PC-Compounds ::= {
{
id {
id cid 58119874
},
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
},
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,
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
},
isotope {
{
aid 28,
value 2
},
{
aid 29,
value 2
},
{
aid 30,
value 2
},
{
aid 31,
value 2
},
{
aid 32,
value 2
},
{
aid 33,
value 2
},
{
aid 34,
value 2
},
{
aid 35,
value 2
},
{
aid 36,
value 2
},
{
aid 37,
value 2
},
{
aid 44,
value 2
},
{
aid 45,
value 2
},
{
aid 46,
value 2
},
{
aid 47,
value 2
},
{
aid 48,
value 2
},
{
aid 52,
value 2
},
{
aid 53,
value 2
},
{
aid 54,
value 2
},
{
aid 55,
value 2
},
{
aid 56,
value 2
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
21,
56,
19,
20,
7,
8,
12,
15,
16,
19,
14,
20,
45,
9,
28,
29,
10,
30,
31,
11,
32,
33,
11,
34,
35,
36,
37,
13,
38,
39,
14,
40,
41,
42,
43,
22,
23,
44,
18,
24,
19,
20,
21,
21,
25,
46,
47,
48,
49,
50,
51,
26,
52,
27,
53,
27,
54,
55
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 5,
top 22,
bottom 23,
below 44,
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
},
conformers {
{
x {
{ 52018, 10, -4 },
{ 69338, 10, -4 },
{ 69338, 10, -4 },
{ 112639, 10, -4 },
{ 52018, 10, -4 },
{ 77998, 10, -4 },
{ 112639, 10, -4 },
{ 1213, 10, -2 },
{ 1213, 10, -2 },
{ 12996, 10, -3 },
{ 12996, 10, -3 },
{ 103979, 10, -4 },
{ 95319, 10, -4 },
{ 86659, 10, -4 },
{ 52018, 10, -4 },
{ 43358, 10, -4 },
{ 60678, 10, -4 },
{ 43358, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 52018, 10, -4 },
{ 60678, 10, -4 },
{ 43358, 10, -4 },
{ 34418, 10, -4 },
{ 34418, 10, -4 },
{ 25357, 10, -4 },
{ 25357, 10, -4 },
{ 109539, 10, -4 },
{ 106439, 10, -4 },
{ 1182, 10, -2 },
{ 1244, 10, -2 },
{ 1182, 10, -2 },
{ 1244, 10, -2 },
{ 13306, 10, -3 },
{ 13616, 10, -3 },
{ 13616, 10, -3 },
{ 13306, 10, -3 },
{ 107965, 10, -4 },
{ 99994, 10, -4 },
{ 91334, 10, -4 },
{ 99304, 10, -4 },
{ 90644, 10, -4 },
{ 82673, 10, -4 },
{ 59379, 10, -4 },
{ 77998, 10, -4 },
{ 66047, 10, -4 },
{ 57578, 10, -4 },
{ 63778, 10, -4 },
{ 40258, 10, -4 },
{ 37988, 10, -4 },
{ 46457, 10, -4 },
{ 3449, 10, -3 },
{ 3449, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 46648, 10, -4 }
},
y {
{ 23635, 10, -4 },
{ -6365, 10, -4 },
{ 23635, 10, -4 },
{ 8635, 10, -4 },
{ -6365, 10, -4 },
{ 8635, 10, -4 },
{ -1365, 10, -4 },
{ 13635, 10, -4 },
{ -6365, 10, -4 },
{ 8635, 10, -4 },
{ -1365, 10, -4 },
{ 13635, 10, -4 },
{ 8635, 10, -4 },
{ 13635, 10, -4 },
{ -16365, 10, -4 },
{ -1365, 10, -4 },
{ 8635, 10, -4 },
{ 8635, 10, -4 },
{ -1365, 10, -4 },
{ 13635, 10, -4 },
{ 13635, 10, -4 },
{ -21365, 10, -4 },
{ -21365, 10, -4 },
{ -6712, 10, -4 },
{ 13981, 10, -4 },
{ -1573, 10, -4 },
{ 8843, 10, -4 },
{ -6735, 10, -4 },
{ -1365, 10, -4 },
{ 19004, 10, -4 },
{ 19004, 10, -4 },
{ -11735, 10, -4 },
{ -11735, 10, -4 },
{ 14004, 10, -4 },
{ 8635, 10, -4 },
{ -1365, 10, -4 },
{ -6735, 10, -4 },
{ 18384, 10, -4 },
{ 18384, 10, -4 },
{ 3885, 10, -4 },
{ 3885, 10, -4 },
{ 18384, 10, -4 },
{ 18384, 10, -4 },
{ -12115, 10, -4 },
{ 2435, 10, -4 },
{ -24465, 10, -4 },
{ -26735, 10, -4 },
{ -15996, 10, -4 },
{ -15996, 10, -4 },
{ -24465, 10, -4 },
{ -26735, 10, -4 },
{ -12912, 10, -4 },
{ 20181, 10, -4 },
{ -4694, 10, -4 },
{ 11964, 10, -4 },
{ 26735, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
15,
16,
16,
17,
17,
18,
18,
24,
25,
26
},
aid2 {
16,
19,
44,
18,
24,
19,
21,
21,
25,
26,
27,
27
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 581, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30000000000000000000000000000000000000003C40
80000000000000810000001E00100800000C2CC1980432C083C002008802255250008200002122
00088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuterio-1-piperidyl)propyl]
-N,5,6,7,8-pentadeuterio-4-deuteriooxy-2-oxo-1-(1,2,2,2-tetradeuterio-1-methyl
-ethyl)quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuterio-1-piperidinyl)propy
l]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-
2-yl)-3-quinolinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-y
l)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-2-oxo-1-(1,1,1,2-tetrad
euteriopropan-2-yl)quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propy
l]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-2-oxo-1-(1,1,1,2-tetradeuteriopropan-
2-yl)quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propy
l]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-2-oxidanylidene-1-(1,1,1,2-tetradeute
riopropan-2-yl)quinoline-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidino)propyl]-N
,5,6,7,8-pentadeuterio-4-deuteriooxy-2-keto-1-(1,2,2,2-tetradeuterio-1-methyl-
ethyl)quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H29N3O3/c1-15(2)24-17-10-5-4-9-16(17)19(25)18(
21(24)27)20(26)22-11-8-14-23-12-6-3-7-13-23/h4-5,9-10,15,25H,3,6-8,11-14H2,1-2
H3,(H,22,26)/i1D3,3D2,4D,5D,6D2,7D2,9D,10D,12D2,13D2,15D/hD2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KHWBAXTVSYHUED-OGRZPOKWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "391.34642671"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCCN3CCCCC3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2H]C1=C(C(=C2C(=C1[2H])C(=C(C(=O)N2C([2H])(C)C([2H])([2H]
)[2H])C(=O)N([2H])CCCN3C(C(C(C(C3([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])(
[2H])[2H])O[2H])[2H])[2H]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 729, 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 "391.34642671"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 20,
covalent-unit 1,
tautomers -1
}
}
}