PC-Compounds ::= {
{
id {
id cid 54661811
},
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,
o,
n,
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,
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,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
18,
18,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
36
},
aid2 {
15,
53,
17,
19,
35,
36,
10,
12,
16,
13,
14,
19,
17,
23,
52,
25,
26,
27,
10,
11,
13,
37,
14,
38,
12,
15,
39,
17,
40,
41,
42,
18,
43,
44,
20,
45,
46,
22,
47,
21,
48,
49,
50,
22,
24,
51,
25,
54,
55,
28,
29,
56,
57,
30,
58,
59,
31,
60,
61,
33,
62,
34,
63,
32,
64,
65,
32,
66,
67,
68,
69,
35,
70,
35,
71,
72,
73,
74
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 14,
bottom 9,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 15,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 11,
bottom 17,
below 40,
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 {
{ 106224, 10, -4 },
{ 93342, 10, -4 },
{ 69845, 10, -4 },
{ 29789, 10, -4 },
{ 81591, 10, -4 },
{ 73495, 10, -4 },
{ 107355, 10, -4 },
{ 129056, 10, -4 },
{ 86585, 10, -4 },
{ 78495, 10, -4 },
{ 94612, 10, -4 },
{ 91532, 10, -4 },
{ 83495, 10, -4 },
{ 70404, 10, -4 },
{ 104128, 10, -4 },
{ 75727, 10, -4 },
{ 9741, 10, -3 },
{ 6025, 10, -3 },
{ 66645, 10, -4 },
{ 7981, 10, -3 },
{ 5644, 10, -3 },
{ 53221, 10, -4 },
{ 113233, 10, -4 },
{ 49777, 10, -4 },
{ 123178, 10, -4 },
{ 124988, 10, -4 },
{ 139001, 10, -4 },
{ 39988, 10, -4 },
{ 52904, 10, -4 },
{ 130866, 10, -4 },
{ 144879, 10, -4 },
{ 140812, 10, -4 },
{ 33325, 10, -4 },
{ 46241, 10, -4 },
{ 36452, 10, -4 },
{ 2, 10, 0 },
{ 93468, 10, -4 },
{ 71624, 10, -4 },
{ 9899, 10, -3 },
{ 8872, 10, -3 },
{ 89559, 10, -4 },
{ 82847, 10, -4 },
{ 10498, 10, -3 },
{ 110324, 10, -4 },
{ 71413, 10, -4 },
{ 70593, 10, -4 },
{ 58403, 10, -4 },
{ 74151, 10, -4 },
{ 82342, 10, -4 },
{ 8547, 10, -3 },
{ 47162, 10, -4 },
{ 109877, 10, -4 },
{ 112124, 10, -4 },
{ 10766, 10, -3 },
{ 114942, 10, -4 },
{ 12875, 10, -3 },
{ 121469, 10, -4 },
{ 119848, 10, -4 },
{ 120682, 10, -4 },
{ 144574, 10, -4 },
{ 137292, 10, -4 },
{ 38049, 10, -4 },
{ 58974, 10, -4 },
{ 125294, 10, -4 },
{ 132575, 10, -4 },
{ 150019, 10, -4 },
{ 149186, 10, -4 },
{ 140379, 10, -4 },
{ 146827, 10, -4 },
{ 27256, 10, -4 },
{ 4818, 10, -3 },
{ 18734, 10, -4 },
{ 13931, 10, -4 },
{ 21266, 10, -4 }
},
y {
{ 11798, 10, -4 },
{ -2773, 10, -3 },
{ 31643, 10, -4 },
{ 4991, 10, -3 },
{ -10513, 10, -4 },
{ 14321, 10, -4 },
{ -1755, 10, -3 },
{ -32685, 10, -4 },
{ 4811, 10, -4 },
{ -1067, 10, -4 },
{ -1053, 10, -4 },
{ -10505, 10, -4 },
{ 14321, 10, -4 },
{ 4811, 10, -4 },
{ 2021, 10, -4 },
{ -18614, 10, -4 },
{ -18595, 10, -4 },
{ 2488, 10, -4 },
{ 22169, 10, -4 },
{ -27742, 10, -4 },
{ 20082, 10, -4 },
{ 10175, 10, -4 },
{ -2564, 10, -3 },
{ 27539, 10, -4 },
{ -24594, 10, -4 },
{ -4182, 10, -3 },
{ -31639, 10, -4 },
{ 25497, 10, -4 },
{ 37037, 10, -4 },
{ -4991, 10, -3 },
{ -3973, 10, -3 },
{ -48865, 10, -4 },
{ 32955, 10, -4 },
{ 44494, 10, -4 },
{ 42453, 10, -4 },
{ 47869, 10, -4 },
{ 9798, 10, -4 },
{ -6072, 10, -4 },
{ -5443, 10, -4 },
{ -1603, 10, -3 },
{ 1561, 10, -3 },
{ 20487, 10, -4 },
{ -4121, 10, -4 },
{ 1793, 10, -4 },
{ -14161, 10, -4 },
{ -2209, 10, -3 },
{ -343, 10, -3 },
{ -30274, 10, -4 },
{ -33402, 10, -4 },
{ -2521, 10, -3 },
{ 8863, 10, -4 },
{ -11886, 10, -4 },
{ 13704, 10, -4 },
{ -28358, 10, -4 },
{ -316, 10, -2 },
{ -21877, 10, -4 },
{ -18635, 10, -4 },
{ -38353, 10, -4 },
{ -4628, 10, -3 },
{ -28922, 10, -4 },
{ -2568, 10, -3 },
{ 19608, 10, -4 },
{ 38303, 10, -4 },
{ -52628, 10, -4 },
{ -5587, 10, -3 },
{ -43197, 10, -4 },
{ -3527, 10, -3 },
{ -5505, 10, -3 },
{ -50365, 10, -4 },
{ 31689, 10, -4 },
{ 50384, 10, -4 },
{ 53938, 10, -4 },
{ 46603, 10, -4 },
{ 418, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
10,
11,
12,
14,
18,
19,
21,
24,
24,
28,
29,
33,
34
},
aid2 {
14,
19,
37,
38,
15,
17,
18,
22,
21,
22,
28,
29,
33,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 875, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371F07BB800000000000000000000000000000162C000003C40
80000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphen
yl)-6-oxo-N-[2-(1-piperidyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indol
izine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphen
yl)-6-oxo-N-[2-(1-piperidinyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]ind
olizine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-
1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-(2-piperidin-1-yl
ethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2
-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphen
yl)-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indo
lizine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphen
yl)-6-oxidanylidene-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[
2,3-a]indolizine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,3aR,9bR)-1-ethyl-6-keto-7-(4-methoxyphenyl)-3-methy
lol-N-(2-piperidinoethyl)-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-ca
rboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H38N4O4/c1-3-31-25-22(23(18-33)26(31)27(34)29-
13-16-30-14-5-4-6-15-30)17-32-24(25)12-11-21(28(32)35)19-7-9-20(36-2)10-8-19/h
7-12,22-23,25-26,33H,3-6,13-18H2,1-2H3,(H,29,34)/t22-,23-,25+,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UOFZVSLKDCTBKN-LJCOXQHRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "494.28930571"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H38N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "494.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCCN5CCCC
C5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]([
C@H]1C(=O)NCCN5CCCCC5)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 854, 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 "494.28930571"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}