PC-Compounds ::= {
{
id {
id cid 46046204
},
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
},
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,
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,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
10,
22,
6,
7,
10,
22,
24,
48,
26,
29,
8,
31,
32,
11,
12,
17,
18,
13,
14,
15,
16,
14,
33,
15,
34,
22,
35,
36,
37,
38,
23,
39,
40,
20,
41,
21,
42,
20,
21,
25,
43,
44,
45,
46,
47,
26,
49,
50,
51,
52,
53,
27,
28,
54,
30,
55,
30,
56,
57
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ 375, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ -325, 10, -2 },
{ -525, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 375, 10, -2 },
{ -75, 10, -2 },
{ 275, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 225, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 575, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ -375, 10, -2 },
{ 675, 10, -2 },
{ -475, 10, -2 },
{ -525, 10, -2 },
{ -625, 10, -2 },
{ -625, 10, -2 },
{ -675, 10, -2 },
{ 21674, 10, -4 },
{ 28577, 10, -4 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ -23326, 10, -4 },
{ -16423, 10, -4 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ 394, 10, -2 },
{ 394, 10, -2 },
{ 556, 10, -2 },
{ 556, 10, -2 },
{ 32869, 10, -4 },
{ 306, 10, -2 },
{ 22131, 10, -4 },
{ -356, 10, -2 },
{ -31674, 10, -4 },
{ -38577, 10, -4 },
{ 675, 10, -2 },
{ 737, 10, -2 },
{ 675, 10, -2 },
{ -494, 10, -2 },
{ -656, 10, -2 },
{ -656, 10, -2 },
{ -737, 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,
7,
7,
8,
8,
9,
9,
11,
12,
17,
18,
19,
19,
26,
27,
28,
29
},
aid2 {
26,
29,
11,
12,
17,
18,
14,
15,
14,
15,
20,
21,
20,
21,
27,
28,
30,
30
}
}
}
}
}
},
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 { 537, 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 "2021.10.14"
},
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 '00000371E07B30000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000C08C19E043EC093C81000A803357754008280203102
2008D8A13864980860F2C09591942008609600C8C8071888808E48000000000000009000000000
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-[4-[2-oxo-2-(2-pyridylmethylamino)ethyl]phenyl]-N-(p-tol
ylmethyl)propanamide"
},
{
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-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-pyridinylmethy
lamino)ethyl]phenyl]propanamide"
},
{
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-[(4-methylphenyl)methyl]-N-[4-[2-oxo-2-(py
ridin-2-ylmethylamino)ethyl]phenyl]propanamide"
},
{
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-[(4-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-2-ylmeth
ylamino)ethyl]phenyl]propanamide"
},
{
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-methylphenyl)methyl]-N-[4-[2-oxidanylidene-2-(pyridi
n-2-ylmethylamino)ethyl]phenyl]propanamide"
},
{
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-[4-[2-keto-2-(2-pyridylmethylamino)ethyl]phenyl]-N-(4-me
thylbenzyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H27N3O2/c1-3-25(30)28(18-21-9-7-19(2)8-10-21)2
3-13-11-20(12-14-23)16-24(29)27-17-22-6-4-5-15-26-22/h4-15H,3,16-18H2,1-2H3,(H
,27,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LZOIGOJVSYOCFI-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 { 33, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.21032711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H27N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)N(CC1=CC=C(C=C1)C)C2=CC=C(C=C2)CC(=O)NCC3=CC=CC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)N(CC1=CC=C(C=C1)C)C2=CC=C(C=C2)CC(=O)NCC3=CC=CC=N3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
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 "401.21032711"
}
},
count {
heavy-atom 30,
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
}
}
}