PC-Compounds ::= {
{
id {
id cid 46994776
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
26,
27,
27,
28,
28,
28,
29
},
aid2 {
13,
26,
29,
25,
9,
10,
31,
8,
13,
32,
9,
11,
21,
25,
44,
9,
12,
30,
11,
14,
16,
33,
34,
35,
15,
17,
36,
19,
20,
18,
37,
18,
38,
39,
22,
40,
23,
41,
22,
23,
42,
43,
25,
26,
27,
28,
29,
45,
46,
47,
48,
49
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 30,
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
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 115983, 10, -4 },
{ 112619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 112619, 10, -4 },
{ 107619, 10, -4 },
{ 108551, 10, -4 },
{ 122564, 10, -4 },
{ 9877, 10, -3 },
{ 124643, 10, -4 },
{ 59519, 10, -4 },
{ 48709, 10, -4 },
{ 64519, 10, -4 },
{ 72988, 10, -4 },
{ 70719, 10, -4 },
{ 62249, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 71419, 10, -4 },
{ 103819, 10, -4 },
{ 79519, 10, -4 },
{ 94519, 10, -4 },
{ 126713, 10, -4 },
{ 97481, 10, -4 },
{ 92705, 10, -4 },
{ 100059, 10, -4 },
{ 130307, 10, -4 }
},
y {
{ 26924, 10, -4 },
{ -40864, 10, -4 },
{ -7717, 10, -4 },
{ 34971, 10, -4 },
{ 18264, 10, -4 },
{ 18876, 10, -4 },
{ -16377, 10, -4 },
{ 26924, 10, -4 },
{ 26924, 10, -4 },
{ 31924, 10, -4 },
{ 21924, 10, -4 },
{ 35584, 10, -4 },
{ 18264, 10, -4 },
{ 36924, 10, -4 },
{ 9603, 10, -4 },
{ 16924, 10, -4 },
{ 31924, 10, -4 },
{ 21924, 10, -4 },
{ 9603, 10, -4 },
{ 943, 10, -4 },
{ -7717, 10, -4 },
{ 943, 10, -4 },
{ -7717, 10, -4 },
{ -25038, 10, -4 },
{ -16377, 10, -4 },
{ -34173, 10, -4 },
{ -26083, 10, -4 },
{ -36252, 10, -4 },
{ -35864, 10, -4 },
{ 21554, 10, -4 },
{ 40864, 10, -4 },
{ 12894, 10, -4 },
{ 32484, 10, -4 },
{ 40954, 10, -4 },
{ 38684, 10, -4 },
{ 43124, 10, -4 },
{ 10724, 10, -4 },
{ 35024, 10, -4 },
{ 18824, 10, -4 },
{ 14973, 10, -4 },
{ 943, 10, -4 },
{ 943, 10, -4 },
{ -13086, 10, -4 },
{ -21747, 10, -4 },
{ -21475, 10, -4 },
{ -30188, 10, -4 },
{ -37541, 10, -4 },
{ -42317, 10, -4 },
{ -38386, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
6,
8,
10,
10,
11,
14,
15,
15,
16,
17,
19,
20,
21,
21,
24,
24,
27
},
aid2 {
26,
29,
9,
10,
9,
11,
12,
11,
14,
16,
17,
19,
20,
18,
18,
22,
23,
22,
23,
26,
27,
29
}
}
}
}
}
},
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 { 593, 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 4
},
{
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 3
},
{
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 '00000371E07BB0000000000000000000000000000001624000003060
0000000000005801FC00001E00100000000C2CE19F0633D4B6C99440A803AF72F40082882DA532
A00999A13E7CD88C6EBECCBD9B963968EEF613C8E9A7BF89009E08000000000000201000000000
000040000000000000'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-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-met
hyl-furan-3-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-[4-[[1-(1H-benzimidazol-2-yl)ethylamino]-oxomethyl]pheny
l]-2-methyl-3-furancarboxamide"
},
{
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-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl
]phenyl]-2-methylfuran-3-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-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-met
hylfuran-3-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-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-met
hyl-furan-3-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-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-met
hyl-3-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H20N4O3/c1-13(20-25-18-5-3-4-6-19(18)26-20)23-
21(27)15-7-9-16(10-8-15)24-22(28)17-11-12-29-14(17)2/h3-13H,1-2H3,(H,23,27)(H,
24,28)(H,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SQAQXXPYBSJHMH-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 { 3, 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 "388.15354051"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)NC(C)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)NC(C)C3=NC4=CC=CC=C4N3"
},
{
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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.15354051"
}
},
count {
heavy-atom 29,
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
}
}
}