PC-Compounds ::= {
{
id {
id cid 46046051
},
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
},
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,
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,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
8,
22,
8,
9,
10,
22,
26,
54,
27,
30,
7,
11,
12,
32,
8,
33,
34,
13,
35,
36,
14,
15,
37,
38,
39,
40,
41,
42,
20,
21,
17,
43,
18,
44,
17,
18,
19,
45,
46,
22,
47,
48,
23,
49,
24,
50,
25,
51,
25,
52,
53,
27,
55,
56,
28,
29,
57,
31,
58,
31,
59,
60
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 66592, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ 425, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -475, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ -175, 10, -2 },
{ 575, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ -625, 10, -2 },
{ 356, 10, -2 },
{ 2275, 10, -3 },
{ 2275, 10, -3 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 444, 10, -2 },
{ 444, 10, -2 },
{ 606, 10, -2 },
{ 606, 10, -2 },
{ 687, 10, -2 },
{ -306, 10, -2 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ -444, 10, -2 },
{ -606, 10, -2 },
{ -606, 10, -2 },
{ -687, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
10,
10,
13,
13,
14,
15,
16,
16,
20,
21,
23,
24,
27,
28,
29,
30
},
aid2 {
27,
30,
14,
15,
20,
21,
17,
18,
17,
18,
23,
24,
25,
25,
28,
29,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.05.05"
},
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 { 551, 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 3
},
{
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 1
},
{
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 9
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000D08C19E043EC093C81000A803357754008280203102
2008D8A13864980860F2C09591942008609600C8C8071888808E08000000000000001000000000
000000000000000000'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-benzyl-3-methyl-N-[4-[2-oxo-2-(2-pyridylmethylamino)ethy
l]phenyl]butanamide"
},
{
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 "3-methyl-N-[4-[2-oxo-2-(2-pyridinylmethylamino)ethyl]pheny
l]-N-(phenylmethyl)butanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-benzyl-3-methyl-N-[4-[2-oxo-2-(pyridin-2-y
lmethylamino)ethyl]phenyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-benzyl-3-methyl-N-[4-[2-oxo-2-(pyridin-2-ylmethylamino)e
thyl]phenyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-methyl-N-[4-[2-oxidanylidene-2-(pyridin-2-ylmethylamino)
ethyl]phenyl]-N-(phenylmethyl)butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-benzyl-N-[4-[2-keto-2-(2-pyridylmethylamino)ethyl]phenyl
]-3-methyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H29N3O2/c1-20(2)16-26(31)29(19-22-8-4-3-5-9-22
)24-13-11-21(12-14-24)17-25(30)28-18-23-10-6-7-15-27-23/h3-15,20H,16-19H2,1-2H
3,(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BQQWWTCVOBHPPK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 37, 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 "415.22597718"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H29N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)CC(=O)NCC3=CC=CC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC(=O)N(CC1=CC=CC=C1)C2=CC=C(C=C2)CC(=O)NCC3=CC=CC=N3"
},
{
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 { 623, 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 "415.22597718"
}
},
count {
heavy-atom 31,
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
}
}
}