PC-Compounds ::= {
{
id {
id cid 69622926
},
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,
59,
60,
61
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34,
35
},
aid2 {
33,
34,
12,
16,
21,
10,
14,
39,
12,
16,
43,
15,
21,
46,
19,
31,
11,
12,
36,
13,
37,
38,
17,
18,
19,
40,
41,
16,
20,
42,
22,
44,
23,
45,
26,
47,
48,
49,
24,
25,
52,
25,
53,
27,
50,
51,
54,
28,
55,
29,
30,
32,
56,
34,
57,
33,
58,
32,
59,
60,
35,
35,
61
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
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 11,
bottom 12,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 20,
bottom 16,
below 42,
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,
59,
60,
61
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 66592, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 77331, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 40611, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -625, 10, -2 },
{ -625, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ 575, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ -625, 10, -2 },
{ 206, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 306, 10, -2 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ -187, 10, -2 },
{ -6, 10, -2 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -144, 10, -2 },
{ -22869, 10, -4 },
{ -206, 10, -2 },
{ -12131, 10, -4 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ 444, 10, -2 },
{ 606, 10, -2 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ 606, 10, -2 },
{ 687, 10, -2 },
{ -687, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
13,
13,
15,
17,
18,
19,
22,
23,
26,
27,
27,
28,
29,
30,
31,
33,
34
},
aid2 {
19,
31,
6,
17,
18,
8,
22,
23,
26,
25,
25,
28,
29,
30,
32,
34,
33,
32,
35,
35
}
}
}
}
}
},
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 { 694, 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 3
},
{
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 10
},
{
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
8000000000000001D000001F00100000000C28C19E0C3E8092C81000A803357754008280203102
2008D8A1B864980860F2C095B1942008609620C8C8071888808E00000000000000000000000000
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-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propan
oyl]-3-phenyl-2-(2-pyridylmethylamino)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)-2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-
1-oxopropyl]-3-phenyl-2-(2-pyridinylmethylamino)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)-2-[[2-(3,5-difluoropheny
l)acetyl]amino]propanoyl]-3-phenyl-2-(pyridin-2-ylmethylamino)propanamide"
},
{
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)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propan
oyl]-3-phenyl-2-(pyridin-2-ylmethylamino)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)-2-[2-[3,5-bis(fluoranyl)phenyl]ethanoylamino]
propanoyl]-3-phenyl-2-(pyridin-2-ylmethylamino)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-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propan
oyl]-3-phenyl-2-(2-pyridylmethylamino)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/C26H26F2N4O3/c1-17(31-24(33)14-19-11-20(27)15-21(
28)12-19)25(34)32-26(35)23(13-18-7-3-2-4-8-18)30-16-22-9-5-6-10-29-22/h2-12,15
,17,23,30H,13-14,16H2,1H3,(H,31,33)(H,32,34,35)/t17-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GEFRTXOMGQASRM-SBUREZEXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "480.19729703"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H26F2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.5"
},
{
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)NC(=O)C(CC1=CC=CC=C1)NCC2=CC=CC=N2)NC(=O)CC3=CC(=C
C(=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)NC(=O)[C@H](CC1=CC=CC=C1)NCC2=CC=CC=N2)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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.19729703"
}
},
count {
heavy-atom 35,
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
}
}
}