PC-Compounds ::= {
{
id {
id cid 11556427
},
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,
f,
f,
f,
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
35,
36,
39,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
37,
37,
37,
38,
38,
38,
39,
40,
40,
40,
16,
20,
20,
36,
44,
15,
17,
20,
16,
19,
45,
18,
46,
21,
47,
48,
23,
24,
49,
50,
51,
22,
25,
28,
29,
26,
52,
27,
53,
30,
54,
31,
38,
31,
37,
32,
36,
33,
55,
33,
40,
56,
34,
57,
58,
35,
39,
42,
43,
59,
41,
41,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 14,
top 19,
bottom 16,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 15,
bottom 18,
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,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 61959, 10, -4 },
{ 48299, 10, -4 },
{ 51959, 10, -4 },
{ 10026, 10, -3 },
{ 866, 10, -2 },
{ 966, 10, -2 },
{ 2181, 10, -3 },
{ 101372, 10, -4 },
{ 90382, 10, -4 },
{ 92472, 10, -4 },
{ 8237, 10, -3 },
{ 85158, 10, -4 },
{ 53457, 10, -4 },
{ 6928, 10, -3 },
{ 6619, 10, -3 },
{ 7428, 10, -3 },
{ 63402, 10, -4 },
{ 7428, 10, -3 },
{ 56679, 10, -4 },
{ 7928, 10, -3 },
{ 67469, 10, -4 },
{ 61591, 10, -4 },
{ 8294, 10, -3 },
{ 65619, 10, -4 },
{ 77414, 10, -4 },
{ 8294, 10, -3 },
{ 65619, 10, -4 },
{ 51646, 10, -4 },
{ 65659, 10, -4 },
{ 81482, 10, -4 },
{ 7428, 10, -3 },
{ 45768, 10, -4 },
{ 75604, 10, -4 },
{ 35823, 10, -4 },
{ 29945, 10, -4 },
{ 47579, 10, -4 },
{ 56959, 10, -4 },
{ 916, 10, -2 },
{ 31756, 10, -4 },
{ 91427, 10, -4 },
{ 37634, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 49389, 10, -4 },
{ 61806, 10, -4 },
{ 68756, 10, -4 },
{ 58262, 10, -4 },
{ 59095, 10, -4 },
{ 54763, 10, -4 },
{ 50782, 10, -4 },
{ 58595, 10, -4 },
{ 88309, 10, -4 },
{ 6025, 10, -3 },
{ 81059, 10, -4 },
{ 62014, 10, -4 },
{ 7428, 10, -3 },
{ 4829, 10, -3 },
{ 78126, 10, -4 },
{ 36111, 10, -4 },
{ 35112, 10, -4 },
{ 39677, 10, -4 },
{ 36534, 10, -4 },
{ 28349, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 43725, 10, -4 },
{ 46868, 10, -4 },
{ 55053, 10, -4 }
},
y {
{ -51295, 10, -4 },
{ -47635, 10, -4 },
{ -33974, 10, -4 },
{ -47635, 10, -4 },
{ -51295, 10, -4 },
{ -33974, 10, -4 },
{ 23888, 10, -4 },
{ 32251, 10, -4 },
{ 41151, 10, -4 },
{ 2126, 10, -3 },
{ -6757, 10, -4 },
{ 10844, 10, -4 },
{ 9799, 10, -4 },
{ 2754, 10, -4 },
{ -6757, 10, -4 },
{ -12635, 10, -4 },
{ 10844, 10, -4 },
{ -22635, 10, -4 },
{ -9847, 10, -4 },
{ 2754, 10, -4 },
{ 1998, 10, -3 },
{ 2807, 10, -3 },
{ -27635, 10, -4 },
{ -27635, 10, -4 },
{ 21025, 10, -4 },
{ -37635, 10, -4 },
{ -37635, 10, -4 },
{ 27024, 10, -4 },
{ 37205, 10, -4 },
{ 3016, 10, -3 },
{ -42635, 10, -4 },
{ 35114, 10, -4 },
{ 3825, 10, -3 },
{ 34069, 10, -4 },
{ 42159, 10, -4 },
{ 17889, 10, -4 },
{ -42635, 10, -4 },
{ -42635, 10, -4 },
{ 24934, 10, -4 },
{ 31206, 10, -4 },
{ 16844, 10, -4 },
{ 51295, 10, -4 },
{ 41114, 10, -4 },
{ 663, 10, -4 },
{ -2373, 10, -4 },
{ -15449, 10, -4 },
{ 14311, 10, -4 },
{ 6384, 10, -4 },
{ -395, 10, -3 },
{ -11763, 10, -4 },
{ -15744, 10, -4 },
{ -24535, 10, -4 },
{ -24535, 10, -4 },
{ 16009, 10, -4 },
{ 42221, 10, -4 },
{ -48835, 10, -4 },
{ 40778, 10, -4 },
{ 43914, 10, -4 },
{ 42808, 10, -4 },
{ 1118, 10, -3 },
{ 48773, 10, -4 },
{ 56959, 10, -4 },
{ 53817, 10, -4 },
{ 4728, 10, -3 },
{ 40466, 10, -4 },
{ 34948, 10, -4 },
{ 3185, 10, -4 },
{ -5001, 10, -4 },
{ -1859, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
18,
18,
21,
21,
22,
23,
24,
25,
26,
27,
28,
28,
29,
30,
32,
34,
36,
39
},
aid2 {
19,
18,
23,
24,
22,
25,
29,
26,
27,
30,
31,
31,
32,
36,
33,
33,
34,
39,
41,
41
}
}
}
}
}
},
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 { 964, 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 13
},
{
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 0
},
{
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 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 "2021.10.14"
},
value binary '00000371E07A31C00000000000000000000000000001600000003060
C0000000000000015000001F00000000000D3CE1981E320E830004008802204218008208002020
000888000E0C880E262284B11B8D302864C61198A80790D0F20EE000020000180000C000040000
300000000000000000'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 "(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro
-5-isopropyl-2-methoxy-phenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-oxaz
olidin-2-one"
},
{
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 "(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro
-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-o
xazolidinone"
},
{
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 "(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3
-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl
]-4-methyl-1,3-oxazolidin-2-one"
},
{
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 "(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro
-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3
-oxazolidin-2-one"
},
{
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 "(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluora
nyl-2-methoxy-5-propan-2-yl-phenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl
-1,3-oxazolidin-2-one"
},
{
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 "(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-fluoro-
5-isopropyl-2-methoxy-phenyl)-5-(trifluoromethyl)benzyl]-4-methyl-oxazolidin-2
-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31
)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)1
0-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MZZLGJHLQGUVPN-HAWMADMCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 88, 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 "637.16747528"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H25F10NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "637.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(OC(=O)N1CC2=C(C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3OC)F)C(C
)C)C4=CC(=CC(=C4)C(F)(F)F)C(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 "C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3
OC)F)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(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 { 388, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "637.16747528"
}
},
count {
heavy-atom 44,
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
}
}
}