PC-Compounds ::= {
{
id {
id cid 49792722
},
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
},
element {
o,
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
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,
23,
24,
24,
25,
26,
26,
27,
27,
28,
30,
31,
31,
31
},
aid2 {
8,
11,
13,
29,
30,
13,
18,
38,
11,
17,
29,
51,
52,
9,
12,
13,
10,
32,
33,
11,
14,
34,
35,
36,
15,
16,
19,
20,
17,
37,
39,
23,
24,
21,
40,
22,
41,
25,
29,
25,
42,
26,
43,
27,
44,
45,
28,
30,
28,
46,
47,
31,
48,
49,
50
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
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,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 69844, 10, -4 },
{ 54641, 10, -4 },
{ 64618, 10, -4 },
{ 59664, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 60709, 10, -4 },
{ 60709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67754, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 66709, 10, -4 },
{ 76889, 10, -4 },
{ 2866, 10, -3 },
{ 74799, 10, -4 },
{ 8498, 10, -3 },
{ 83934, 10, -4 },
{ 45981, 10, -4 },
{ 73754, 10, -4 },
{ 81844, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 64353, 10, -4 },
{ 65725, 10, -4 },
{ 57065, 10, -4 },
{ 14631, 10, -4 },
{ 54, 10, -1 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 61045, 10, -4 },
{ 77537, 10, -4 },
{ 2866, 10, -3 },
{ 90643, 10, -4 },
{ 8895, 10, -3 },
{ 78199, 10, -4 },
{ 8686, 10, -3 },
{ 85488, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 }
},
y {
{ -7924, 10, -4 },
{ -1687, 10, -4 },
{ 35124, 10, -4 },
{ -51413, 10, -4 },
{ -157, 10, -2 },
{ -9876, 10, -4 },
{ 50124, 10, -4 },
{ 124, 10, -4 },
{ 8171, 10, -4 },
{ 5124, 10, -4 },
{ -4876, 10, -4 },
{ 6001, 10, -4 },
{ -5754, 10, -4 },
{ 10124, 10, -4 },
{ 20124, 10, -4 },
{ 5124, 10, -4 },
{ -4876, 10, -4 },
{ -21577, 10, -4 },
{ 25124, 10, -4 },
{ 25124, 10, -4 },
{ 35124, 10, -4 },
{ 35124, 10, -4 },
{ -31523, 10, -4 },
{ -1751, 10, -3 },
{ 40124, 10, -4 },
{ -374, 10, -2 },
{ -23388, 10, -4 },
{ -33333, 10, -4 },
{ 40124, 10, -4 },
{ -47346, 10, -4 },
{ -53224, 10, -4 },
{ 11263, 10, -4 },
{ 1384, 10, -3 },
{ 985, 10, -4 },
{ 9646, 10, -4 },
{ 11017, 10, -4 },
{ 8224, 10, -4 },
{ -18221, 10, -4 },
{ -7976, 10, -4 },
{ 22024, 10, -4 },
{ 22024, 10, -4 },
{ 38224, 10, -4 },
{ -34044, 10, -4 },
{ -11344, 10, -4 },
{ 46324, 10, -4 },
{ -20866, 10, -4 },
{ -36977, 10, -4 },
{ -58239, 10, -4 },
{ -56868, 10, -4 },
{ -48208, 10, -4 },
{ 53224, 10, -4 },
{ 53224, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
10,
10,
14,
15,
15,
16,
18,
18,
19,
20,
21,
22,
23,
24,
26,
27
},
aid2 {
11,
17,
12,
11,
14,
16,
19,
20,
17,
23,
24,
21,
22,
25,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 713, 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 5
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000000000001200000003C60
8000000000005801D000001E00100000000C4CC19A043EC492C81400A802B57754028288203522
2008D8217C6CD80E2672C4B59F8F3928E4D411D8E987BCDDF28E80000240000000000000048000
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-acetylphenyl)-4-(3-carbamoylphenyl)-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 "N-(3-acetylphenyl)-4-(3-carbamoylphenyl)-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 "N-(3-acetylphenyl)-4-(3-carbamoylphenyl)-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 "N-(3-acetylphenyl)-4-(3-carbamoylphenyl)-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-(3-aminocarbonylphenyl)-N-(3-ethanoylphenyl)-2-methyl-3H
-furo[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 "N-(3-acetylphenyl)-4-(3-carbamoylphenyl)-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/C24H21N3O4/c1-14(28)15-5-4-8-18(12-15)27-23(30)24
(2)13-20-19(9-10-26-22(20)31-24)16-6-3-7-17(11-16)21(25)29/h3-12H,13H2,1-2H3,(
H2,25,29)(H,27,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LCIDTBKYJAHBOD-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 { 25, 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 "415.15320616"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H21N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1=CC(=CC=C1)NC(=O)C2(CC3=C(C=CN=C3O2)C4=CC(=CC=C4)C
(=O)N)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1=CC(=CC=C1)NC(=O)C2(CC3=C(C=CN=C3O2)C4=CC(=CC=C4)C
(=O)N)C"
},
{
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 { 111, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.15320616"
}
},
count {
heavy-atom 31,
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
}
}
}