PC-Compounds ::= {
{
id {
id cid 53533194
},
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
},
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,
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,
19,
21,
22,
22,
23,
23,
23,
24
},
aid2 {
13,
21,
24,
20,
9,
10,
26,
8,
13,
27,
9,
11,
14,
20,
37,
9,
12,
25,
11,
15,
16,
28,
29,
30,
14,
31,
32,
17,
33,
18,
34,
18,
35,
36,
20,
21,
22,
23,
24,
38,
39,
40,
41,
42
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 25,
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
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 123007, 10, -4 },
{ 92619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 113497, 10, -4 },
{ 113497, 10, -4 },
{ 110406, 10, -4 },
{ 123007, 10, -4 },
{ 68819, 10, -4 },
{ 48709, 10, -4 },
{ 64519, 10, -4 },
{ 72988, 10, -4 },
{ 70719, 10, -4 },
{ 62249, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 111581, 10, -4 },
{ 10451, 10, -3 },
{ 108491, 10, -4 },
{ 116303, 10, -4 },
{ 128023, 10, -4 }
},
y {
{ 1482, 10, -3 },
{ -1616, 10, -3 },
{ -1982, 10, -3 },
{ 22868, 10, -4 },
{ 616, 10, -3 },
{ 6773, 10, -4 },
{ -25, 10, -2 },
{ 1482, 10, -3 },
{ 1482, 10, -3 },
{ 1982, 10, -3 },
{ 982, 10, -3 },
{ 23481, 10, -4 },
{ 616, 10, -3 },
{ -25, 10, -2 },
{ 2482, 10, -3 },
{ 482, 10, -3 },
{ 1982, 10, -3 },
{ 982, 10, -3 },
{ -1116, 10, -3 },
{ -1116, 10, -3 },
{ -1925, 10, -3 },
{ -307, 10, -3 },
{ -28761, 10, -4 },
{ -616, 10, -3 },
{ 1482, 10, -3 },
{ 28761, 10, -4 },
{ 791, 10, -4 },
{ 20381, 10, -4 },
{ 2885, 10, -3 },
{ 26581, 10, -4 },
{ -4621, 10, -4 },
{ -8606, 10, -4 },
{ 31021, 10, -4 },
{ -138, 10, -3 },
{ 2292, 10, -3 },
{ 672, 10, -3 },
{ 2869, 10, -4 },
{ 2826, 10, -4 },
{ -26845, 10, -4 },
{ -34658, 10, -4 },
{ -30677, 10, -4 },
{ -2516, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
6,
8,
10,
10,
11,
15,
16,
17,
19,
19,
22
},
aid2 {
21,
24,
9,
10,
9,
11,
12,
11,
15,
16,
17,
18,
18,
21,
22,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 473, 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 '00000371E07BB0000000000000000000000000000001624000003000
0000000000005801FC00001E00100000000C2CE19F0633D4B6C99440A803AF72F40082882DA532
A00999A1BE7CD88C6EBECCBDBB963968EEF613C8E9A7BF00000A00000000000000200000000000
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-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-oxo-ethyl]-2-m
ethyl-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-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-2-me
thyl-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-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-
oxoethyl]-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-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]-2-me
thylfuran-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-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-oxidanylidene-
ethyl]-2-methyl-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-[2-[1-(1H-benzimidazol-2-yl)ethylamino]-2-keto-ethyl]-2-
methyl-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/C17H18N4O3/c1-10(16-20-13-5-3-4-6-14(13)21-16)19-
15(22)9-18-17(23)12-7-8-24-11(12)2/h3-8,10H,9H2,1-2H3,(H,18,23)(H,19,22)(H,20,
21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PAYKCJYHXKQJDU-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 { 15, 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 "326.13789045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H18N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.35"
},
{
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)NCC(=O)NC(C)C2=NC3=CC=CC=C3N2"
},
{
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)NCC(=O)NC(C)C2=NC3=CC=CC=C3N2"
},
{
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 "326.13789045"
}
},
count {
heavy-atom 24,
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
}
}
}