PC-Compounds ::= {
{
id {
id cid 70177870
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
13,
17,
10,
11,
39,
13,
14,
42,
12,
44,
45,
17,
19,
50,
22,
32,
9,
11,
12,
33,
10,
34,
35,
13,
36,
37,
38,
40,
41,
15,
17,
43,
16,
46,
47,
18,
48,
49,
20,
21,
22,
23,
24,
51,
25,
52,
26,
28,
53,
27,
54,
27,
55,
29,
30,
56,
29,
57,
58,
31,
59,
32,
60,
61
},
order {
double,
double,
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,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 13,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 17,
bottom 15,
below 43,
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
},
conformers {
{
x {
{ 65804, 10, -4 },
{ 57144, 10, -4 },
{ 39348, 10, -4 },
{ 57144, 10, -4 },
{ 23644, 10, -4 },
{ 74464, 10, -4 },
{ 92064, 10, -4 },
{ 37657, 10, -4 },
{ 47438, 10, -4 },
{ 48484, 10, -4 },
{ 32657, 10, -4 },
{ 3359, 10, -3 },
{ 57144, 10, -4 },
{ 65804, 10, -4 },
{ 74464, 10, -4 },
{ 74464, 10, -4 },
{ 65804, 10, -4 },
{ 83125, 10, -4 },
{ 74464, 10, -4 },
{ 91785, 10, -4 },
{ 83125, 10, -4 },
{ 83125, 10, -4 },
{ 65804, 10, -4 },
{ 100445, 10, -4 },
{ 91785, 10, -4 },
{ 83125, 10, -4 },
{ 100445, 10, -4 },
{ 65804, 10, -4 },
{ 74464, 10, -4 },
{ 92064, 10, -4 },
{ 101125, 10, -4 },
{ 101125, 10, -4 },
{ 41559, 10, -4 },
{ 48086, 10, -4 },
{ 53638, 10, -4 },
{ 48159, 10, -4 },
{ 28508, 10, -4 },
{ 27641, 10, -4 },
{ 38059, 10, -4 },
{ 33157, 10, -4 },
{ 39605, 10, -4 },
{ 51774, 10, -4 },
{ 65804, 10, -4 },
{ 21122, 10, -4 },
{ 2, 10, 0 },
{ 8057, 10, -3 },
{ 76585, 10, -4 },
{ 68359, 10, -4 },
{ 72344, 10, -4 },
{ 79834, 10, -4 },
{ 91785, 10, -4 },
{ 77755, 10, -4 },
{ 60435, 10, -4 },
{ 105814, 10, -4 },
{ 91785, 10, -4 },
{ 105814, 10, -4 },
{ 60435, 10, -4 },
{ 74464, 10, -4 },
{ 91992, 10, -4 },
{ 106482, 10, -4 },
{ 106482, 10, -4 }
},
y {
{ -18739, 10, -4 },
{ 16261, 10, -4 },
{ -14671, 10, -4 },
{ -3739, 10, -4 },
{ -40944, 10, -4 },
{ 16261, 10, -4 },
{ 25915, 10, -4 },
{ -30763, 10, -4 },
{ -28684, 10, -4 },
{ -18739, 10, -4 },
{ -22103, 10, -4 },
{ -39899, 10, -4 },
{ -13739, 10, -4 },
{ 1261, 10, -4 },
{ -3739, 10, -4 },
{ -13739, 10, -4 },
{ 11261, 10, -4 },
{ -18739, 10, -4 },
{ 26261, 10, -4 },
{ -13739, 10, -4 },
{ -28739, 10, -4 },
{ 31261, 10, -4 },
{ 31261, 10, -4 },
{ -18739, 10, -4 },
{ -33739, 10, -4 },
{ 41261, 10, -4 },
{ -28739, 10, -4 },
{ 41261, 10, -4 },
{ 46261, 10, -4 },
{ 46608, 10, -4 },
{ 41469, 10, -4 },
{ 31053, 10, -4 },
{ -35581, 10, -4 },
{ -3485, 10, -3 },
{ -28684, 10, -4 },
{ -12547, 10, -4 },
{ -17495, 10, -4 },
{ -25747, 10, -4 },
{ -8607, 10, -4 },
{ -46084, 10, -4 },
{ -41398, 10, -4 },
{ -639, 10, -4 },
{ -4939, 10, -4 },
{ -46608, 10, -4 },
{ -35928, 10, -4 },
{ -4815, 10, -4 },
{ 2087, 10, -4 },
{ -12662, 10, -4 },
{ -19565, 10, -4 },
{ 13161, 10, -4 },
{ -7539, 10, -4 },
{ -31839, 10, -4 },
{ 28161, 10, -4 },
{ -15639, 10, -4 },
{ -39939, 10, -4 },
{ -31839, 10, -4 },
{ 44361, 10, -4 },
{ 52461, 10, -4 },
{ 52807, 10, -4 },
{ 4459, 10, -3 },
{ 27932, 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 {
7,
7,
8,
10,
14,
18,
18,
19,
19,
20,
21,
22,
23,
24,
25,
26,
26,
28,
30,
31
},
aid2 {
22,
32,
12,
13,
4,
20,
21,
22,
23,
24,
25,
26,
28,
27,
27,
29,
30,
29,
31,
32
}
}
}
}
}
},
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 { 624, 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 4
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C60
80000000000000B1F400001E00100000000D28C19E043CC0F2C81000A803357754008280203112
2008D8A1B874980860F2C0D1B1942008609600C8C8071889808E00000040000200200000008000
040040000000000000'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 "(2R,4R)-4-(aminomethyl)-N-[(1R)-3-phenyl-1-(8-quinolylcarb
amoyl)propyl]pyrrolidine-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 "(2R,4R)-4-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(8-quinol
inylamino)butan-2-yl]-2-pyrrolidinecarboxamide"
},
{
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 "(2R,4R)-4-(aminomethyl)-N-[(2R
)-1-oxo-4-phenyl-1-(quinolin-8-ylamino)butan-2-yl]pyrrolidine-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 "(2R,4R)-4-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin
-8-ylamino)butan-2-yl]pyrrolidine-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 "(2R,4R)-4-(aminomethyl)-N-[(2R)-1-oxidanylidene-4-phenyl-1
-(quinolin-8-ylamino)butan-2-yl]pyrrolidine-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 "(2R,4R)-4-(aminomethyl)-N-[(1R)-3-phenyl-1-(8-quinolylcarb
amoyl)propyl]pyrrolidine-2-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/C25H29N5O2/c26-15-18-14-22(28-16-18)25(32)30-21(1
2-11-17-6-2-1-3-7-17)24(31)29-20-10-4-8-19-9-5-13-27-23(19)20/h1-10,13,18,21-2
2,28H,11-12,14-16,26H2,(H,29,31)(H,30,32)/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 "AHVBTJWRGJOPSC-STZQEDGTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "431.23212518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.5"
},
{
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=CC=CC4=C3N=CC=C4)CN"
},
{
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=CC=CC4
=C3N=CC=C4)CN"
},
{
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 "431.23212518"
}
},
count {
heavy-atom 32,
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 1,
tautomers -1
}
}
}