PC-Compounds ::= {
{
id {
id cid 69911193
},
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
},
element {
o,
n,
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,
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,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
10,
7,
33,
34,
10,
13,
35,
19,
20,
26,
27,
7,
8,
28,
29,
10,
30,
9,
31,
32,
11,
12,
14,
36,
15,
37,
16,
19,
17,
38,
17,
39,
18,
40,
41,
20,
21,
42,
43,
22,
44,
23,
45,
24,
25,
26,
46,
27,
47,
48,
49
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 6,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
planar {
left 21,
ltop 18,
lbottom 44,
right 22,
rtop 23,
rbottom 45,
parity any,
type planar
}
},
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 77331, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 80622, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 49272, 10, -4 },
{ 31951, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ -5, 10, -1 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 169, 10, -2 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 312, 10, -2 },
{ 219, 10, -2 },
{ 81, 10, -2 },
{ 531, 10, -2 },
{ 288, 10, -2 },
{ 612, 10, -2 },
{ 369, 10, -2 },
{ -69, 10, -2 },
{ 531, 10, -2 },
{ -69, 10, -2 },
{ -312, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -288, 10, -2 },
{ -531, 10, -2 },
{ -369, 10, -2 },
{ -612, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
7,
9,
9,
11,
12,
13,
13,
14,
15,
16,
18,
21,
23,
23,
24,
25
},
aid2 {
19,
20,
26,
27,
2,
11,
12,
14,
15,
16,
19,
17,
17,
18,
20,
22,
24,
25,
26,
27
}
}
}
}
}
},
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 { 469, 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 4
},
{
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 2
},
{
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 '00000371E07BA0000000000000000000000000000000000000003C58
8000000000000001F000001E00100000000C28C19A043CC092C81000A802357754008280203112
2008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000000000000000000
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 "(2S)-2-amino-4-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]
butanamide"
},
{
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 "(2S)-2-amino-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)-3-pyrid
inyl]butanamide"
},
{
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 "(2S)-2-amino-4-phenyl-N-[5-(2-pyridin-4-ylet
henyl)pyridin-3-yl]butanamide"
},
{
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 "(2S)-2-amino-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-
3-yl]butanamide"
},
{
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 "(2S)-2-azanyl-4-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin
-3-yl]butanamide"
},
{
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 "(2S)-2-amino-4-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]
butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22N4O/c23-21(9-8-17-4-2-1-3-5-17)22(27)26-20-
14-19(15-25-16-20)7-6-18-10-12-24-13-11-18/h1-7,10-16,21H,8-9,23H2,(H,26,27)/t
21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BCJKRIDBZYPQBN-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "358.17936134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CCC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC[C@@H](C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N"
},
{
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 { 809, 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 "358.17936134"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}