PC-Compounds ::= {
{
id {
id cid 69911165
},
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
},
element {
cl,
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,
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,
7,
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 {
48,
10,
7,
31,
32,
10,
13,
35,
19,
20,
26,
27,
8,
10,
28,
9,
29,
30,
11,
12,
14,
33,
15,
34,
16,
19,
17,
36,
17,
37,
18,
38,
39,
20,
21,
40,
41,
22,
42,
23,
43,
24,
25,
26,
44,
27,
45,
46,
47
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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 3,
top 8,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
planar {
left 21,
ltop 18,
lbottom 42,
right 22,
rtop 23,
rbottom 43,
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
},
conformers {
{
x {
{ 100021, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 68112, 10, -4 },
{ 72097, 10, -4 },
{ 43301, 10, -4 },
{ 48671, 10, -4 },
{ 51962, 10, -4 },
{ 80021, 10, -4 },
{ 43301, 10, -4 },
{ 51962, 10, -4 },
{ 80021, 10, -4 },
{ 34641, 10, -4 },
{ 65991, 10, -4 },
{ 627, 10, -2 },
{ 48671, 10, -4 },
{ 25981, 10, -4 },
{ 3672, 10, -3 },
{ 1403, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 110021, 10, -4 }
},
y {
{ 587, 10, -2 },
{ 662, 10, -2 },
{ 862, 10, -2 },
{ 662, 10, -2 },
{ 412, 10, -2 },
{ 112, 10, -2 },
{ 812, 10, -2 },
{ 862, 10, -2 },
{ 962, 10, -2 },
{ 712, 10, -2 },
{ 1012, 10, -2 },
{ 1012, 10, -2 },
{ 562, 10, -2 },
{ 1112, 10, -2 },
{ 1112, 10, -2 },
{ 512, 10, -2 },
{ 1162, 10, -2 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 874, 10, -2 },
{ 80374, 10, -4 },
{ 87277, 10, -4 },
{ 831, 10, -2 },
{ 924, 10, -2 },
{ 981, 10, -2 },
{ 981, 10, -2 },
{ 693, 10, -2 },
{ 1143, 10, -2 },
{ 1143, 10, -2 },
{ 543, 10, -2 },
{ 1224, 10, -2 },
{ 543, 10, -2 },
{ 3, 10, 0 },
{ 393, 10, -2 },
{ 231, 10, -2 },
{ 324, 10, -2 },
{ 81, 10, -2 },
{ 243, 10, -2 },
{ 0, 10, 0 },
{ 587, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
9,
9,
11,
12,
13,
13,
14,
15,
16,
18,
21,
23,
23,
24,
25
},
aid2 {
19,
20,
26,
27,
3,
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 "2021.10.14"
},
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 { 455, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 6
},
{
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 '00000371E07BA0000400000000000000000000000000000000003C58
8000000000000001F000001E00100000000C28C19A043CC092C81000A802357754008280203112
2008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-amino-3-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]
propanamide;hydrochloride"
},
{
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 "(2S)-2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)-3-pyrid
inyl]propanamide;hydrochloride"
},
{
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 "(2S)-2-amino-3-phenyl-N-[5-(2-pyridin-4-ylet
henyl)pyridin-3-yl]propanamide;hydrochloride"
},
{
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 "(2S)-2-amino-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin-
3-yl]propanamide;hydrochloride"
},
{
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 "(2S)-2-azanyl-3-phenyl-N-[5-(2-pyridin-4-ylethenyl)pyridin
-3-yl]propanamide;hydrochloride"
},
{
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 "(2S)-2-amino-3-phenyl-N-[5-[2-(4-pyridyl)vinyl]-3-pyridyl]
propionamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H20N4O.ClH/c22-20(13-17-4-2-1-3-5-17)21(26)25-
19-12-18(14-24-15-19)7-6-16-8-10-23-11-9-16;/h1-12,14-15,20H,13,22H2,(H,25,26)
;1H/t20-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BMKCKNFNRZNWTI-BDQAORGHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "380.1403890"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H21ClN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "380.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CC(C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CN=CC(=C2)C=CC3=CC=NC=C3)N.Cl"
},
{
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 { 809, 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 "380.1403890"
}
},
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 2,
tautomers -1
}
}
}