PC-Compounds ::= {
{
id {
id cid 46943458
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
29,
8,
11,
13,
28,
11,
17,
13,
20,
36,
28,
46,
47,
9,
12,
13,
10,
30,
31,
11,
14,
32,
33,
34,
15,
16,
18,
19,
17,
35,
37,
21,
38,
22,
39,
24,
25,
23,
40,
23,
41,
28,
26,
42,
27,
43,
29,
44,
29,
45
},
order {
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 9,
bottom 12,
below 13,
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
},
conformers {
{
x {
{ 97394, 10, -4 },
{ 52152, 10, -4 },
{ 75214, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 65033, 10, -4 },
{ 25369, 10, -4 },
{ 57988, 10, -4 },
{ 52152, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 66078, 10, -4 },
{ 66078, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 73123, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 82259, 10, -4 },
{ 72078, 10, -4 },
{ 90349, 10, -4 },
{ 80168, 10, -4 },
{ 3403, 10, -3 },
{ 89304, 10, -4 },
{ 57526, 10, -4 },
{ 49642, 10, -4 },
{ 69723, 10, -4 },
{ 71094, 10, -4 },
{ 62434, 10, -4 },
{ 2, 10, 0 },
{ 59369, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 82907, 10, -4 },
{ 66414, 10, -4 },
{ 96013, 10, -4 },
{ 7952, 10, -3 },
{ 25369, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -50267, 10, -4 },
{ -1898, 10, -3 },
{ -12743, 10, -4 },
{ 44067, 10, -4 },
{ -20933, 10, -4 },
{ -26756, 10, -4 },
{ 44067, 10, -4 },
{ -10933, 10, -4 },
{ -2885, 10, -4 },
{ -5933, 10, -4 },
{ -15933, 10, -4 },
{ -5055, 10, -4 },
{ -16811, 10, -4 },
{ -933, 10, -4 },
{ 9067, 10, -4 },
{ -5933, 10, -4 },
{ -15933, 10, -4 },
{ 14067, 10, -4 },
{ 14067, 10, -4 },
{ -32634, 10, -4 },
{ 24067, 10, -4 },
{ 24067, 10, -4 },
{ 29067, 10, -4 },
{ -28566, 10, -4 },
{ -42579, 10, -4 },
{ -34444, 10, -4 },
{ -48457, 10, -4 },
{ 39067, 10, -4 },
{ -44389, 10, -4 },
{ 207, 10, -4 },
{ 2784, 10, -4 },
{ -10071, 10, -4 },
{ -1411, 10, -4 },
{ -39, 10, -4 },
{ -2833, 10, -4 },
{ -29278, 10, -4 },
{ -19033, 10, -4 },
{ 10967, 10, -4 },
{ 10967, 10, -4 },
{ 27167, 10, -4 },
{ 27167, 10, -4 },
{ -224, 10, -2 },
{ -45101, 10, -4 },
{ -31922, 10, -4 },
{ -54623, 10, -4 },
{ 50267, 10, -4 },
{ 40967, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
10,
10,
14,
15,
15,
16,
18,
19,
20,
20,
21,
22,
24,
25,
26,
27
},
aid2 {
11,
17,
12,
11,
14,
16,
18,
19,
17,
21,
22,
24,
25,
23,
23,
26,
27,
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 { 616, 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 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 4
},
{
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 '00000371E07B30000400000000000000000000000001200000003C60
8000000000005801D000001E02100000000C4EC19A243EC492C81400A802357754028288203527
2008D8217C6ED80E2672C5B79F8F3928E4D411D8E987B8DDF28EC0004000000000008000800000
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 "4-(4-carbamoylphenyl)-N-(4-chlorophenyl)-2-methyl-3H-furo[
2,3-b]pyridine-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 "4-(4-carbamoylphenyl)-N-(4-chlorophenyl)-2-methyl-3H-furo[
2,3-b]pyridine-2-carboxamide"
},
{
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 "4-(4-carbamoylphenyl)-N-(4-chlorophenyl)-2-methyl-3
H-furo[2,3-b]pyridine-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 "4-(4-carbamoylphenyl)-N-(4-chlorophenyl)-2-methyl-3H-furo[
2,3-b]pyridine-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 "4-(4-aminocarbonylphenyl)-N-(4-chlorophenyl)-2-methyl-3H-f
uro[2,3-b]pyridine-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 "4-(4-carbamoylphenyl)-N-(4-chlorophenyl)-2-methyl-3H-furo[
2,3-b]pyridine-2-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/C22H18ClN3O3/c1-22(21(28)26-16-8-6-15(23)7-9-16)1
2-18-17(10-11-25-20(18)29-22)13-2-4-14(5-3-13)19(24)27/h2-11H,12H2,1H3,(H2,24,
27)(H,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FVBZDCQFHSVLCY-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 { 34, 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 "407.1036691"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H18ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(C=CN=C2O1)C3=CC=C(C=C3)C(=O)N)C(=O)NC4=CC=C(C=C4
)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(C=CN=C2O1)C3=CC=C(C=C3)C(=O)N)C(=O)NC4=CC=C(C=C4
)Cl"
},
{
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 { 943, 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 "407.1036691"
}
},
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
}
}
}