PC-Compounds ::= {
{
id {
id cid 24791474
},
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
},
element {
f,
f,
o,
o,
o,
n,
n,
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,
5,
6,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26
},
aid2 {
25,
27,
17,
7,
20,
21,
22,
15,
16,
17,
18,
9,
10,
13,
28,
11,
29,
30,
12,
31,
32,
12,
33,
34,
35,
36,
14,
37,
38,
15,
39,
40,
41,
42,
43,
44,
45,
18,
19,
20,
46,
21,
47,
48,
23,
24,
25,
49,
26,
50,
27,
27,
51
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 66804, 10, -4 },
{ 37891, 10, -4 },
{ 3732, 10, -3 },
{ 52791, 10, -4 },
{ 40981, 10, -4 },
{ 56412, 10, -4 },
{ 61412, 10, -4 },
{ 46631, 10, -4 },
{ 54721, 10, -4 },
{ 45586, 10, -4 },
{ 6048, 10, -3 },
{ 54602, 10, -4 },
{ 58669, 10, -4 },
{ 42846, 10, -4 },
{ 56859, 10, -4 },
{ 50981, 10, -4 },
{ 54071, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 5251, 10, -3 },
{ 66428, 10, -4 },
{ 65561, 10, -4 },
{ 40431, 10, -4 },
{ 45983, 10, -4 },
{ 59737, 10, -4 },
{ 51621, 10, -4 },
{ 4367, 10, -3 },
{ 39521, 10, -4 },
{ 64786, 10, -4 },
{ 6562, 10, -3 },
{ 50295, 10, -4 },
{ 49462, 10, -4 },
{ 62976, 10, -4 },
{ 63809, 10, -4 },
{ 43494, 10, -4 },
{ 3668, 10, -3 },
{ 42198, 10, -4 },
{ 59967, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 }
},
y {
{ -59078, 10, -4 },
{ -69078, 10, -4 },
{ 8355, 10, -4 },
{ -8201, 10, -4 },
{ -29078, 10, -4 },
{ 18536, 10, -4 },
{ 131, 10, -3 },
{ 52987, 10, -4 },
{ 61647, 10, -4 },
{ 55066, 10, -4 },
{ 69078, 10, -4 },
{ 65011, 10, -4 },
{ 43851, 10, -4 },
{ 35761, 10, -4 },
{ 26626, 10, -4 },
{ 19581, 10, -4 },
{ 94, 10, -2 },
{ 131, 10, -3 },
{ -8201, 10, -4 },
{ -14078, 10, -4 },
{ -24078, 10, -4 },
{ -39078, 10, -4 },
{ -44078, 10, -4 },
{ -44078, 10, -4 },
{ -54078, 10, -4 },
{ -54078, 10, -4 },
{ -59078, 10, -4 },
{ 48168, 10, -4 },
{ 58003, 10, -4 },
{ 66254, 10, -4 },
{ 55066, 10, -4 },
{ 489, 10, -2 },
{ 72723, 10, -4 },
{ 74448, 10, -4 },
{ 70908, 10, -4 },
{ 63722, 10, -4 },
{ 39391, 10, -4 },
{ 47318, 10, -4 },
{ 40221, 10, -4 },
{ 32294, 10, -4 },
{ 22166, 10, -4 },
{ 30093, 10, -4 },
{ 25747, 10, -4 },
{ 20229, 10, -4 },
{ 13415, 10, -4 },
{ -10116, 10, -4 },
{ -29905, 10, -4 },
{ -23002, 10, -4 },
{ -40978, 10, -4 },
{ -40978, 10, -4 },
{ -57178, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
18,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
7,
20,
18,
19,
20,
23,
24,
25,
26,
27,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 476, 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 6
},
{
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 8
},
{
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 '00000371E07B31800000000000000000000000000001E20000003000
0000000000000001C000001F00040000000D0CE1960E328693100400A901A57252028208002622
00289821FE6CDA0D663A84B59F9639A8E6C6198AE9C7BFD4820E00000000000000000000000000
000000000000000000'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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)methyl]-N-
methyl-isoxazole-3-carboxamide"
},
{
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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)methyl]-N-
methyl-3-isoxazolecarboxamide"
},
{
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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)met
hyl]-N-methyl-1,2-oxazole-3-carboxamide"
},
{
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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)methyl]-N-
methyl-1,2-oxazole-3-carboxamide"
},
{
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 "5-[[3,4-bis(fluoranyl)phenoxy]methyl]-N-(3-cyclopentylprop
yl)-N-methyl-1,2-oxazole-3-carboxamide"
},
{
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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)methyl]-N-
methyl-isoxazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H24F2N2O3/c1-24(10-4-7-14-5-2-3-6-14)20(25)19-
12-16(27-23-19)13-26-15-8-9-17(21)18(22)11-15/h8-9,11-12,14H,2-7,10,13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AUCIFNSRKLFDBB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "378.17549896"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H24F2N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCCC1CCCC1)C(=O)C2=NOC(=C2)COC3=CC(=C(C=C3)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCCC1CCCC1)C(=O)C2=NOC(=C2)COC3=CC(=C(C=C3)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 "2021.05.07"
},
value fval { 556, 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 "378.17549896"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}