PC-Compounds ::= {
{
id {
id cid 9847295
},
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
},
element {
o,
o,
o,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
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,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
22,
24,
33,
34,
17,
24,
59,
22,
25,
61,
7,
8,
14,
35,
11,
12,
19,
9,
15,
36,
10,
13,
37,
17,
20,
21,
16,
22,
38,
13,
39,
40,
41,
42,
16,
43,
44,
18,
45,
46,
47,
48,
18,
49,
50,
51,
52,
53,
54,
55,
56,
57,
23,
58,
24,
60,
26,
27,
28,
62,
63,
64,
65,
66,
67,
29,
30,
31,
68,
32,
69,
33,
70,
33,
71,
72,
73,
74
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 14,
bottom 8,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 11,
bottom 12,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 9,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 17,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 22,
bottom 16,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 10,
bottom 18,
below 49,
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
},
conformers {
{
x {
{ 79821, 10, -4 },
{ 2, 10, 0 },
{ 111818, 10, -4 },
{ 38076, 10, -4 },
{ 96285, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 73931, 10, -4 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 865, 10, -2 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 99391, 10, -4 },
{ 108897, 10, -4 },
{ 89886, 10, -4 },
{ 102498, 10, -4 },
{ 9582, 10, -3 },
{ 112283, 10, -4 },
{ 98926, 10, -4 },
{ 11539, 10, -3 },
{ 108711, 10, -4 },
{ 121603, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 79018, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 47463, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 381, 10, -2 },
{ 2343, 10, -3 },
{ 100425, 10, -4 },
{ 10697, 10, -3 },
{ 11479, 10, -3 },
{ 110823, 10, -4 },
{ 91812, 10, -4 },
{ 83993, 10, -4 },
{ 8796, 10, -3 },
{ 89753, 10, -4 },
{ 116424, 10, -4 },
{ 94786, 10, -4 },
{ 121456, 10, -4 },
{ 122881, 10, -4 },
{ 12767, 10, -3 },
{ 120324, 10, -4 }
},
y {
{ 6485, 10, -4 },
{ -44034, 10, -4 },
{ 4863, 10, -3 },
{ -44492, 10, -4 },
{ 1104, 10, -4 },
{ -23511, 10, -4 },
{ -13511, 10, -4 },
{ -28511, 10, -4 },
{ -23511, 10, -4 },
{ -28579, 10, -4 },
{ -10463, 10, -4 },
{ -8511, 10, -4 },
{ -13511, 10, -4 },
{ -26558, 10, -4 },
{ -38926, 10, -4 },
{ -18511, 10, -4 },
{ -38995, 10, -4 },
{ -44203, 10, -4 },
{ -3511, 10, -4 },
{ -18579, 10, -4 },
{ -22938, 10, -4 },
{ -958, 10, -4 },
{ -28218, 10, -4 },
{ -39067, 10, -4 },
{ 10609, 10, -4 },
{ 7503, 10, -4 },
{ 13716, 10, -4 },
{ 20114, 10, -4 },
{ 27558, 10, -4 },
{ 22177, 10, -4 },
{ 37063, 10, -4 },
{ 31682, 10, -4 },
{ 39125, 10, -4 },
{ 50692, 10, -4 },
{ -31963, 10, -4 },
{ -32704, 10, -4 },
{ -19261, 10, -4 },
{ -607, 10, -3 },
{ -3761, 10, -4 },
{ -3761, 10, -4 },
{ -7685, 10, -4 },
{ -14587, 10, -4 },
{ -32227, 10, -4 },
{ -2965, 10, -3 },
{ -4473, 10, -3 },
{ -37771, 10, -4 },
{ -22658, 10, -4 },
{ -14363, 10, -4 },
{ -47495, 10, -4 },
{ -48963, 10, -4 },
{ -48932, 10, -4 },
{ -3511, 10, -4 },
{ 2689, 10, -4 },
{ -3511, 10, -4 },
{ -18627, 10, -4 },
{ -1238, 10, -3 },
{ -18532, 10, -4 },
{ -16739, 10, -4 },
{ -50692, 10, -4 },
{ -25056, 10, -4 },
{ -3511, 10, -4 },
{ 1609, 10, -4 },
{ 5577, 10, -4 },
{ 13396, 10, -4 },
{ 19609, 10, -4 },
{ 15642, 10, -4 },
{ 7823, 10, -4 },
{ 26279, 10, -4 },
{ 17562, 10, -4 },
{ 41677, 10, -4 },
{ 3296, 10, -3 },
{ 44626, 10, -4 },
{ 51971, 10, -4 },
{ 56759, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
11,
17,
28,
28,
29,
30,
31,
32
},
aid2 {
35,
19,
36,
37,
20,
22,
49,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 844, 10, 0 }
},
{
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 2
},
{
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 4
},
{
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 '00000371F07B30000000000000000000000000000001800000003060
C1000000000060C10000001E00100000000FACC19806320682C004008802215210008208002020
000888810E0CC80C263284B11B84302864D61188A98798D8D38FA000000000000000D000048000
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-[1-(4-methoxyphenyl)-1-met
hyl-ethyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroinde
no[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)-N-[2-(4-methoxyphenyl)propan
-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[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)-N-[2-(4-
methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a
,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[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)-N-[2-(4-methoxyphenyl)propan
-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[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)-N-[2-(4-methoxyphenyl)propan
-2-yl]-9a,11a-dimethyl-7-oxidanylidene-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahyd
roindeno[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)-7-keto-N-[1-(4-methoxyphenyl
)-1-methyl-ethyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroind
eno[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/C29H40N2O3/c1-27(2,18-6-8-19(34-5)9-7-18)31-26(33
)23-12-11-21-20-10-13-24-29(4,17-15-25(32)30-24)22(20)14-16-28(21,23)3/h6-9,15
,17,20-24H,10-14,16H2,1-5H3,(H,30,32)(H,31,33)/t20-,21-,22-,23+,24+,28-,29+/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NAGKTIAFDQEFJI-DPMIIFTQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "464.30389314"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H40N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "464.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2C(=O)NC(C)(C)C4=CC=C(C=C4)OC)CCC5C3(C=CC(=
O)N5)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@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C4=CC=C(
C=C4)OC)CC[C@@H]5[C@@]3(C=CC(=O)N5)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 { 674, 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 "464.30389314"
}
},
count {
heavy-atom 34,
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
}
}
}