PC-Compounds ::= {
{
id {
id cid 52518011
},
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
},
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
9,
20,
6,
9,
10,
8,
21,
11,
20,
38,
7,
8,
29,
12,
13,
14,
11,
30,
31,
32,
33,
34,
15,
35,
16,
36,
19,
37,
17,
39,
17,
40,
41,
20,
22,
42,
43,
23,
44,
23,
45,
24,
25,
46,
26,
47,
27,
48,
28,
49,
28,
50,
51
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 8,
bottom 7,
below 29,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 31951, 10, -4 },
{ 57932, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ 425, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ 113, 10, -2 },
{ 12131, 10, -4 },
{ 206, 10, -2 },
{ 22869, 10, -4 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ 237, 10, -2 },
{ -6, 10, -2 },
{ 294, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ -87, 10, -2 },
{ -6, 10, -2 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 537, 10, -2 },
{ -213, 10, -2 },
{ -456, 10, -2 },
{ -294, 10, -2 },
{ -537, 10, -2 },
{ -456, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
7,
8,
12,
13,
14,
15,
16,
19,
21,
22,
22,
24,
25,
26,
27
},
aid2 {
8,
21,
3,
12,
13,
14,
15,
16,
19,
17,
17,
23,
23,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 498, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07B30000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000C28C19E043E8093C81000A803357754008280203102
2008D8A1B864980860F2C095B1942008609600C8C8071888C08E00000000000000000000000000
000000000000000000'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 "N-[2-[methyl-[(R)-phenyl(2-pyridyl)methyl]amino]-2-oxo-eth
yl]-2-phenyl-acetamide"
},
{
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 "N-[2-[methyl-[(R)-phenyl(2-pyridinyl)methyl]amino]-2-oxoet
hyl]-2-phenylacetamide"
},
{
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 "N-[2-[methyl-[(R)-phenyl(pyridin-2-yl)methyl
]amino]-2-oxoethyl]-2-phenylacetamide"
},
{
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 "N-[2-[methyl-[(R)-phenyl(pyridin-2-yl)methyl]amino]-2-oxoe
thyl]-2-phenylacetamide"
},
{
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 "N-[2-[methyl-[(R)-phenyl(pyridin-2-yl)methyl]amino]-2-oxid
anylidene-ethyl]-2-phenyl-ethanamide"
},
{
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 "N-[2-keto-2-[methyl-[(R)-phenyl(2-pyridyl)methyl]amino]eth
yl]-2-phenyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H23N3O2/c1-26(22(28)17-25-21(27)16-18-10-4-2-5
-11-18)23(19-12-6-3-7-13-19)20-14-8-9-15-24-20/h2-15,23H,16-17H2,1H3,(H,25,27)
/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NGWCKCXFPJLWQJ-HSZRJFAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "373.17902698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C(C1=CC=CC=C1)C2=CC=CC=N2)C(=O)CNC(=O)CC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN([C@H](C1=CC=CC=C1)C2=CC=CC=N2)C(=O)CNC(=O)CC3=CC=CC=C3"
},
{
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 { 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 "373.17902698"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}