PC-Compounds ::= {
{
id {
id cid 49786370
},
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,
60
},
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,
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,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
12,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
30,
30,
31,
31,
33,
33,
33
},
aid2 {
8,
11,
13,
32,
33,
29,
13,
15,
39,
11,
19,
29,
56,
57,
9,
12,
13,
10,
34,
35,
11,
14,
36,
37,
38,
16,
17,
18,
40,
41,
21,
22,
19,
42,
20,
43,
44,
45,
23,
46,
47,
24,
48,
25,
49,
27,
28,
26,
29,
26,
50,
51,
30,
52,
31,
53,
32,
54,
32,
55,
58,
59,
60
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 69844, 10, -4 },
{ 70618, 10, -4 },
{ 54641, 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 },
{ 67754, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 66709, 10, -4 },
{ 2, 10, 0 },
{ 74799, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 73754, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 64618, 10, -4 },
{ 81844, 10, -4 },
{ 45981, 10, -4 },
{ 63573, 10, -4 },
{ 80798, 10, -4 },
{ 71663, 10, -4 },
{ 78708, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 64353, 10, -4 },
{ 65725, 10, -4 },
{ 57065, 10, -4 },
{ 54, 10, -1 },
{ 73714, 10, -4 },
{ 70472, 10, -4 },
{ 14631, 10, -4 },
{ 60749, 10, -4 },
{ 63991, 10, -4 },
{ 14631, 10, -4 },
{ 80759, 10, -4 },
{ 77517, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 59602, 10, -4 },
{ 87508, 10, -4 },
{ 57909, 10, -4 },
{ 85814, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 75064, 10, -4 },
{ 83724, 10, -4 },
{ 82352, 10, -4 }
},
y {
{ 6994, 10, -4 },
{ 13231, 10, -4 },
{ -62264, 10, -4 },
{ 50041, 10, -4 },
{ -782, 10, -4 },
{ 5041, 10, -4 },
{ 65041, 10, -4 },
{ 15041, 10, -4 },
{ 23089, 10, -4 },
{ 20041, 10, -4 },
{ 10041, 10, -4 },
{ 20919, 10, -4 },
{ 9164, 10, -4 },
{ 25041, 10, -4 },
{ -666, 10, -3 },
{ 35041, 10, -4 },
{ 20041, 10, -4 },
{ -16605, 10, -4 },
{ 10041, 10, -4 },
{ -22483, 10, -4 },
{ 40041, 10, -4 },
{ 40041, 10, -4 },
{ -32428, 10, -4 },
{ 50041, 10, -4 },
{ 50041, 10, -4 },
{ 55041, 10, -4 },
{ -36495, 10, -4 },
{ -38306, 10, -4 },
{ 55041, 10, -4 },
{ -4644, 10, -3 },
{ -48251, 10, -4 },
{ -52318, 10, -4 },
{ -68141, 10, -4 },
{ 26181, 10, -4 },
{ 28758, 10, -4 },
{ 15903, 10, -4 },
{ 24564, 10, -4 },
{ 25935, 10, -4 },
{ -3303, 10, -4 },
{ -8369, 10, -4 },
{ -1087, 10, -4 },
{ 23141, 10, -4 },
{ -14896, 10, -4 },
{ -22177, 10, -4 },
{ 6941, 10, -4 },
{ -24192, 10, -4 },
{ -1691, 10, -3 },
{ 36941, 10, -4 },
{ 36941, 10, -4 },
{ 53141, 10, -4 },
{ 61241, 10, -4 },
{ -32851, 10, -4 },
{ -35784, 10, -4 },
{ -48962, 10, -4 },
{ -51895, 10, -4 },
{ 68141, 10, -4 },
{ 68141, 10, -4 },
{ -73157, 10, -4 },
{ -71786, 10, -4 },
{ -63126, 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,
16,
16,
17,
21,
22,
23,
23,
24,
25,
27,
28,
30,
31
},
aid2 {
11,
19,
12,
11,
14,
17,
21,
22,
19,
24,
25,
27,
28,
26,
26,
30,
31,
32,
32
}
}
}
}
}
},
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 { 68, 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 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 8
},
{
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
8000000000005801D000001E00100000000C44C19A063E8692C81400A802317754028288203522
2008D8A17E6CD80E2672C4B59F8F3928E4D611D8E987B8DDF28EA0000200000000004000040000
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-(3-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]-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 "4-(3-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]-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 "4-(3-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]
-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 "4-(3-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]-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 "4-(3-aminocarbonylphenyl)-N-[3-(4-methoxyphenyl)propyl]-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-carbamoylphenyl)-N-[3-(4-methoxyphenyl)propyl]-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/C26H27N3O4/c1-26(25(31)29-13-4-5-17-8-10-20(32-2)
11-9-17)16-22-21(12-14-28-24(22)33-26)18-6-3-7-19(15-18)23(27)30/h3,6-12,14-15
H,4-5,13,16H2,1-2H3,(H2,27,30)(H,29,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LNFCSBUGOFBKML-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 { 35, 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 "445.20015635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H27N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.5"
},
{
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(=CC=C3)C(=O)N)C(=O)NCCCC4=CC=C(C
=C4)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(=CC=C3)C(=O)N)C(=O)NCCCC4=CC=C(C
=C4)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 { 104, 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 "445.20015635"
}
},
count {
heavy-atom 33,
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
}
}
}