PC-Compounds ::= {
{
id {
id cid 65986
},
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
},
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
26,
26,
26,
27,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
24,
25,
28,
15,
25,
26,
24,
27,
28,
28,
31,
71,
8,
9,
16,
34,
10,
17,
35,
12,
14,
21,
11,
13,
36,
15,
20,
22,
13,
37,
38,
39,
40,
18,
24,
41,
19,
42,
18,
43,
44,
19,
45,
46,
47,
48,
49,
50,
23,
51,
52,
53,
54,
55,
56,
57,
58,
25,
59,
60,
61,
62,
63,
29,
30,
64,
65,
66,
67,
68,
69,
70,
32,
33,
72,
73,
74,
75,
76,
77,
78
},
order {
double,
double,
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,
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,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 14,
bottom 12,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 20,
bottom 15,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 24,
bottom 18,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 11,
bottom 19,
below 42,
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
},
conformers {
{
x {
{ 79821, 10, -4 },
{ 2, 10, 0 },
{ 92713, 10, -4 },
{ 38076, 10, -4 },
{ 96285, 10, -4 },
{ 109176, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 73931, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 4743, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 73931, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 865, 10, -2 },
{ 2868, 10, -3 },
{ 38114, 10, -4 },
{ 102963, 10, -4 },
{ 99391, 10, -4 },
{ 112748, 10, -4 },
{ 99856, 10, -4 },
{ 112283, 10, -4 },
{ 122068, 10, -4 },
{ 105605, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 79018, 10, -4 },
{ 47463, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 31914, 10, -4 },
{ 38138, 10, -4 },
{ 44314, 10, -4 },
{ 104889, 10, -4 },
{ 114027, 10, -4 },
{ 118815, 10, -4 },
{ 11147, 10, -3 },
{ 93963, 10, -4 },
{ 9793, 10, -3 },
{ 10575, 10, -3 },
{ 113317, 10, -4 },
{ 106216, 10, -4 },
{ 123347, 10, -4 },
{ 128135, 10, -4 },
{ 12079, 10, -3 },
{ 110219, 10, -4 },
{ 101464, 10, -4 },
{ 10099, 10, -3 }
},
y {
{ 18921, 10, -4 },
{ -31598, 10, -4 },
{ 30489, 10, -4 },
{ -32056, 10, -4 },
{ 1354, 10, -3 },
{ 25108, 10, -4 },
{ -11074, 10, -4 },
{ -16074, 10, -4 },
{ -1074, 10, -4 },
{ -11074, 10, -4 },
{ -16143, 10, -4 },
{ 3926, 10, -4 },
{ -1074, 10, -4 },
{ 1973, 10, -4 },
{ -26559, 10, -4 },
{ -14122, 10, -4 },
{ -26489, 10, -4 },
{ -6074, 10, -4 },
{ -31767, 10, -4 },
{ -10502, 10, -4 },
{ 8926, 10, -4 },
{ -6143, 10, -4 },
{ -15782, 10, -4 },
{ 11478, 10, -4 },
{ -26631, 10, -4 },
{ -42056, 10, -4 },
{ 6097, 10, -4 },
{ 23046, 10, -4 },
{ 816, 10, -3 },
{ -3408, 10, -4 },
{ 34613, 10, -4 },
{ 36675, 10, -4 },
{ 42056, 10, -4 },
{ -19527, 10, -4 },
{ -20268, 10, -4 },
{ -6824, 10, -4 },
{ 8675, 10, -4 },
{ 8675, 10, -4 },
{ 4752, 10, -4 },
{ -2151, 10, -4 },
{ 6367, 10, -4 },
{ -35059, 10, -4 },
{ -19791, 10, -4 },
{ -17214, 10, -4 },
{ -32293, 10, -4 },
{ -25334, 10, -4 },
{ -10222, 10, -4 },
{ -1927, 10, -4 },
{ -36527, 10, -4 },
{ -36496, 10, -4 },
{ -5835, 10, -4 },
{ -5682, 10, -4 },
{ 8926, 10, -4 },
{ 15126, 10, -4 },
{ 8926, 10, -4 },
{ -6191, 10, -4 },
{ 57, 10, -4 },
{ -6095, 10, -4 },
{ -9929, 10, -4 },
{ -16795, 10, -4 },
{ -4208, 10, -3 },
{ -48256, 10, -4 },
{ -42032, 10, -4 },
{ 11991, 10, -4 },
{ 2093, 10, -4 },
{ 9438, 10, -4 },
{ 14226, 10, -4 },
{ -1482, 10, -4 },
{ -9301, 10, -4 },
{ -5334, 10, -4 },
{ 20493, 10, -4 },
{ 33334, 10, -4 },
{ 30608, 10, -4 },
{ 37954, 10, -4 },
{ 42742, 10, -4 },
{ 46197, 10, -4 },
{ 46671, 10, -4 },
{ 37915, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
9,
10,
11,
14,
15
},
aid2 {
34,
35,
21,
36,
22,
24,
42
}
}
}
}
}
},
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 { 81, 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 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 1
},
{
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 3
},
{
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 '00000371F07B30000000000000000000000000000001800000003C60
80000000000060F00000001E00100000000F28C18004030003C000000800011010000000000000
000000810800008000120080000400000817228000011889C09F80000000000000009000048000
240001000008000000'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 "(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isopropyl-N-(isopropylcarb
amoyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-i
ndeno[5,4-f]quinoline-1-carboxamide"
},
{
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 "(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-[
oxo-(propan-2-ylamino)methyl]-N-propan-2-yl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dode
cahydro-1H-indeno[5,4-f]quinoline-1-carboxamide"
},
{
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 "(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11<
I>a-trimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-2
,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H
-indeno[5,4-f]quinoline-1-carboxamide"
},
{
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 "(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N-p
ropan-2-yl-N-(propan-2-ylcarbamoyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-
1H-indeno[5,4-f]quinoline-1-carboxamide"
},
{
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 "(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxidany
lidene-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-do
decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide"
},
{
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 "(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-isopropyl-N-(isopropylcarb
amoyl)-7-keto-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-
indeno[5,4-f]quinoline-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10
-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H
2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WMPQMBUXZHMEFZ-YJPJVVPASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "459.34609231"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H45N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "459.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)NC(=O)N(C(C)C)C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)N4C)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 "CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
]2CC[C@@H]4[C@@]3(CCC(=O)N4C)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 { 697, 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 "459.34609231"
}
},
count {
heavy-atom 33,
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 -1
}
}
}