PC-Compounds ::= {
{
id {
id cid 46046085
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
11,
26,
11,
12,
13,
26,
27,
55,
28,
31,
7,
8,
11,
33,
9,
34,
35,
10,
36,
37,
10,
38,
39,
40,
41,
14,
42,
43,
15,
16,
20,
21,
18,
44,
19,
45,
18,
19,
22,
46,
47,
23,
48,
24,
49,
26,
50,
51,
25,
52,
25,
53,
54,
28,
56,
57,
29,
30,
58,
32,
59,
32,
60,
61
},
order {
double,
double,
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,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
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 {
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71391, 10, -4 },
{ 55211, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 68826, 10, -4 },
{ 74491, 10, -4 },
{ 77055, 10, -4 },
{ 49547, 10, -4 },
{ 52111, 10, -4 },
{ 74366, 10, -4 },
{ 67653, 10, -4 },
{ 58949, 10, -4 },
{ 52237, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 5135, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 23291, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ 29806, 10, -4 },
{ -10194, 10, -4 },
{ 29806, 10, -4 },
{ -25194, 10, -4 },
{ -45194, 10, -4 },
{ 44806, 10, -4 },
{ 50684, 10, -4 },
{ 50684, 10, -4 },
{ 60194, 10, -4 },
{ 60194, 10, -4 },
{ 34806, 10, -4 },
{ 34806, 10, -4 },
{ 19806, 10, -4 },
{ 29806, 10, -4 },
{ 14806, 10, -4 },
{ 14806, 10, -4 },
{ -194, 10, -4 },
{ 4806, 10, -4 },
{ 4806, 10, -4 },
{ 34806, 10, -4 },
{ 19806, 10, -4 },
{ -10194, 10, -4 },
{ 29806, 10, -4 },
{ 14806, 10, -4 },
{ 19806, 10, -4 },
{ -15194, 10, -4 },
{ -30194, 10, -4 },
{ -40194, 10, -4 },
{ -45194, 10, -4 },
{ -55194, 10, -4 },
{ -55194, 10, -4 },
{ -60194, 10, -4 },
{ 41991, 10, -4 },
{ 45314, 10, -4 },
{ 53205, 10, -4 },
{ 53205, 10, -4 },
{ 45314, 10, -4 },
{ 61483, 10, -4 },
{ 6636, 10, -3 },
{ 6636, 10, -3 },
{ 61483, 10, -4 },
{ 39555, 10, -4 },
{ 39555, 10, -4 },
{ 17906, 10, -4 },
{ 17906, 10, -4 },
{ 1706, 10, -4 },
{ 1706, 10, -4 },
{ 41006, 10, -4 },
{ 16706, 10, -4 },
{ -1602, 10, -3 },
{ -9118, 10, -4 },
{ 32906, 10, -4 },
{ 8606, 10, -4 },
{ 16706, 10, -4 },
{ -28294, 10, -4 },
{ -24368, 10, -4 },
{ -31271, 10, -4 },
{ -42094, 10, -4 },
{ -58294, 10, -4 },
{ -58294, 10, -4 },
{ -66394, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
13,
13,
14,
14,
15,
16,
17,
17,
20,
21,
23,
24,
28,
29,
30,
31
},
aid2 {
28,
31,
15,
16,
20,
21,
18,
19,
18,
19,
23,
24,
25,
25,
29,
30,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 59, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001800000003C60
8000000000000001D000001E00100000000D08C19E043CC093C81000A803357754008280203102
2008D8A13864980860F2C09591942008609600C8C8071888808E08000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-N-[4-[2-oxo-2-(2-pyridylmethylamino)ethyl]phenyl]
cyclopentanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[2-oxo-2-(2-pyridinylmethylamino)ethyl]phenyl]-N-(phe
nylmethyl)cyclopentanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-N-[4-[2-oxo-2-(pyridin-2-ylmethylam
ino)ethyl]phenyl]cyclopentanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-N-[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phen
yl]cyclopentanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[4-[2-oxidanylidene-2-(pyridin-2-ylmethylamino)ethyl]phe
nyl]-N-(phenylmethyl)cyclopentanecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-N-[4-[2-keto-2-(2-pyridylmethylamino)ethyl]phenyl
]cyclopentanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H29N3O2/c31-26(29-19-24-12-6-7-17-28-24)18-21-
13-15-25(16-14-21)30(20-22-8-2-1-3-9-22)27(32)23-10-4-5-11-23/h1-3,6-9,12-17,2
3H,4-5,10-11,18-20H2,(H,29,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GPMRCTPAFKJJIR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.22597718"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H29N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C1)C(=O)N(CC2=CC=CC=C2)C3=CC=C(C=C3)CC(=O)NCC4=CC=CC
=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C1)C(=O)N(CC2=CC=CC=C2)C3=CC=C(C=C3)CC(=O)NCC4=CC=CC
=N4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 623, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.22597718"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}