PC-Compounds ::= {
{
id {
id cid 49790960
},
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,
57,
58,
59
},
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,
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,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
12,
13,
13,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
8,
11,
14,
26,
31,
28,
32,
14,
20,
39,
11,
17,
21,
29,
30,
9,
12,
14,
10,
33,
34,
11,
13,
35,
36,
37,
15,
16,
18,
19,
17,
38,
40,
22,
41,
23,
42,
24,
25,
22,
23,
43,
44,
26,
45,
27,
46,
28,
28,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 12,
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,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 69844, 10, -4 },
{ 73754, 10, -4 },
{ 92024, 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 },
{ 2866, 10, -3 },
{ 60709, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 67754, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 66709, 10, -4 },
{ 76889, 10, -4 },
{ 74799, 10, -4 },
{ 8498, 10, -3 },
{ 83934, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 64618, 10, -4 },
{ 10116, 10, -3 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 64353, 10, -4 },
{ 65725, 10, -4 },
{ 57065, 10, -4 },
{ 14631, 10, -4 },
{ 54, 10, -1 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 61045, 10, -4 },
{ 77537, 10, -4 },
{ 90643, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4042, 10, -3 },
{ 4269, 10, -3 },
{ 3422, 10, -3 },
{ 62096, 10, -4 },
{ 58954, 10, -4 },
{ 6714, 10, -3 },
{ 103682, 10, -4 },
{ 106824, 10, -4 },
{ 98638, 10, -4 }
},
y {
{ -9779, 10, -4 },
{ -3542, 10, -4 },
{ -49201, 10, -4 },
{ -41066, 10, -4 },
{ -17555, 10, -4 },
{ -11732, 10, -4 },
{ 48268, 10, -4 },
{ -1732, 10, -4 },
{ 6316, 10, -4 },
{ 3268, 10, -4 },
{ -6732, 10, -4 },
{ 4146, 10, -4 },
{ 8268, 10, -4 },
{ -761, 10, -3 },
{ 18268, 10, -4 },
{ 3268, 10, -4 },
{ -6732, 10, -4 },
{ 23268, 10, -4 },
{ 23268, 10, -4 },
{ -23433, 10, -4 },
{ 38268, 10, -4 },
{ 33268, 10, -4 },
{ 33268, 10, -4 },
{ -33378, 10, -4 },
{ -19365, 10, -4 },
{ -39256, 10, -4 },
{ -25243, 10, -4 },
{ -35188, 10, -4 },
{ 53268, 10, -4 },
{ 53268, 10, -4 },
{ -53268, 10, -4 },
{ -36999, 10, -4 },
{ 9408, 10, -4 },
{ 11985, 10, -4 },
{ -87, 10, -3 },
{ 779, 10, -3 },
{ 9162, 10, -4 },
{ 6368, 10, -4 },
{ -20076, 10, -4 },
{ -9832, 10, -4 },
{ 20168, 10, -4 },
{ 20168, 10, -4 },
{ 36368, 10, -4 },
{ 36368, 10, -4 },
{ -359, 10, -2 },
{ -13199, 10, -4 },
{ -22721, 10, -4 },
{ 58638, 10, -4 },
{ 56368, 10, -4 },
{ 47899, 10, -4 },
{ 47899, 10, -4 },
{ 56368, 10, -4 },
{ 58638, 10, -4 },
{ -47604, 10, -4 },
{ -5579, 10, -3 },
{ -58932, 10, -4 },
{ -42663, 10, -4 },
{ -34477, 10, -4 },
{ -31335, 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,
13,
15,
15,
16,
18,
19,
20,
20,
21,
21,
24,
25,
26,
27
},
aid2 {
11,
17,
12,
11,
13,
16,
18,
19,
17,
22,
23,
24,
25,
22,
23,
26,
27,
28,
28
}
}
}
}
}
},
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 { 639, 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 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 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 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 '00000371E07B38000000000000000000000000000001200000003C60
8000000000005801D000001E00100000000C4CC19A063EC693C81400A802357754028288203122
2008D8217EEC980F2672C4B19F8F382AE6D419DAE807B8DDF38E88400002000040001080000400
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 "N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-meth
yl-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-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-meth
yl-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-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]
-2-methyl-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 "N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-meth
yl-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 "N-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-meth
yl-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-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)phenyl]-2-meth
yl-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/C25H27N3O4/c1-25(24(29)27-17-8-11-21(30-4)22(14-1
7)31-5)15-20-19(12-13-26-23(20)32-25)16-6-9-18(10-7-16)28(2)3/h6-14H,15H2,1-5H
3,(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 "JXTYODTVJPDGEU-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 { 4, 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 "433.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "433.5"
},
{
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)NC4=CC(=C(C=C4
)OC)OC"
},
{
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)NC4=CC(=C(C=C4
)OC)OC"
},
{
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 { 729, 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 "433.20015635"
}
},
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
}
}
}