PC-Compounds ::= {
{
id {
id cid 70178255
},
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
},
element {
cl,
cl,
cl,
o,
o,
n,
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
62,
63,
64,
15,
19,
11,
14,
41,
12,
42,
43,
15,
16,
45,
19,
21,
50,
27,
30,
13,
15,
35,
13,
14,
36,
37,
38,
39,
40,
17,
19,
44,
18,
46,
47,
20,
48,
49,
22,
23,
24,
27,
25,
51,
26,
52,
28,
53,
29,
54,
29,
55,
56,
30,
31,
57,
32,
33,
58,
34,
59,
34,
60,
61
},
order {
single,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 13,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 14,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 19,
bottom 17,
below 44,
parity counterclockwise,
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
},
conformers {
{
x {
{ 8615, 10, -3 },
{ 0, 10, 0 },
{ 8615, 10, -3 },
{ 114102, 10, -4 },
{ 88121, 10, -4 },
{ 123807, 10, -4 },
{ 148534, 10, -4 },
{ 105441, 10, -4 },
{ 79461, 10, -4 },
{ 6214, 10, -3 },
{ 122762, 10, -4 },
{ 138589, 10, -4 },
{ 131897, 10, -4 },
{ 133589, 10, -4 },
{ 114102, 10, -4 },
{ 96781, 10, -4 },
{ 96781, 10, -4 },
{ 105441, 10, -4 },
{ 88121, 10, -4 },
{ 105441, 10, -4 },
{ 708, 10, -2 },
{ 96781, 10, -4 },
{ 114102, 10, -4 },
{ 6214, 10, -3 },
{ 96781, 10, -4 },
{ 114102, 10, -4 },
{ 708, 10, -2 },
{ 5348, 10, -3 },
{ 105441, 10, -4 },
{ 5348, 10, -3 },
{ 4454, 10, -3 },
{ 4454, 10, -3 },
{ 3548, 10, -3 },
{ 3548, 10, -3 },
{ 117562, 10, -4 },
{ 141965, 10, -4 },
{ 136913, 10, -4 },
{ 128797, 10, -4 },
{ 131673, 10, -4 },
{ 139253, 10, -4 },
{ 1192, 10, -2 },
{ 152178, 10, -4 },
{ 151056, 10, -4 },
{ 102151, 10, -4 },
{ 105441, 10, -4 },
{ 94661, 10, -4 },
{ 90675, 10, -4 },
{ 107562, 10, -4 },
{ 111547, 10, -4 },
{ 79461, 10, -4 },
{ 91412, 10, -4 },
{ 119471, 10, -4 },
{ 6214, 10, -3 },
{ 91412, 10, -4 },
{ 119471, 10, -4 },
{ 7617, 10, -3 },
{ 105441, 10, -4 },
{ 44612, 10, -4 },
{ 44612, 10, -4 },
{ 30122, 10, -4 },
{ 30122, 10, -4 },
{ 9615, 10, -3 },
{ 1, 10, 0 },
{ 9615, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 61511, 10, -4 },
{ 25153, 10, -4 },
{ 86852, 10, -4 },
{ 61852, 10, -4 },
{ 61907, 10, -4 },
{ 69534, 10, -4 },
{ 71852, 10, -4 },
{ 76852, 10, -4 },
{ 56852, 10, -4 },
{ 71852, 10, -4 },
{ 68488, 10, -4 },
{ 7592, 10, -3 },
{ 59828, 10, -4 },
{ 76852, 10, -4 },
{ 76852, 10, -4 },
{ 86852, 10, -4 },
{ 91852, 10, -4 },
{ 71852, 10, -4 },
{ 101852, 10, -4 },
{ 71852, 10, -4 },
{ 106852, 10, -4 },
{ 106852, 10, -4 },
{ 76852, 10, -4 },
{ 116852, 10, -4 },
{ 116852, 10, -4 },
{ 61852, 10, -4 },
{ 71852, 10, -4 },
{ 121852, 10, -4 },
{ 61852, 10, -4 },
{ 77199, 10, -4 },
{ 56506, 10, -4 },
{ 7206, 10, -3 },
{ 61644, 10, -4 },
{ 68476, 10, -4 },
{ 63288, 10, -4 },
{ 79564, 10, -4 },
{ 81289, 10, -4 },
{ 53931, 10, -4 },
{ 57306, 10, -4 },
{ 57758, 10, -4 },
{ 64518, 10, -4 },
{ 75198, 10, -4 },
{ 79952, 10, -4 },
{ 65652, 10, -4 },
{ 92678, 10, -4 },
{ 85776, 10, -4 },
{ 86026, 10, -4 },
{ 92929, 10, -4 },
{ 83052, 10, -4 },
{ 103752, 10, -4 },
{ 103752, 10, -4 },
{ 83052, 10, -4 },
{ 119952, 10, -4 },
{ 119952, 10, -4 },
{ 58752, 10, -4 },
{ 128052, 10, -4 },
{ 83398, 10, -4 },
{ 50306, 10, -4 },
{ 75181, 10, -4 },
{ 58524, 10, -4 },
{ 0, 10, 0 },
{ 61511, 10, -4 },
{ 25153, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
16,
20,
20,
21,
21,
22,
23,
24,
25,
26,
28,
28,
30,
31,
32,
33
},
aid2 {
27,
30,
15,
7,
8,
22,
23,
24,
27,
25,
26,
28,
29,
29,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 609, 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 5
},
{
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 7
},
{
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 7
},
{
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 '00000371E07BB0000600000000000000000000000001600000003C60
80000000000000B1F400001E00100000000C28C19E043CC0F2C81000A803357754008280203112
2008D8A1B874980860F2C0D1B1942008609600C8C8071C89808E00000000000200000000000000
040000000000000000'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,4R)-4-amino-N-[(1R)-3-phenyl-1-(3-quinolylcarbamoyl)pr
opyl]pyrrolidine-2-carboxamide;trihydrochloride"
},
{
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,4R)-4-amino-N-[(2R)-1-oxo-4-phenyl-1-(3-quinolinylamin
o)butan-2-yl]-2-pyrrolidinecarboxamide;trihydrochloride"
},
{
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,4R)-4-amino-N-[(2R)-1-oxo-
4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide;trihydroch
loride"
},
{
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,4R)-4-amino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylami
no)butan-2-yl]pyrrolidine-2-carboxamide;trihydrochloride"
},
{
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,4R)-4-azanyl-N-[(2R)-1-oxidanylidene-4-phenyl-1-(quino
lin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide;trihydrochloride"
},
{
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,4R)-4-amino-N-[(1R)-3-phenyl-1-(3-quinolylcarbamoyl)pr
opyl]pyrrolidine-2-carboxamide;trihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H27N5O2.3ClH/c25-18-13-22(26-14-18)24(31)29-21
(11-10-16-6-2-1-3-7-16)23(30)28-19-12-17-8-4-5-9-20(17)27-15-19;;;/h1-9,12,15,
18,21-22,26H,10-11,13-14,25H2,(H,28,30)(H,29,31);3*1H/t18-,21-,22+;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GBSVZEAXRWTMOG-AHTIYXKASA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.146508"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30Cl3N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CNC1C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)N.
Cl.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@H](CN[C@@H]1C(=O)N[C@H](CCC2=CC=CC=C2)C(=O)NC3=CC4=CC
=CC=C4N=C3)N.Cl.Cl.Cl"
},
{
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 { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.146508"
}
},
count {
heavy-atom 34,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}