PC-Compounds ::= {
{
id {
id cid 10152654
},
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,
62,
63
},
element {
s,
f,
f,
f,
f,
o,
o,
o,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
5,
6,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
36
},
aid2 {
7,
8,
33,
36,
19,
24,
24,
24,
16,
12,
16,
41,
15,
20,
45,
17,
13,
14,
17,
14,
37,
38,
39,
40,
16,
18,
42,
19,
43,
44,
21,
22,
23,
24,
46,
47,
48,
49,
50,
51,
52,
25,
26,
28,
53,
29,
54,
28,
29,
30,
55,
56,
31,
32,
34,
57,
35,
58,
34,
35,
59,
60,
61,
62,
63
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 10,
top 18,
bottom 16,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 23,
bottom 24,
below 46,
parity clockwise,
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,
62,
63
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 54641, 10, -4 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 66962, 10, -4 },
{ 76962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 65885, 10, -4 },
{ 61135, 10, -4 },
{ 82788, 10, -4 },
{ 78038, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 2732, 10, -3 },
{ 2112, 10, -3 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 5352, 10, -3 },
{ 4732, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 }
},
y {
{ -5, 10, 0 },
{ 6, 10, 0 },
{ 3, 10, 0 },
{ 3366, 10, -3 },
{ 1634, 10, -3 },
{ 5, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 4866, 10, -3 },
{ 4866, 10, -3 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -6, 10, 0 },
{ 54766, 10, -4 },
{ 4654, 10, -3 },
{ 4654, 10, -3 },
{ 54766, 10, -4 },
{ 288, 10, -2 },
{ 319, 10, -2 },
{ 41077, 10, -4 },
{ 34174, 10, -4 },
{ 219, 10, -2 },
{ 262, 10, -2 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ 438, 10, -2 },
{ 438, 10, -2 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
20,
23,
23,
25,
26,
27,
27,
30,
30,
31,
32,
33,
33
},
aid2 {
10,
10,
25,
26,
28,
29,
28,
29,
31,
32,
34,
35,
34,
35
}
}
}
}
}
},
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 { 934, 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 9
},
{
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 2
},
{
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 9
},
{
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 '00000371E07B31C04000000000000000000018000000000000003060
00000000000000014000001F04100000000CA8C1D814B20182C0000A980621521070C200002008
1008889988048808E032A0913194200860940088880F1880C00ED000000000000000A000000000
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)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2
,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide"
},
{
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)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2
,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide"
},
{
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)-N-(1-cyanocyclopropyl)-4-fluoro-4-methy
l-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]am
ino]pentanamide"
},
{
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)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2
,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide"
},
{
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)-N-(1-cyanocyclopropyl)-4-fluoranyl-4-methyl-2-[[(1S)-
2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanam
ide"
},
{
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)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2
,2-trifluoro-1-[4-(4-mesylphenyl)phenyl]ethyl]amino]valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)
12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-1
1,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FWIVDMJALNEADT-SFTDATJTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "525.17092555"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H27F4N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "525.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(CC(C(=O)NC1(CC1)C#N)NC(C2=CC=C(C=C2)C3=CC=C(C=C3)S(=
O)(=O)C)C(F)(F)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](C2=CC=C(C=C2)C3=CC=
C(C=C3)S(=O)(=O)C)C(F)(F)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 "2021.10.14"
},
value fval { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "525.17092555"
}
},
count {
heavy-atom 36,
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
}
}
}