PC-Compounds ::= {
{
id {
id cid 69379727
},
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,
70
},
element {
f,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
19,
20,
20,
21,
22,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39
},
aid2 {
33,
34,
34,
34,
40,
14,
49,
16,
51,
23,
12,
15,
17,
17,
22,
21,
23,
29,
13,
16,
41,
14,
42,
43,
15,
44,
45,
46,
47,
48,
18,
20,
50,
23,
24,
26,
27,
21,
25,
22,
52,
28,
31,
30,
32,
53,
54,
55,
56,
57,
58,
33,
34,
59,
60,
61,
36,
38,
35,
62,
39,
63,
37,
37,
64,
40,
65,
66,
67,
68,
69,
40,
70
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 16,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 15,
bottom 13,
below 44,
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,
70
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2732, 10, -3 },
{ 3732, 10, -3 },
{ 44981, 10, -4 },
{ 89282, 10, -4 },
{ 132375, 10, -4 },
{ 102295, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 107648, 10, -4 },
{ 117429, 10, -4 },
{ 122429, 10, -4 },
{ 115738, 10, -4 },
{ 100216, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 10186, 10, -3 },
{ 115513, 10, -4 },
{ 123093, 10, -4 },
{ 124651, 10, -4 },
{ 120754, 10, -4 },
{ 112638, 10, -4 },
{ 96931, 10, -4 },
{ 94468, 10, -4 },
{ 136019, 10, -4 },
{ 103312, 10, -4 },
{ 97688, 10, -4 },
{ 75252, 10, -4 },
{ 44272, 10, -4 },
{ 46541, 10, -4 },
{ 5501, 10, -3 },
{ 6501, 10, -3 },
{ 62741, 10, -4 },
{ 54272, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 5135, 10, -3 },
{ 75252, 10, -4 },
{ 3732, 10, -3 },
{ 103312, 10, -4 },
{ 23291, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 75252, 10, -4 }
},
y {
{ 5283, 10, -4 },
{ -4717, 10, -4 },
{ -14717, 10, -4 },
{ -11145, 10, -4 },
{ 45283, 10, -4 },
{ -17036, 10, -4 },
{ -41135, 10, -4 },
{ -9717, 10, -4 },
{ -14717, 10, -4 },
{ -14717, 10, -4 },
{ 5283, 10, -4 },
{ -24662, 10, -4 },
{ -26741, 10, -4 },
{ -18081, 10, -4 },
{ -10649, 10, -4 },
{ -31353, 10, -4 },
{ -9717, 10, -4 },
{ 283, 10, -4 },
{ 5283, 10, -4 },
{ 5283, 10, -4 },
{ 283, 10, -4 },
{ -9717, 10, -4 },
{ 283, 10, -4 },
{ 10283, 10, -4 },
{ 15283, 10, -4 },
{ -3377, 10, -4 },
{ 13944, 10, -4 },
{ 5283, 10, -4 },
{ 15283, 10, -4 },
{ 20283, 10, -4 },
{ 20283, 10, -4 },
{ 20283, 10, -4 },
{ 10283, 10, -4 },
{ -4717, 10, -4 },
{ 25283, 10, -4 },
{ 30283, 10, -4 },
{ 20283, 10, -4 },
{ 15283, 10, -4 },
{ 30283, 10, -4 },
{ 35283, 10, -4 },
{ -2244, 10, -3 },
{ -32638, 10, -4 },
{ -29263, 10, -4 },
{ -12293, 10, -4 },
{ -7005, 10, -4 },
{ -528, 10, -3 },
{ -26095, 10, -4 },
{ -33676, 10, -4 },
{ -22051, 10, -4 },
{ 3383, 10, -4 },
{ -45283, 10, -4 },
{ -12817, 10, -4 },
{ -277, 10, -4 },
{ -8746, 10, -4 },
{ -6477, 10, -4 },
{ 10844, 10, -4 },
{ 19313, 10, -4 },
{ 17044, 10, -4 },
{ 15283, 10, -4 },
{ 21483, 10, -4 },
{ 15283, 10, -4 },
{ 23383, 10, -4 },
{ 17183, 10, -4 },
{ 31483, 10, -4 },
{ 33383, 10, -4 },
{ 23383, 10, -4 },
{ 9914, 10, -4 },
{ 12183, 10, -4 },
{ 20653, 10, -4 },
{ 33383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
12,
14,
17,
18,
20,
21,
24,
24,
25,
25,
28,
30,
31,
32,
33,
35,
36,
39
},
aid2 {
17,
22,
16,
6,
18,
20,
21,
22,
28,
31,
30,
32,
33,
36,
35,
39,
37,
37,
40,
40
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 876, 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 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 6
},
{
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
8000000000000001D000001F00000800000E3CE19A1E3FF093081200A802377774008280293112
2009D8213874988A7072C09D919460086E8602D8C827D898C28F80000000001000000000000000
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 "N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S,4R)-4-hydroxy-2-(hy
droxymethyl)pyrrolidin-1-yl]-3-pyridyl]-2-[3-fluoro-2-(trifluoromethyl)phenyl]
-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 "N-[4-(4-fluoro-2-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hyd
roxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-2-[3-fluoro-2-(trifluoromethyl)phenyl
]-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 "N-[4-(4-fluoro-2-methylphenyl)-6-[(2S,4R<
/I>)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-[3-fluoro-2-(t
rifluoromethyl)phenyl]-N,2-dimethylpropanamide"
},
{
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 "N-[4-(4-fluoro-2-methylphenyl)-6-[(2S,4R)-4-hydroxy-2-(hyd
roxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-2-[3-fluoro-2-(trifluoromethyl)phenyl
]-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 "N-[4-(4-fluoranyl-2-methyl-phenyl)-6-[(2S,4R)-2-(hydroxyme
thyl)-4-oxidanyl-pyrrolidin-1-yl]pyridin-3-yl]-2-[3-fluoranyl-2-(trifluorometh
yl)phenyl]-N,2-dimethyl-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 "N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S,4R)-4-hydroxy-2-met
hylol-pyrrolidino]-3-pyridyl]-2-[3-fluoro-2-(trifluoromethyl)phenyl]-N,2-dimet
hyl-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/C29H30F5N3O3/c1-16-10-17(30)8-9-20(16)21-12-25(37
-14-19(39)11-18(37)15-38)35-13-24(21)36(4)27(40)28(2,3)22-6-5-7-23(31)26(22)29
(32,33)34/h5-10,12-13,18-19,38-39H,11,14-15H2,1-4H3/t18-,19+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SYCUDBAZWJJQDV-RBUKOAKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "563.22073264"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H30F5N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "563.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=C(C(=CC=C3
)F)C(F)(F)F)N4CC(CC4CO)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=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=C(C(=CC=C3
)F)C(F)(F)F)N4C[C@@H](C[C@H]4CO)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 { 769, 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 "563.22073264"
}
},
count {
heavy-atom 40,
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
}
}
}