PC-Compounds ::= {
{
id {
id cid 69622811
},
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,
58
},
element {
f,
f,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
12,
12,
12,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34
},
aid2 {
30,
31,
11,
13,
16,
11,
13,
15,
10,
16,
38,
12,
18,
22,
32,
33,
11,
14,
35,
13,
36,
37,
39,
40,
41,
20,
21,
17,
19,
42,
43,
25,
26,
27,
28,
23,
44,
24,
45,
46,
47,
48,
29,
49,
29,
50,
32,
51,
33,
52,
31,
53,
30,
54,
55,
34,
34,
56,
57,
58
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 14,
bottom 11,
below 35,
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,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 40611, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 63301, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -475, 10, -2 },
{ -37, 10, -2 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ 6, 10, -2 },
{ -7869, 10, -4 },
{ -56, 10, -2 },
{ 2869, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 25, 10, -2 },
{ -37, 10, -2 },
{ 25, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 63, 10, -2 },
{ 306, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 537, 10, -2 },
{ 144, 10, -2 },
{ 387, 10, -2 },
{ -537, 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 {
9,
9,
10,
15,
15,
18,
18,
19,
19,
20,
21,
23,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
32,
33,
7,
20,
21,
25,
26,
27,
28,
23,
24,
29,
29,
32,
33,
31,
30,
34,
34
}
}
}
}
}
},
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 { 688, 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 7
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB1800000000000000000000000000000000000003C60
8000000000000001D000001F00100000000C28C19A0C3EC093C81000A802357754008280203102
2008D8A1B86498086072C0D5F1942408609620C8C8071888808E00000000000000000000000000
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-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[methyl(
4-pyridyl)amino]acetyl]-N-phenyl-propanamide"
},
{
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-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-N-[2-[me
thyl(pyridin-4-yl)amino]-1-oxoethyl]-N-phenylpropanamide"
},
{
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-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[methyl(pyridin-4-yl)amino]acetyl]-N-phenylpropanamide"
},
{
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-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[methyl(
pyridin-4-yl)amino]acetyl]-N-phenylpropanamide"
},
{
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-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]-N-[2-[m
ethyl(pyridin-4-yl)amino]ethanoyl]-N-phenyl-propanamide"
},
{
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-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[methyl(
4-pyridyl)amino]acetyl]-N-phenyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H24F2N4O3/c1-17(29-23(32)14-18-12-19(26)15-20(
27)13-18)25(34)31(22-6-4-3-5-7-22)24(33)16-30(2)21-8-10-28-11-9-21/h3-13,15,17
H,14,16H2,1-2H3,(H,29,32)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MTIMFYHUNSXIDK-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "466.18164696"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H24F2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)N(C1=CC=CC=C1)C(=O)CN(C)C2=CC=NC=C2)NC(=O)CC3=CC(=
CC(=C3)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)N(C1=CC=CC=C1)C(=O)CN(C)C2=CC=NC=C2)NC(=O)CC3
=CC(=CC(=C3)F)F"
},
{
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 { 826, 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 "466.18164696"
}
},
count {
heavy-atom 34,
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
}
}
}