PC-Compounds ::= {
{
id {
id cid 24867731
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
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,
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,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
23,
23,
23,
17,
32,
17,
18,
28,
35,
9,
10,
18,
12,
13,
17,
11,
15,
36,
14,
16,
37,
19,
38,
39,
14,
40,
41,
20,
21,
42,
43,
44,
23,
22,
24,
25,
45,
26,
46,
27,
28,
30,
47,
29,
48,
29,
49,
31,
50,
33,
51,
31,
52,
53,
54,
55,
56,
34,
57,
35,
58,
59
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 13,
bottom 12,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 16,
bottom 14,
below 37,
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
},
conformers {
{
x {
{ 74345, 10, -4 },
{ 88005, 10, -4 },
{ 88005, 10, -4 },
{ 47024, 10, -4 },
{ 55288, 10, -4 },
{ 67264, 10, -4 },
{ 22079, 10, -4 },
{ 70685, 10, -4 },
{ 62024, 10, -4 },
{ 79345, 10, -4 },
{ 79345, 10, -4 },
{ 52024, 10, -4 },
{ 62024, 10, -4 },
{ 70685, 10, -4 },
{ 89345, 10, -4 },
{ 88005, 10, -4 },
{ 57024, 10, -4 },
{ 70685, 10, -4 },
{ 47024, 10, -4 },
{ 94345, 10, -4 },
{ 94345, 10, -4 },
{ 37024, 10, -4 },
{ 79345, 10, -4 },
{ 52024, 10, -4 },
{ 104345, 10, -4 },
{ 104345, 10, -4 },
{ 32024, 10, -4 },
{ 32024, 10, -4 },
{ 109345, 10, -4 },
{ 47024, 10, -4 },
{ 37024, 10, -4 },
{ 42024, 10, -4 },
{ 36092, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 8095, 10, -3 },
{ 84714, 10, -4 },
{ 46198, 10, -4 },
{ 53101, 10, -4 },
{ 56655, 10, -4 },
{ 70685, 10, -4 },
{ 91105, 10, -4 },
{ 93374, 10, -4 },
{ 84905, 10, -4 },
{ 91245, 10, -4 },
{ 91245, 10, -4 },
{ 58224, 10, -4 },
{ 107445, 10, -4 },
{ 107445, 10, -4 },
{ 25824, 10, -4 },
{ 115545, 10, -4 },
{ 50124, 10, -4 },
{ 33924, 10, -4 },
{ 36655, 10, -4 },
{ 38924, 10, -4 },
{ 47394, 10, -4 },
{ 42156, 10, -4 },
{ 29308, 10, -4 },
{ 14336, 10, -4 }
},
y {
{ -2732, 10, -3 },
{ -2366, 10, -3 },
{ -1366, 10, -3 },
{ -7321, 10, -4 },
{ -17169, 10, -4 },
{ -23057, 10, -4 },
{ 294, 10, -4 },
{ -366, 10, -3 },
{ 134, 10, -3 },
{ 134, 10, -3 },
{ 1134, 10, -3 },
{ 134, 10, -3 },
{ 1134, 10, -3 },
{ 1634, 10, -3 },
{ 134, 10, -3 },
{ 1634, 10, -3 },
{ -7321, 10, -4 },
{ -1366, 10, -3 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -7321, 10, -4 },
{ 1, 10, 0 },
{ -1866, 10, -3 },
{ 1866, 10, -3 },
{ 1, 10, 0 },
{ -7321, 10, -4 },
{ 1866, 10, -3 },
{ 134, 10, -3 },
{ 134, 10, -3 },
{ 2732, 10, -3 },
{ 2732, 10, -3 },
{ -15981, 10, -4 },
{ -7796, 10, -4 },
{ -14487, 10, -4 },
{ -9487, 10, -4 },
{ -4649, 10, -4 },
{ 824, 10, -3 },
{ -781, 10, -4 },
{ -4766, 10, -4 },
{ 1444, 10, -3 },
{ 2254, 10, -3 },
{ 1097, 10, -3 },
{ 1944, 10, -3 },
{ 21709, 10, -4 },
{ 15369, 10, -4 },
{ -1269, 10, -3 },
{ 1866, 10, -3 },
{ 15369, 10, -4 },
{ -1269, 10, -3 },
{ 1866, 10, -3 },
{ 134, 10, -3 },
{ 3269, 10, -3 },
{ 3269, 10, -3 },
{ -12881, 10, -4 },
{ -2135, 10, -3 },
{ -19081, 10, -4 },
{ -9085, 10, -4 },
{ -20653, 10, -4 },
{ -12009, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
10,
11,
15,
15,
19,
19,
20,
21,
22,
24,
25,
26,
27,
28,
30,
33,
34
},
aid2 {
28,
35,
12,
15,
16,
20,
21,
22,
24,
25,
26,
27,
30,
29,
29,
31,
33,
31,
34,
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 { 794, 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 0
},
{
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 '00000371E07A39800000000000000000000000000001200000003060
8000000000000001D000001F00000000000DACE19816320C830004408802A9D298008208002420
000888018E0CC80E263284B53B873928E4C61198A98798D9F39E80000000001000000000000000
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 "methyl
(2S,3S,6R)-6-[[2-(2-furyl)phenyl]methyl]-3-methyl-2-phenyl-1-(2,2,2-trifluoro
acetyl)-2,3-dihydropyridine-6-carboxylate"
},
{
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,3S,6R)-6-[[2-(2-furanyl)phenyl]methyl]-3-methyl-2-phen
yl-1-(2,2,2-trifluoro-1-oxoethyl)-2,3-dihydropyridine-6-carboxylic acid methyl
ester"
},
{
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 "methyl
(2S,3S,6R)-6-[[2-(furan-2-yl)phenyl]methyl]-3-methyl-2-p
henyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydropyridine-6-carboxylate"
},
{
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 "methyl
(2S,3S,6R)-6-[[2-(furan-2-yl)phenyl]methyl]-3-methyl-2-phenyl-1-(2,2,2-triflu
oroacetyl)-2,3-dihydropyridine-6-carboxylate"
},
{
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 "methyl
(2S,3S,6R)-6-[[2-(furan-2-yl)phenyl]methyl]-3-methyl-2-phenyl-1-[2,2,2-tris(f
luoranyl)ethanoyl]-2,3-dihydropyridine-6-carboxylate"
},
{
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,3S,6R)-6-[2-(2-furyl)benzyl]-3-methyl-2-phenyl-1-(2,2,
2-trifluoroacetyl)-2,3-dihydropyridine-6-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H24F3NO4/c1-18-14-15-26(25(33)34-2,17-20-11-6-
7-12-21(20)22-13-8-16-35-22)31(24(32)27(28,29)30)23(18)19-9-4-3-5-10-19/h3-16,
18,23H,17H2,1-2H3/t18-,23-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IDUGQJRJVUWLAW-WMDMVVLCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "483.16574273"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H24F3NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "483.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C=CC(N(C1C2=CC=CC=C2)C(=O)C(F)(F)F)(CC3=CC=CC=C3C4=CC=C
O4)C(=O)OC"
},
{
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]1C=C[C@](N([C@@H]1C2=CC=CC=C2)C(=O)C(F)(F)F)(CC3=CC=
CC=C3C4=CC=CO4)C(=O)OC"
},
{
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 { 598, 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 "483.16574273"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}