PC-Compounds ::= {
{
id {
id cid 40572477
},
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
},
element {
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,
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,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25
},
aid2 {
7,
5,
8,
27,
7,
12,
32,
11,
24,
6,
7,
26,
9,
10,
11,
28,
29,
13,
30,
14,
31,
18,
16,
17,
15,
33,
15,
34,
37,
20,
35,
21,
36,
22,
38,
20,
21,
23,
39,
40,
25,
41,
42,
43,
44,
25,
45,
46
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 7,
bottom 6,
below 26,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 40611, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -5, 10, -1 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 162, 10, -2 },
{ 119, 10, -2 },
{ 23923, 10, -4 },
{ 30826, 10, -4 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ -19, 10, -2 },
{ 119, 10, -2 },
{ 362, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ 281, 10, -2 },
{ 431, 10, -2 },
{ -331, 10, -2 },
{ -331, 10, -2 },
{ 512, 10, -2 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 269, 10, -2 },
{ 431, 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,
5,
6,
6,
9,
10,
11,
12,
12,
13,
14,
16,
17,
18,
19,
19,
22,
24
},
aid2 {
11,
24,
2,
9,
10,
13,
14,
18,
16,
17,
15,
15,
20,
21,
22,
20,
21,
25,
25
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 4, 10, 2 }
},
{
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 2
},
{
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 6
},
{
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 '00000371E07B20000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000C28C19E043EC092C81000A803357754008280203102
2008D8A1B864980860F2C095B1942008609400C8C8071888808E08000000000000001000000000
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 "(2R)-2-phenyl-N-(p-tolyl)-2-(2-pyridylmethylamino)acetamide"
},
{
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 "(2R)-N-(4-methylphenyl)-2-phenyl-2-(2-pyridinylmethylamino
)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-methylphenyl)-2-phenyl-2-(pyridin-
2-ylmethylamino)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-methylphenyl)-2-phenyl-2-(pyridin-2-ylmethylamin
o)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-methylphenyl)-2-phenyl-2-(pyridin-2-ylmethylamin
o)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-phenyl-N-(p-tolyl)-2-(2-pyridylmethylamino)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H21N3O/c1-16-10-12-18(13-11-16)24-21(25)20(17-
7-3-2-4-8-17)23-15-19-9-5-6-14-22-19/h2-14,20,23H,15H2,1H3,(H,24,25)/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WBVIBVAHXRJCQU-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "331.168462302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H21N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "331.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)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 "CC1=CC=C(C=C1)NC(=O)[C@@H](C2=CC=CC=C2)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 { 54, 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 "331.168462302"
}
},
count {
heavy-atom 25,
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
}
}
}