PC-Compounds ::= {
{
id {
id cid 46943147
},
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
},
element {
f,
o,
o,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
18,
15,
17,
24,
7,
10,
12,
11,
14,
15,
7,
8,
11,
30,
31,
32,
9,
33,
34,
10,
35,
36,
37,
38,
39,
40,
13,
41,
42,
16,
43,
44,
45,
46,
47,
17,
18,
19,
20,
22,
23,
48,
21,
49,
24,
26,
25,
50,
25,
51,
27,
52,
28,
53,
29,
54,
29,
55,
56
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 11,
below 30,
parity any,
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
},
conformers {
{
x {
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 85719, 10, -4 },
{ 72869, 10, -4 },
{ 72869, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 102368, 10, -4 },
{ 102368, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 72869, 10, -4 },
{ 72869, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 57249, 10, -4 },
{ 59519, 10, -4 },
{ 67988, 10, -4 },
{ 88819, 10, -4 },
{ 48709, 10, -4 },
{ 56419, 10, -4 },
{ 80719, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -1799, 10, -3 },
{ 42631, 10, -4 },
{ 25924, 10, -4 },
{ -67, 10, -3 },
{ 25311, 10, -4 },
{ 16651, 10, -4 },
{ 799, 10, -3 },
{ 16651, 10, -4 },
{ 799, 10, -3 },
{ -67, 10, -3 },
{ 25311, 10, -4 },
{ -933, 10, -3 },
{ -1799, 10, -3 },
{ 16651, 10, -4 },
{ 33971, 10, -4 },
{ -26651, 10, -4 },
{ 33971, 10, -4 },
{ -26651, 10, -4 },
{ -35311, 10, -4 },
{ 42018, 10, -4 },
{ 38971, 10, -4 },
{ -35311, 10, -4 },
{ -43971, 10, -4 },
{ 28971, 10, -4 },
{ -43971, 10, -4 },
{ 43971, 10, -4 },
{ 23971, 10, -4 },
{ 38971, 10, -4 },
{ 28971, 10, -4 },
{ 2202, 10, -3 },
{ 11976, 10, -4 },
{ 4005, 10, -4 },
{ 18771, 10, -4 },
{ 22756, 10, -4 },
{ 4005, 10, -4 },
{ 11976, 10, -4 },
{ -6776, 10, -4 },
{ -279, 10, -3 },
{ 27431, 10, -4 },
{ 31417, 10, -4 },
{ -5345, 10, -4 },
{ -13315, 10, -4 },
{ -21976, 10, -4 },
{ -14005, 10, -4 },
{ 19751, 10, -4 },
{ 11281, 10, -4 },
{ 13551, 10, -4 },
{ -35311, 10, -4 },
{ 47912, 10, -4 },
{ -35311, 10, -4 },
{ -4934, 10, -3 },
{ -4934, 10, -3 },
{ 50171, 10, -4 },
{ 17771, 10, -4 },
{ 42071, 10, -4 },
{ 25871, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
16,
16,
17,
18,
19,
20,
21,
21,
22,
23,
24,
26,
27,
28
},
aid2 {
17,
24,
11,
18,
19,
20,
22,
23,
21,
24,
26,
25,
25,
27,
28,
29,
29
}
}
}
}
}
},
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 { 545, 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 4
},
{
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 '00000371E07B31000000000000000000000000000001200000003C60
8000000000004801F400001F00000000000D04C1980C3206C30004408802A15210028208002420
00088801CE0CC80E263284F53F873928E4C61198A98798DFA2EE00000000000800000000000000
100000000000000000'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-[[1-[2-(2-fluorophenyl)ethyl]-3-piperidyl]methyl]-N-meth
yl-benzofuran-2-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-[[1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl]methyl]-N-me
thyl-2-benzofurancarboxamide"
},
{
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-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methy
l]-N-methyl-1-benzofuran-2-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-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-me
thyl-1-benzofuran-2-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 "N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-me
thyl-1-benzofuran-2-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-[[1-[2-(2-fluorophenyl)ethyl]-3-piperidyl]methyl]-N-meth
yl-coumarilamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H27FN2O2/c1-26(24(28)23-15-20-9-3-5-11-22(20)2
9-23)16-18-7-6-13-27(17-18)14-12-19-8-2-4-10-21(19)25/h2-5,8-11,15,18H,6-7,12-
14,16-17H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NUFITHHASBWZBH-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 { 5, 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 "394.20565627"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27FN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1CCCN(C1)CCC2=CC=CC=C2F)C(=O)C3=CC4=CC=CC=C4O3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1CCCN(C1)CCC2=CC=CC=C2F)C(=O)C3=CC4=CC=CC=C4O3"
},
{
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 { 367, 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 "394.20565627"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}