PC-Compounds ::= {
{
id {
id cid 46904932
},
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
},
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
22,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37
},
aid2 {
12,
21,
23,
24,
11,
12,
14,
16,
18,
21,
23,
26,
27,
24,
25,
58,
10,
12,
17,
38,
15,
39,
40,
13,
41,
42,
16,
43,
44,
15,
22,
23,
45,
46,
24,
47,
48,
19,
49,
50,
20,
51,
52,
21,
53,
54,
55,
56,
57,
28,
59,
60,
61,
62,
63,
64,
65,
66,
29,
30,
31,
32,
33,
67,
34,
35,
36,
68,
34,
69,
70,
37,
71,
37,
72,
73
},
order {
double,
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,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 17,
below 38,
parity any,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 63021, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 88712, 10, -4 },
{ 85622, 10, -4 },
{ 75622, 10, -4 },
{ 72532, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89561, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89561, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 6001, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 94376, 10, -4 },
{ 91812, 10, -4 },
{ 84974, 10, -4 },
{ 91686, 10, -4 },
{ 69557, 10, -4 },
{ 7627, 10, -3 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 57932, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 57932, 10, -4 },
{ 8949, 10, -3 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 8949, 10, -3 },
{ 103979, 10, -4 },
{ 103979, 10, -4 }
},
y {
{ 21, 10, -4 },
{ -47767, 10, -4 },
{ -29979, 10, -4 },
{ 10021, 10, -4 },
{ -14979, 10, -4 },
{ -44979, 10, -4 },
{ -14979, 10, -4 },
{ 25021, 10, -4 },
{ 21, 10, -4 },
{ -4979, 10, -4 },
{ -19979, 10, -4 },
{ -4979, 10, -4 },
{ -29979, 10, -4 },
{ -19979, 10, -4 },
{ -14979, 10, -4 },
{ -34979, 10, -4 },
{ 10021, 10, -4 },
{ -50857, 10, -4 },
{ -60367, 10, -4 },
{ -60367, 10, -4 },
{ -50857, 10, -4 },
{ -29979, 10, -4 },
{ -19979, 10, -4 },
{ 15021, 10, -4 },
{ 30021, 10, -4 },
{ -19979, 10, -4 },
{ -4979, 10, -4 },
{ 40021, 10, -4 },
{ 45021, 10, -4 },
{ 45021, 10, -4 },
{ 55021, 10, -4 },
{ 39674, 10, -4 },
{ 55021, 10, -4 },
{ 60021, 10, -4 },
{ 60367, 10, -4 },
{ 44813, 10, -4 },
{ 55229, 10, -4 },
{ 3121, 10, -4 },
{ 847, 10, -4 },
{ -6056, 10, -4 },
{ -21056, 10, -4 },
{ -14153, 10, -4 },
{ -28902, 10, -4 },
{ -35805, 10, -4 },
{ -36056, 10, -4 },
{ -29153, 10, -4 },
{ 15847, 10, -4 },
{ 8944, 10, -4 },
{ -53379, 10, -4 },
{ -45488, 10, -4 },
{ -66534, 10, -4 },
{ -61657, 10, -4 },
{ -61657, 10, -4 },
{ -66534, 10, -4 },
{ -29979, 10, -4 },
{ -36179, 10, -4 },
{ -29979, 10, -4 },
{ 28121, 10, -4 },
{ 24195, 10, -4 },
{ 31098, 10, -4 },
{ -1461, 10, -3 },
{ -23079, 10, -4 },
{ -25348, 10, -4 },
{ -4979, 10, -4 },
{ 1221, 10, -4 },
{ -4979, 10, -4 },
{ 41921, 10, -4 },
{ 33475, 10, -4 },
{ 58121, 10, -4 },
{ 66221, 10, -4 },
{ 66567, 10, -4 },
{ 41692, 10, -4 },
{ 5835, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
28,
28,
29,
29,
30,
31,
31,
32,
33,
35,
36
},
aid2 {
17,
29,
30,
31,
32,
33,
34,
35,
36,
34,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 914, 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 4
},
{
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 1
},
{
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 9
},
{
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 '00000371F07BB8000000000000000000000000000001600000003060
80000000000000C15000001E00100000000D08C198043200C3C000008802255250008200002000
000888810804C808203280D1118420086096008889471D8BC00E80000200001000000000040000
200000000000000000'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 "N,N,6-trimethyl-3-[2-(1-naphthylmethylamino)-2-oxo-ethyl]-
2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridine-5-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 "N,N,6-trimethyl-3-[2-(1-naphthalenylmethylamino)-2-oxoethy
l]-2-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3,4-dihydropyridine-5-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 "N,N,6-trimethyl-3-[2-(naphthalen-1-ylmethyla
mino)-2-oxoethyl]-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridine
-5-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 "N,N,6-trimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoeth
yl]-2-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydropyridine-5-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 "N,N,6-trimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxidan
ylidene-ethyl]-2-oxidanylidene-1-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]-3,
4-dihydropyridine-5-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 "2-keto-3-[2-keto-2-(1-naphthylmethylamino)ethyl]-1-[3-(2-k
etopyrrolidino)propyl]-N,N,6-trimethyl-3,4-dihydropyridine-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H36N4O4/c1-20-25(29(37)31(2)3)17-23(28(36)33(2
0)16-8-15-32-14-7-13-27(32)35)18-26(34)30-19-22-11-6-10-21-9-4-5-12-24(21)22/h
4-6,9-12,23H,7-8,13-19H2,1-3H3,(H,30,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZKUROJPUNHDJAT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "504.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(CC(C(=O)N1CCCN2CCCC2=O)CC(=O)NCC3=CC=CC4=CC=CC=C43)C
(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(CC(C(=O)N1CCCN2CCCC2=O)CC(=O)NCC3=CC=CC4=CC=CC=C43)C
(=O)N(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 "2021.05.07"
},
value fval { 9, 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 "504.27365564"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}