PC-Compounds ::= {
{
id {
id cid 58119839
},
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
},
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,
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 27,
value 2
},
{
aid 28,
value 2
},
{
aid 29,
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 43,
value 2
},
{
aid 44,
value 2
},
{
aid 45,
value 2
},
{
aid 46,
value 2
},
{
aid 47,
value 2
},
{
aid 48,
value 2
},
{
aid 49,
value 2
},
{
aid 50,
value 2
},
{
aid 51,
value 2
},
{
aid 52,
value 2
},
{
aid 53,
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,
17,
17,
18,
18,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26
},
aid2 {
20,
53,
16,
19,
7,
8,
12,
14,
16,
43,
17,
19,
21,
9,
27,
28,
10,
29,
30,
11,
31,
32,
11,
33,
34,
35,
36,
13,
37,
38,
14,
39,
40,
41,
42,
16,
19,
20,
18,
22,
20,
23,
24,
44,
45,
25,
46,
26,
47,
48,
49,
50,
26,
51,
52
},
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 10,
bottom 29,
below 30,
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
},
conformers {
{
x {
{ 52018, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 86659, 10, -4 },
{ 69338, 10, -4 },
{ 52018, 10, -4 },
{ 95319, 10, -4 },
{ 77998, 10, -4 },
{ 95319, 10, -4 },
{ 77998, 10, -4 },
{ 86659, 10, -4 },
{ 86659, 10, -4 },
{ 77998, 10, -4 },
{ 77998, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 43358, 10, -4 },
{ 43358, 10, -4 },
{ 60678, 10, -4 },
{ 52018, 10, -4 },
{ 52018, 10, -4 },
{ 34418, 10, -4 },
{ 34418, 10, -4 },
{ 52018, 10, -4 },
{ 25357, 10, -4 },
{ 25357, 10, -4 },
{ 98419, 10, -4 },
{ 101519, 10, -4 },
{ 69628, 10, -4 },
{ 75878, 10, -4 },
{ 98419, 10, -4 },
{ 101519, 10, -4 },
{ 71798, 10, -4 },
{ 74898, 10, -4 },
{ 83559, 10, -4 },
{ 89759, 10, -4 },
{ 88779, 10, -4 },
{ 92764, 10, -4 },
{ 75878, 10, -4 },
{ 71893, 10, -4 },
{ 80119, 10, -4 },
{ 84104, 10, -4 },
{ 63969, 10, -4 },
{ 58218, 10, -4 },
{ 45818, 10, -4 },
{ 3449, 10, -3 },
{ 3449, 10, -3 },
{ 52018, 10, -4 },
{ 58218, 10, -4 },
{ 45818, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 46648, 10, -4 }
},
y {
{ 415, 10, -4 },
{ -14585, 10, -4 },
{ -29585, 10, -4 },
{ 30415, 10, -4 },
{ 415, 10, -4 },
{ -29585, 10, -4 },
{ 35415, 10, -4 },
{ 35415, 10, -4 },
{ 45415, 10, -4 },
{ 45415, 10, -4 },
{ 50415, 10, -4 },
{ 20415, 10, -4 },
{ 15415, 10, -4 },
{ 5415, 10, -4 },
{ -14585, 10, -4 },
{ -9585, 10, -4 },
{ -24585, 10, -4 },
{ -14585, 10, -4 },
{ -24585, 10, -4 },
{ -9585, 10, -4 },
{ -39585, 10, -4 },
{ -29931, 10, -4 },
{ -9238, 10, -4 },
{ -49585, 10, -4 },
{ -24793, 10, -4 },
{ -14377, 10, -4 },
{ 30046, 10, -4 },
{ 35415, 10, -4 },
{ 36891, 10, -4 },
{ 29589, 10, -4 },
{ 50785, 10, -4 },
{ 45415, 10, -4 },
{ 45415, 10, -4 },
{ 50785, 10, -4 },
{ 55785, 10, -4 },
{ 55785, 10, -4 },
{ 14589, 10, -4 },
{ 21492, 10, -4 },
{ 21241, 10, -4 },
{ 14339, 10, -4 },
{ -411, 10, -4 },
{ 6492, 10, -4 },
{ 3515, 10, -4 },
{ -39585, 10, -4 },
{ -39585, 10, -4 },
{ -36131, 10, -4 },
{ -3038, 10, -4 },
{ -55785, 10, -4 },
{ -49585, 10, -4 },
{ -49585, 10, -4 },
{ -27914, 10, -4 },
{ -11256, 10, -4 },
{ 3515, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
15,
15,
17,
17,
18,
18,
22,
23,
25
},
aid2 {
17,
19,
29,
19,
20,
18,
22,
20,
23,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 555, 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
80000000000000810000001E00100800000C0CC1980432C083C002008802255250008200002122
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,5,6,7,8-pentadeuterio-4-deuteriooxy-N-[3-(2,2,3,3,4,4,5,
5,6-nonadeuterio-1-piperidyl)propyl]-2-oxo-1-(1,1,2,2,2-pentadeuterioethyl)qui
noline-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,5,6,7,8-pentadeuterio-4-deuteriooxy-N-[3-(2,2,3,3,4,4,5,
5,6-nonadeuterio-1-piperidinyl)propyl]-2-oxo-1-(1,1,2,2,2-pentadeuterioethyl)-
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,5,6,7,8-pentadeuterio-4-deuteriooxy-N-[3-(
2,2,3,3,4,4,5,5,6-nonadeuteriopiperidin-1-yl)propyl]-2-oxo-1-(1,1,2,2,2-pentad
euterioethyl)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,5,6,7,8-pentadeuterio-4-deuteriooxy-N-[3-(2,2,3,3,4,4,5,
5,6-nonadeuteriopiperidin-1-yl)propyl]-2-oxo-1-(1,1,2,2,2-pentadeuterioethyl)q
uinoline-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,5,6,7,8-pentadeuterio-4-deuteriooxy-N-[3-(2,2,3,3,4,4,5,
5,6-nonadeuteriopiperidin-1-yl)propyl]-2-oxidanylidene-1-(1,1,2,2,2-pentadeute
rioethyl)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,5,6,7,8-pentadeuterio-4-deuteriooxy-2-keto-N-[3-(2,2,3,3
,4,4,5,5,6-nonadeuteriopiperidino)propyl]-1-(1,1,2,2,2-pentadeuterioethyl)quin
oline-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/C20H27N3O3/c1-2-23-16-10-5-4-9-15(16)18(24)17(20(
23)26)19(25)21-11-8-14-22-12-6-3-7-13-22/h4-5,9-10,24H,2-3,6-8,11-14H2,1H3,(H,
21,25)/i1D3,2D2,3D2,4D,5D,6D2,7D2,9D,10D,12D,13D2/hD2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LEGUCRHWIWNSMY-FDKODDASSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 31, 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 "377.33077665"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H27N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN1C2=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]C1C(C(C(C(N1CCCN([2H])C(=O)C2=C(C3=C(C(=C(C(=C3N(C2=O)
C([2H])([2H])C([2H])([2H])[2H])[2H])[2H])[2H])[2H])O[2H])([2H])[2H])([2H])[2H]
)([2H])[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 "377.33077665"
}
},
count {
heavy-atom 26,
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
}
}
}