PC-Compounds ::= {
{
id {
id cid 59883346
},
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
},
element {
f,
f,
f,
f,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
27,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
28,
28,
29,
29,
13,
17,
10,
13,
39,
17,
31,
51,
11,
13,
16,
33,
12,
17,
34,
14,
35,
36,
15,
37,
38,
18,
19,
20,
21,
40,
41,
42,
24,
43,
25,
44,
26,
45,
27,
46,
24,
25,
28,
26,
27,
29,
47,
48,
49,
50,
30,
32,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 16,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 12,
bottom 17,
below 34,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 73301, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 53301, 10, -4 },
{ 2, 10, 0 },
{ 44641, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 53301, 10, -4 },
{ 47101, 10, -4 },
{ 53301, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 44641, 10, -4 },
{ 38441, 10, -4 },
{ 44641, 10, -4 }
},
y {
{ -675, 10, -2 },
{ -575, 10, -2 },
{ 675, 10, -2 },
{ 575, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ -575, 10, -2 },
{ 575, 10, -2 },
{ -575, 10, -2 },
{ 175, 10, -2 },
{ 575, 10, -2 },
{ -187, 10, -2 },
{ 94, 10, -2 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -6, 10, -2 },
{ -12131, 10, -4 },
{ -206, 10, -2 },
{ -22869, 10, -4 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 63, 10, -2 },
{ -513, 10, -2 },
{ -575, 10, -2 },
{ -637, 10, -2 },
{ 22869, 10, -4 },
{ 206, 10, -2 },
{ 12131, 10, -4 },
{ 637, 10, -2 },
{ 575, 10, -2 },
{ 513, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
14,
14,
15,
15,
18,
19,
20,
21,
22,
22,
23,
23
},
aid2 {
16,
7,
18,
19,
20,
21,
24,
25,
26,
27,
24,
25,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 628, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B31C00000000000000000000000000000000000003060
00000000000000014000001F00100000000D28C19814320082C000008802215210000200002000
000888818800880860328091319420002096008888071888C08E40000000000000008000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-3-[4-(1,1-difluoroethyl)phenyl]-N-[(1S)-1-[[4-(1,1-di
fluoroethyl)phenyl]methyl]-2-(methylamino)-2-oxo-ethyl]-2-methyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-3-[4-(1,1-difluoroethyl)phenyl]-N-[(2S)-3-[4-(1,1-dif
luoroethyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-3-[4-(1,1-difluoroethyl)phenyl]-N-[(2S)-3-[4-(1,1-difluoroethyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2-me
thylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-3-[4-(1,1-difluoroethyl)phenyl]-N-[(2S)-3-[4-(1,1-dif
luoroethyl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-2-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-3-[4-[1,1-bis(fluoranyl)ethyl]phenyl]-N-[(2S)-3-[4-[1
,1-bis(fluoranyl)ethyl]phenyl]-1-(methylamino)-1-oxidanylidene-propan-2-yl]-2-
methyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-[(1S)-1-[4-(1,1-difluoroethyl)benzyl]-2-keto-2-(met
hylamino)ethyl]-3-[4-(1,1-difluoroethyl)phenyl]-2-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H28F4N2O2/c1-15(13-16-5-9-18(10-6-16)23(2,25)2
6)21(31)30-20(22(32)29-4)14-17-7-11-19(12-8-17)24(3,27)28/h5-12,15,20H,13-14H2
,1-4H3,(H,29,32)(H,30,31)/t15-,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HTFGIDDAOPRSQR-QRWLVFNGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.20869079"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H28F4N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CC1=CC=C(C=C1)C(C)(F)F)C(=O)NC(CC2=CC=C(C=C2)C(C)(F)F)C
(=O)NC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H](CC1=CC=C(C=C1)C(C)(F)F)C(=O)N[C@@H](CC2=CC=C(C=C2)C
(C)(F)F)C(=O)NC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 582, 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 "452.20869079"
}
},
count {
heavy-atom 32,
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
}
}
}