PC-Compounds ::= {
{
id {
id cid 49795515
},
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
},
element {
o,
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,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
28,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
9,
12,
14,
25,
30,
27,
30,
31,
14,
19,
39,
12,
18,
23,
31,
48,
10,
13,
14,
11,
33,
34,
12,
15,
35,
36,
37,
16,
17,
20,
21,
18,
38,
40,
22,
24,
23,
41,
26,
42,
25,
43,
28,
29,
44,
27,
28,
45,
29,
46,
47,
49,
50,
32,
51,
52,
53
},
order {
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 13,
below 14,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 69844, 10, -4 },
{ 75864, 10, -4 },
{ 90567, 10, -4 },
{ 3732, 10, -3 },
{ 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 },
{ 66709, 10, -4 },
{ 3732, 10, -3 },
{ 76889, 10, -4 },
{ 74799, 10, -4 },
{ 2, 10, 0 },
{ 83934, 10, -4 },
{ 2866, 10, -3 },
{ 8498, 10, -3 },
{ 85589, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 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 },
{ 61045, 10, -4 },
{ 77537, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 90643, 10, -4 },
{ 5135, 10, -3 },
{ 83675, 10, -4 },
{ 91252, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 }
},
y {
{ -10814, 10, -4 },
{ -4577, 10, -4 },
{ -50175, 10, -4 },
{ -43628, 10, -4 },
{ 52233, 10, -4 },
{ -1859, 10, -3 },
{ -12767, 10, -4 },
{ 37233, 10, -4 },
{ -2767, 10, -4 },
{ 528, 10, -3 },
{ 2233, 10, -4 },
{ -7767, 10, -4 },
{ 3111, 10, -4 },
{ -8645, 10, -4 },
{ 7233, 10, -4 },
{ 17233, 10, -4 },
{ 2233, 10, -4 },
{ -7767, 10, -4 },
{ -24468, 10, -4 },
{ 22233, 10, -4 },
{ 22233, 10, -4 },
{ -34413, 10, -4 },
{ 32233, 10, -4 },
{ -20401, 10, -4 },
{ -40291, 10, -4 },
{ 32233, 10, -4 },
{ -36224, 10, -4 },
{ 37233, 10, -4 },
{ -26278, 10, -4 },
{ -52233, 10, -4 },
{ 47233, 10, -4 },
{ 52233, 10, -4 },
{ 8373, 10, -4 },
{ 10949, 10, -4 },
{ -1905, 10, -4 },
{ 6755, 10, -4 },
{ 8127, 10, -4 },
{ 5333, 10, -4 },
{ -21112, 10, -4 },
{ -10867, 10, -4 },
{ 19133, 10, -4 },
{ 19133, 10, -4 },
{ -36935, 10, -4 },
{ -14235, 10, -4 },
{ 35333, 10, -4 },
{ 43433, 10, -4 },
{ -23757, 10, -4 },
{ 34133, 10, -4 },
{ -5813, 10, -3 },
{ -54756, 10, -4 },
{ 46864, 10, -4 },
{ 55333, 10, -4 },
{ 57602, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
11,
11,
15,
16,
16,
17,
19,
19,
20,
21,
22,
23,
24,
25,
26,
27
},
aid2 {
12,
18,
13,
12,
15,
17,
20,
21,
18,
22,
24,
23,
26,
25,
28,
29,
27,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 72, 10, 1 }
},
{
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 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 '00000371E07B38000000000000000000000000000001224000003C60
8000000000005801D000001E00100000000C4CC19A073ECE92C81400A802357754028288203122
2008D8217EEC981F2672C4B19FAF382AE6D419DEE807B8DDF38E80400042000040000080008400
008000000000000000'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-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-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-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-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-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-2-me
thyl-3H-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-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-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-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-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 "4-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-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/C24H21N3O5/c1-14(28)26-16-5-3-4-15(10-16)18-8-9-2
5-22-19(18)12-24(2,32-22)23(29)27-17-6-7-20-21(11-17)31-13-30-20/h3-11H,12-13H
2,1-2H3,(H,26,28)(H,27,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JWAQDUUYZIXZJC-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 { 29, 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 "431.14812078"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H21N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.4"
},
{
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)NC1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)(C)C(=O)NC4=CC5=C(C=
C4)OCO5"
},
{
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)NC1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)(C)C(=O)NC4=CC5=C(C=
C4)OCO5"
},
{
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 { 988, 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 "431.14812078"
}
},
count {
heavy-atom 32,
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
}
}
}