PC-Compounds ::= {
{
id {
id cid 57363
},
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
},
element {
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,
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,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
21,
23,
16,
23,
52,
21,
24,
54,
6,
7,
13,
28,
10,
11,
18,
8,
14,
29,
9,
12,
30,
16,
19,
20,
15,
21,
31,
12,
32,
33,
34,
35,
15,
36,
37,
17,
38,
39,
40,
41,
17,
42,
43,
44,
45,
46,
47,
48,
49,
50,
22,
51,
23,
53,
25,
26,
27,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 13,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 11,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 12,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 16,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 21,
bottom 15,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 9,
bottom 17,
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
},
conformers {
{
x {
{ 79821, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 102498, 10, -4 },
{ 108897, 10, -4 },
{ 89886, 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 },
{ 108391, 10, -4 },
{ 104424, 10, -4 },
{ 96605, 10, -4 },
{ 10697, 10, -3 },
{ 11479, 10, -3 },
{ 110823, 10, -4 },
{ 91812, 10, -4 },
{ 83993, 10, -4 },
{ 8796, 10, -3 }
},
y {
{ 21774, 10, -4 },
{ -28745, 10, -4 },
{ -29203, 10, -4 },
{ 16393, 10, -4 },
{ -8222, 10, -4 },
{ 1778, 10, -4 },
{ -13222, 10, -4 },
{ -8222, 10, -4 },
{ -1329, 10, -3 },
{ 4826, 10, -4 },
{ 6778, 10, -4 },
{ 1778, 10, -4 },
{ -11269, 10, -4 },
{ -23637, 10, -4 },
{ -3222, 10, -4 },
{ -23706, 10, -4 },
{ -28914, 10, -4 },
{ 11778, 10, -4 },
{ -329, 10, -3 },
{ -7649, 10, -4 },
{ 14331, 10, -4 },
{ -12929, 10, -4 },
{ -23778, 10, -4 },
{ 25898, 10, -4 },
{ 35403, 10, -4 },
{ 22792, 10, -4 },
{ 29005, 10, -4 },
{ -16674, 10, -4 },
{ -17415, 10, -4 },
{ -3972, 10, -4 },
{ 9219, 10, -4 },
{ 11528, 10, -4 },
{ 11528, 10, -4 },
{ 7604, 10, -4 },
{ 702, 10, -4 },
{ -16938, 10, -4 },
{ -14361, 10, -4 },
{ -29441, 10, -4 },
{ -22482, 10, -4 },
{ -7369, 10, -4 },
{ 926, 10, -4 },
{ -32206, 10, -4 },
{ -33674, 10, -4 },
{ -33643, 10, -4 },
{ 11778, 10, -4 },
{ 17978, 10, -4 },
{ 11778, 10, -4 },
{ -3338, 10, -4 },
{ 2909, 10, -4 },
{ -3243, 10, -4 },
{ -1451, 10, -4 },
{ -35403, 10, -4 },
{ -9767, 10, -4 },
{ 11778, 10, -4 },
{ 33477, 10, -4 },
{ 41297, 10, -4 },
{ 3733, 10, -3 },
{ 16898, 10, -4 },
{ 20866, 10, -4 },
{ 28685, 10, -4 },
{ 34898, 10, -4 },
{ 30931, 10, -4 },
{ 23112, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
10,
16
},
aid2 {
28,
18,
29,
30,
19,
21,
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 { 678, 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 2
},
{
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 2
},
{
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
80000000000060C00000001E00100000000FA8C18004020002C000008800215210008000002000
000808810800480000120080000400000096008801831888C08F80000000000000009000048000
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-tert-butyl-9a,11a-dimethyl
-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbo
xamide"
},
{
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-tert-butyl-9a,11a-dimethyl
-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbo
xamide"
},
{
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-ter
t-butyl-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-tert-butyl-9a,11a-dimethyl
-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbo
xamide"
},
{
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-tert-butyl-9a,11a-dimethyl
-7-oxidanylidene-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoli
ne-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-tert-butyl-7-keto-9a,11a-d
imethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carb
oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18
-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,2
4,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DBEPLOCGEIEOCV-WSBQPABSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.277678395"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H36N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.5"
},
{
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)C)CCC4C3(C=CC(=O)N4)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)C)CC[C@@
H]4[C@@]3(C=CC(=O)N4)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 { 582, 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 "372.277678395"
}
},
count {
heavy-atom 27,
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 4
}
}
}