PC-Compounds ::= {
{
id {
id cid 70146843
},
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 {
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,
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,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29
},
aid2 {
27,
28,
12,
17,
18,
10,
12,
13,
11,
18,
37,
16,
25,
17,
44,
45,
14,
17,
30,
12,
15,
31,
16,
32,
33,
34,
35,
36,
38,
39,
40,
20,
19,
21,
41,
42,
22,
43,
23,
24,
26,
46,
28,
47,
27,
48,
26,
49,
50,
29,
29,
51
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 14,
bottom 17,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 15,
bottom 12,
below 31,
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 {
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 40611, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 75252, 10, -4 },
{ 49272, 10, -4 },
{ 6001, 10, -3 },
{ 89282, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -4655, 10, -3 },
{ -4655, 10, -3 },
{ 1845, 10, -3 },
{ 2845, 10, -3 },
{ -1655, 10, -3 },
{ 1845, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ 4345, 10, -3 },
{ 2845, 10, -3 },
{ 345, 10, -3 },
{ 1345, 10, -3 },
{ 1345, 10, -3 },
{ 3345, 10, -3 },
{ -155, 10, -3 },
{ 1845, 10, -3 },
{ 3345, 10, -3 },
{ -1155, 10, -3 },
{ -1655, 10, -3 },
{ 2845, 10, -3 },
{ -2655, 10, -3 },
{ 3345, 10, -3 },
{ -3155, 10, -3 },
{ -3155, 10, -3 },
{ 1845, 10, -3 },
{ 2845, 10, -3 },
{ -4155, 10, -3 },
{ -4155, 10, -3 },
{ -4655, 10, -3 },
{ 2535, 10, -3 },
{ -275, 10, -3 },
{ 8701, 10, -4 },
{ 8701, 10, -4 },
{ 28081, 10, -4 },
{ 3655, 10, -3 },
{ 38819, 10, -4 },
{ 155, 10, -3 },
{ -6919, 10, -4 },
{ -465, 10, -3 },
{ 3819, 10, -4 },
{ -10724, 10, -4 },
{ -17627, 10, -4 },
{ 3155, 10, -3 },
{ 4655, 10, -3 },
{ 4655, 10, -3 },
{ 3965, 10, -3 },
{ -2845, 10, -3 },
{ -2845, 10, -3 },
{ 1535, 10, -3 },
{ 3155, 10, -3 },
{ -5275, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
16,
20,
21,
21,
22,
23,
24,
25,
27,
28
},
aid2 {
16,
25,
6,
7,
20,
22,
23,
24,
26,
28,
27,
26,
29,
29
}
}
}
}
}
},
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 { 582, 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 6
},
{
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 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 '00000371E07BB1800000000000000000000000000000000000003C40
0000000000000001C000001F00100000000C28C19E0C3E8093C81000A803357754008280203102
2008D8A1B864980860F2C095B1942008609600C8C8071888808E00000000000000000000000000
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)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-2-[[2-(3,5-difl
uorophenyl)acetyl]amino]-N-(2-pyridylmethyl)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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[2-(3,5-difluoro
phenyl)-1-oxoethyl]amino]-N-(2-pyridinylmethyl)propanamide"
},
{
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)-N-[(2S)-1-amino-1-oxopropan-2-yl
]-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(pyridin-2-ylmethyl)propana
mide"
},
{
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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[[2-(3,5-difluoro
phenyl)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide"
},
{
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)-N-[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-2-[2-[3
,5-bis(fluoranyl)phenyl]ethanoylamino]-N-(pyridin-2-ylmethyl)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)-N-[(1S)-2-amino-2-keto-1-methyl-ethyl]-2-[[2-(3,5-dif
luorophenyl)acetyl]amino]-N-(2-pyridylmethyl)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/C20H22F2N4O3/c1-12(25-18(27)9-14-7-15(21)10-16(22
)8-14)20(29)26(13(2)19(23)28)11-17-5-3-4-6-24-17/h3-8,10,12-13H,9,11H2,1-2H3,(
H2,23,28)(H,25,27)/t12-,13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QZLAZOIZGBIJLX-STQMWFEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "404.16599690"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22F2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.4"
},
{
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(CC1=CC=CC=N1)C(C)C(=O)N)NC(=O)CC2=CC(=CC(=C2)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(CC1=CC=CC=N1)[C@@H](C)C(=O)N)NC(=O)CC2=CC(=
CC(=C2)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 { 105, 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 "404.16599690"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}