,
23,
41,
11,
17,
42,
13,
19,
28,
13,
43,
44,
45,
46,
15,
26,
18,
29,
30,
21,
47,
48,
20,
49,
50,
21,
27,
51,
24,
52,
53,
24,
31,
32,
54,
55,
56,
57,
58,
26,
59,
60,
61,
62,
63,
64,
33,
35,
36,
65,
66,
67,
34,
68,
69,
70,
71,
72,
73,
74,
34,
39,
75,
76,
77,
78,
79,
80,
40,
81,
82,
83
},
order {
double,
double,
double,
single,
single,
single,
double,
single,
triple,
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 12,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 16,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 23,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 17,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 19,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 18,
bottom 29,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 21,
bottom 27,
below 51,
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,
81,
82,
83
},
conformers {
{
x {
{ 49186, 10, -4 },
{ 57211, 10, -4 },
{ 111246, 10, -4 },
{ 39891, 10, -4 },
{ 24038, 10, -4 },
{ 92936, 10, -4 },
{ 66507, 10, -4 },
{ 75167, 10, -4 },
{ 57847, 10, -4 },
{ 48746, 10, -4 },
{ 48666, 10, -4 },
{ 66667, 10, -4 },
{ 57687, 10, -4 },
{ 75167, 10, -4 },
{ 84106, 10, -4 },
{ 84106, 10, -4 },
{ 39478, 10, -4 },
{ 93167, 10, -4 },
{ 39312, 10, -4 },
{ 29999, 10, -4 },
{ 93167, 10, -4 },
{ 72935, 10, -4 },
{ 57847, 10, -4 },
{ 29916, 10, -4 },
{ 78588, 10, -4 },
{ 66507, 10, -4 },
{ 102605, 10, -4 },
{ 48589, 10, -4 },
{ 75408, 10, -4 },
{ 83856, 10, -4 },
{ 2, 10, 0 },
{ 251, 10, -2 },
{ 102605, 10, -4 },
{ 93167, 10, -4 },
{ 112605, 10, -4 },
{ 107572, 10, -4 },
{ 38769, 10, -4 },
{ 30787, 10, -4 },
{ 93052, 10, -4 },
{ 28972, 10, -4 },
{ 65208, 10, -4 },
{ 4891, 10, -3 },
{ 68848, 10, -4 },
{ 72759, 10, -4 },
{ 53714, 10, -4 },
{ 61697, 10, -4 },
{ 8006, 10, -3 },
{ 88043, 10, -4 },
{ 4356, 10, -3 },
{ 35579, 10, -4 },
{ 100512, 10, -4 },
{ 35339, 10, -4 },
{ 43322, 10, -4 },
{ 95258, 10, -4 },
{ 99276, 10, -4 },
{ 68185, 10, -4 },
{ 7692, 10, -3 },
{ 77684, 10, -4 },
{ 23816, 10, -4 },
{ 2778, 10, -3 },
{ 72762, 10, -4 },
{ 80709, 10, -4 },
{ 84414, 10, -4 },
{ 66507, 10, -4 },
{ 78466, 10, -4 },
{ 70015, 10, -4 },
{ 72349, 10, -4 },
{ 78428, 10, -4 },
{ 20072, 10, -4 },
{ 138, 10, -2 },
{ 19928, 10, -4 },
{ 30505, 10, -4 },
{ 22062, 10, -4 },
{ 19695, 10, -4 },
{ 112581, 10, -4 },
{ 118805, 10, -4 },
{ 112629, 10, -4 },
{ 10219, 10, -3 },
{ 110651, 10, -4 },
{ 112953, 10, -4 },
{ 43344, 10, -4 },
{ 29544, 10, -4 },
{ 26406, 10, -4 }
},
y {
{ 10298, 10, -4 },
{ -35253, 10, -4 },
{ 26742, 10, -4 },
{ -35119, 10, -4 },
{ -38361, 10, -4 },
{ 4706, 10, -3 },
{ -9702, 10, -4 },
{ -4702, 10, -4 },
{ -4702, 10, -4 },
{ -977, 10, -3 },
{ -20186, 10, -4 },
{ -20117, 10, -4 },
{ -25394, 10, -4 },
{ 5298, 10, -4 },
{ 10645, 10, -4 },
{ -10048, 10, -4 },
{ -413, 10, -3 },
{ 5506, 10, -4 },
{ -25684, 10, -4 },
{ -9409, 10, -4 },
{ -491, 10, -3 },
{ -17362, 10, -4 },
{ 5298, 10, -4 },
{ -20259, 10, -4 },
{ -14098, 10, -4 },
{ 10298, 10, -4 },
{ 10859, 10, -4 },
{ -30186, 10, -4 },
{ 15578, 10, -4 },
{ 21492, 10, -4 },
{ -9293, 10, -4 },
{ -691, 10, -4 },
{ 21709, 10, -4 },
{ 27061, 10, -4 },
{ 1082, 10, -3 },
{ 2179, 10, -4 },
{ -45056, 10, -4 },
{ -30982, 10, -4 },
{ 3706, 10, -3 },
{ -4706, 10, -3 },
{ -452, 10, -4 },
{ -1272, 10, -4 },
{ -25921, 10, -4 },
{ -18962, 10, -4 },
{ -30154, 10, -4 },
{ -30123, 10, -4 },
{ -14746, 10, -4 },
{ -14839, 10, -4 },
{ 537, 10, -4 },
{ 691, 10, -4 },
{ 1228, 10, -4 },
{ -30443, 10, -4 },
{ -30412, 10, -4 },
{ -10747, 10, -4 },
{ -3849, 10, -4 },
{ -21348, 10, -4 },
{ -22112, 10, -4 },
{ -13377, 10, -4 },
{ -19151, 10, -4 },
{ -26079, 10, -4 },
{ -1622, 10, -3 },
{ -19924, 10, -4 },
{ -11977, 10, -4 },
{ 16498, 10, -4 },
{ 20971, 10, -4 },
{ 18636, 10, -4 },
{ 10185, 10, -4 },
{ 24488, 10, -4 },
{ -3094, 10, -4 },
{ -9222, 10, -4 },
{ -15493, 10, -4 },
{ 2346, 10, -4 },
{ 4713, 10, -4 },
{ -3729, 10, -4 },
{ 462, 10, -3 },
{ 10796, 10, -4 },
{ 1702, 10, -3 },
{ -9, 10, -2 },
{ -3202, 10, -4 },
{ 5258, 10, -4 },
{ -4924, 10, -3 },
{ -24907, 10, -4 },
{ -52704, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic
},
aid1 {
4,
4,
5,
5,
7,
8,
9,
10,
11,
15,
18,
37
},
aid2 {
37,
38,
38,
40,
22,
25,
41,
42,
28,
29,
51,
40
}
}
}
}
}
},
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 { 131, 10, 1 }
},
{
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 5
},
{
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 0
},
{
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 1
},
{
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 '00000371F07F30000000000000000000000000000001600000003060
C1020000000000C18000001E00000000000F04C182042F90170C1000B806B177740020802D3112
A009480118304880C8120088001400000887028801AB188BC0AF80000000000000008000040000
200000000000000000'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 "(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-
4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro
picene-2-carbonitrile"
},
{
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 "(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[1-imidazolyl(oxo)methy
l]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahy
dropicene-2-carbonitrile"
},
{
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 "(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a<
/I>-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethy
l-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-
carbonitrile"
},
{
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 "(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-
4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro
picene-2-carbonitrile"
},
{
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 "(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-imidazol-1-ylcarbonyl-4
,4,6a,6b,11,11,14b-heptamethyl-3,13-bis(oxidanylidene)-4a,5,6,6a,7,8,9,10,12,1
2a-decahydropicene-2-carbonitrile"
},
{
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 "(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-
3,13-diketo-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydr
opicene-2-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-
37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8
-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3/t22-,24-,26-,31-,32+,33+,34-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ITFBYYCNYVFPKD-FMIDTUQUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 65, 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 "541.33044224"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H43N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "541.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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)N6C=CN=C6)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[
C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)N6C=CN=C6"
},
{
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 { 928, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "541.33044224"
}
},
count {
heavy-atom 40,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}