PC-Compounds ::= {
{
id {
id cid 49792712
},
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 {
s,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
11,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28
},
aid2 {
23,
28,
7,
10,
12,
12,
17,
35,
10,
16,
20,
25,
26,
8,
11,
12,
9,
29,
30,
10,
13,
31,
32,
33,
14,
15,
18,
19,
16,
34,
36,
23,
37,
38,
21,
39,
22,
40,
21,
22,
41,
42,
24,
27,
43,
44,
45,
46,
47,
48,
49,
28,
50,
51
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 8,
bottom 11,
below 12,
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
},
conformers {
{
x {
{ 7414, 10, -3 },
{ 46783, 10, -4 },
{ 69844, 10, -4 },
{ 59664, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 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 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 66709, 10, -4 },
{ 58048, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 60127, 10, -4 },
{ 70073, 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 },
{ 73714, 10, -4 },
{ 70472, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 52384, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4042, 10, -3 },
{ 4269, 10, -3 },
{ 3422, 10, -3 },
{ 55979, 10, -4 },
{ 73173, 10, -4 }
},
y {
{ -42101, 10, -4 },
{ -11811, 10, -4 },
{ -5574, 10, -4 },
{ -19587, 10, -4 },
{ -13764, 10, -4 },
{ 46236, 10, -4 },
{ -3764, 10, -4 },
{ 4284, 10, -4 },
{ 1236, 10, -4 },
{ -8764, 10, -4 },
{ 2114, 10, -4 },
{ -9641, 10, -4 },
{ 6236, 10, -4 },
{ 16236, 10, -4 },
{ 1236, 10, -4 },
{ -8764, 10, -4 },
{ -25464, 10, -4 },
{ 21236, 10, -4 },
{ 21236, 10, -4 },
{ 36236, 10, -4 },
{ 31236, 10, -4 },
{ 31236, 10, -4 },
{ -3541, 10, -3 },
{ -4041, 10, -3 },
{ 51236, 10, -4 },
{ 51236, 10, -4 },
{ -50191, 10, -4 },
{ -51236, 10, -4 },
{ 7376, 10, -4 },
{ 9953, 10, -4 },
{ -2902, 10, -4 },
{ 5759, 10, -4 },
{ 713, 10, -3 },
{ 4336, 10, -4 },
{ -22108, 10, -4 },
{ -11864, 10, -4 },
{ -27173, 10, -4 },
{ -19892, 10, -4 },
{ 18136, 10, -4 },
{ 18136, 10, -4 },
{ 34336, 10, -4 },
{ 34336, 10, -4 },
{ -37888, 10, -4 },
{ 56606, 10, -4 },
{ 54336, 10, -4 },
{ 45867, 10, -4 },
{ 45867, 10, -4 },
{ 54336, 10, -4 },
{ 56606, 10, -4 },
{ -54799, 10, -4 },
{ -56606, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
7,
9,
9,
13,
14,
14,
15,
18,
19,
20,
20,
23,
24,
27
},
aid2 {
23,
28,
10,
16,
11,
10,
13,
15,
18,
19,
16,
21,
22,
21,
22,
24,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 552, 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 1
},
{
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 '00000371E07B30004000000000000000000000000001224000003C40
0000000000005801F000001E04100000000C4CC5DA04BEC593C81408AC02357754028388A0312A
3048D8B97C6C980E2672E4B19F8F3828E4C611F8E807B8DDF28E88000000000000001000000000
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-(dimethylamino)phenyl]-2-methyl-N-(2-thienylmethyl)-3
H-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-(dimethylamino)phenyl]-2-methyl-N-(thiophen-2-ylmethy
l)-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-(dimethylamino)phenyl]-2-methyl-N-(thiophen-2-
ylmethyl)-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-[4-(dimethylamino)phenyl]-2-methyl-N-(thiophen-2-ylmethy
l)-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-(dimethylamino)phenyl]-2-methyl-N-(thiophen-2-ylmethy
l)-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-[4-(dimethylamino)phenyl]-2-methyl-N-(2-thenyl)-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/C22H23N3O2S/c1-22(21(26)24-14-17-5-4-12-28-17)13-
19-18(10-11-23-20(19)27-22)15-6-8-16(9-7-15)25(2)3/h4-12H,13-14H2,1-3H3,(H,24,
26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CUBAFOUHVCJYDP-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 { 37, 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 "393.15109816"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.5"
},
{
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)N(C)C)C(=O)NCC4=CC=CS4"
},
{
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)N(C)C)C(=O)NCC4=CC=CS4"
},
{
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 { 827, 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 "393.15109816"
}
},
count {
heavy-atom 28,
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
}
}
}