PC-Compounds ::= {
{
id {
id cid 10120522
},
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,
64,
65,
66,
67,
68,
69
},
element {
f,
f,
f,
f,
f,
f,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
17,
18,
18,
19,
19,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
37,
37,
38,
38,
38,
39,
39,
40
},
aid2 {
35,
35,
35,
36,
36,
36,
12,
49,
20,
14,
15,
16,
20,
21,
29,
16,
25,
13,
14,
41,
15,
42,
43,
44,
45,
46,
47,
18,
19,
20,
23,
24,
22,
48,
27,
28,
22,
25,
26,
50,
51,
52,
53,
54,
55,
56,
32,
34,
30,
57,
31,
58,
59,
60,
61,
33,
36,
33,
35,
37,
38,
62,
39,
63,
40,
64,
65,
66,
67,
40,
68,
69
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 14,
bottom 13,
below 41,
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,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 58301, 10, -4 },
{ 71962, 10, -4 },
{ 68301, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 43763, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 46551, 10, -4 },
{ 62731, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 52456, 10, -4 },
{ 65706, 10, -4 },
{ 58993, 10, -4 },
{ 40887, 10, -4 },
{ 43451, 10, -4 },
{ 65831, 10, -4 },
{ 68395, 10, -4 },
{ 68671, 10, -4 },
{ 46285, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 29781, 10, -4 },
{ 35981, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 45981, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ -61401, 10, -4 },
{ -57741, 10, -4 },
{ -44081, 10, -4 },
{ -57741, 10, -4 },
{ -61401, 10, -4 },
{ -44081, 10, -4 },
{ 55737, 10, -4 },
{ -7741, 10, -4 },
{ 32259, 10, -4 },
{ -7741, 10, -4 },
{ 17259, 10, -4 },
{ 47647, 10, -4 },
{ 47647, 10, -4 },
{ 38137, 10, -4 },
{ 38137, 10, -4 },
{ 22259, 10, -4 },
{ -22741, 10, -4 },
{ 17259, 10, -4 },
{ -32741, 10, -4 },
{ -12741, 10, -4 },
{ 2259, 10, -4 },
{ 7259, 10, -4 },
{ -22741, 10, -4 },
{ -22741, 10, -4 },
{ 7259, 10, -4 },
{ 2259, 10, -4 },
{ -37741, 10, -4 },
{ -37741, 10, -4 },
{ -12741, 10, -4 },
{ -47741, 10, -4 },
{ -47741, 10, -4 },
{ 7259, 10, -4 },
{ -52741, 10, -4 },
{ -7741, 10, -4 },
{ -52741, 10, -4 },
{ -52741, 10, -4 },
{ 2259, 10, -4 },
{ 17259, 10, -4 },
{ -12741, 10, -4 },
{ -7741, 10, -4 },
{ 53172, 10, -4 },
{ 48936, 10, -4 },
{ 53813, 10, -4 },
{ 40658, 10, -4 },
{ 32767, 10, -4 },
{ 32767, 10, -4 },
{ 40658, 10, -4 },
{ 20359, 10, -4 },
{ 61401, 10, -4 },
{ -28941, 10, -4 },
{ -22741, 10, -4 },
{ -16541, 10, -4 },
{ -16541, 10, -4 },
{ -22741, 10, -4 },
{ -28941, 10, -4 },
{ 4159, 10, -4 },
{ -34641, 10, -4 },
{ -34641, 10, -4 },
{ -1811, 10, -3 },
{ -15841, 10, -4 },
{ -7372, 10, -4 },
{ -58941, 10, -4 },
{ -10841, 10, -4 },
{ 5359, 10, -4 },
{ 17259, 10, -4 },
{ 23459, 10, -4 },
{ 17259, 10, -4 },
{ -18941, 10, -4 },
{ -10841, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
16,
18,
19,
19,
21,
21,
26,
26,
27,
28,
30,
31,
32,
34,
37,
39
},
aid2 {
16,
25,
7,
18,
22,
27,
28,
22,
25,
32,
34,
30,
31,
33,
33,
37,
39,
40,
40
}
}
}
}
}
},
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 { 859, 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 10
},
{
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 5
},
{
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 '00000371E07B31C00000000000000000000000000001600000003C60
8000000000000001D000001F00000800000E1CE19A163FF093081200A802377774008280293112
2009D8213874988A7072C09D919460086A8602D8C8271888C08F80000200001000000000040000
200000000000000000'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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(3R)-3-hydroxypyr
rolidin-1-yl]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(3R)-3-hydroxy-1-
pyrrolidinyl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(3R
)-3-hydroxypyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethy
lpropanamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(3R)-3-hydroxypyr
rolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide"
},
{
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 "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-me
thylphenyl)-6-[(3R)-3-oxidanylpyrrolidin-1-yl]pyridin-3-yl]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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(3R)-3-hydroxypyr
rolidino]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-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/C29H29F6N3O2/c1-17-7-5-6-8-22(17)23-14-25(38-10-9
-21(39)16-38)36-15-24(23)37(4)26(40)27(2,3)18-11-19(28(30,31)32)13-20(12-18)29
(33,34)35/h5-8,11-15,21,39H,9-10,16H2,1-4H3/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NYRFYXWZUVSHOA-OAQYLSRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 65, 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 "565.21639615"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H29F6N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)
(F)F)C(F)(F)F)N4CCC(C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)
(F)F)C(F)(F)F)N4CC[C@H](C4)O"
},
{
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 { 567, 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 "565.21639615"
}
},
count {
heavy-atom 40,
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
}
}
}