PC-Compounds ::= {
{
id {
id cid 52906555
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
11,
11,
11,
13,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
10,
19,
26,
14,
7,
9,
14,
10,
12,
31,
12,
13,
32,
16,
12,
15,
10,
11,
27,
28,
29,
30,
15,
20,
17,
21,
18,
19,
18,
33,
34,
24,
22,
35,
23,
36,
23,
37,
38,
25,
39,
26,
40,
41
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 27,
parity clockwise,
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
},
conformers {
{
x {
{ 62619, 10, -4 },
{ 113497, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 113497, 10, -4 },
{ 123007, 10, -4 },
{ 123007, 10, -4 },
{ 83819, 10, -4 },
{ 87988, 10, -4 },
{ 85719, 10, -4 },
{ 77249, 10, -4 },
{ 65719, 10, -4 },
{ 48709, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 111581, 10, -4 },
{ 128023, 10, -4 },
{ 128023, 10, -4 }
},
y {
{ -697, 10, -3 },
{ -754, 10, -3 },
{ -1563, 10, -3 },
{ -697, 10, -3 },
{ 1035, 10, -3 },
{ 18398, 10, -4 },
{ -697, 10, -3 },
{ 2303, 10, -4 },
{ 169, 10, -3 },
{ 169, 10, -3 },
{ 1035, 10, -3 },
{ 1035, 10, -3 },
{ 1535, 10, -3 },
{ -1563, 10, -3 },
{ 535, 10, -3 },
{ -1563, 10, -3 },
{ -24291, 10, -4 },
{ -24291, 10, -4 },
{ -1563, 10, -3 },
{ 2035, 10, -3 },
{ 35, 10, -3 },
{ 1535, 10, -3 },
{ 535, 10, -3 },
{ -23721, 10, -4 },
{ -2063, 10, -3 },
{ -1063, 10, -3 },
{ 169, 10, -3 },
{ 725, 10, -3 },
{ 1572, 10, -3 },
{ 1345, 10, -3 },
{ 1572, 10, -3 },
{ 24291, 10, -4 },
{ -2966, 10, -3 },
{ -2966, 10, -3 },
{ 2655, 10, -3 },
{ -585, 10, -3 },
{ 1845, 10, -3 },
{ 225, 10, -3 },
{ -29617, 10, -4 },
{ -24275, 10, -4 },
{ -6986, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
6,
6,
7,
8,
8,
9,
13,
13,
14,
15,
16,
17,
19,
20,
21,
22,
24,
25
},
aid2 {
19,
26,
7,
14,
12,
13,
16,
12,
15,
11,
15,
20,
17,
21,
18,
18,
24,
22,
23,
23,
25,
26
}
}
}
}
}
},
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 { 634, 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 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 4
},
{
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 '00000371C07BB0000000000000000000000000000001624000003040
0000000000005801FC00001E0018000000082CE1960633D4B6C99440A801AD72F40492882DA532
A01B9921BE7CD88C6EB2C4BDBB963928ECDF13C8E9A79848000000000000000000200000000000
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 "(2R)-N-(1H-benzimidazol-2-yl)-2-[3-(2-furyl)-6-oxo-pyridaz
in-1-yl]propanamide"
},
{
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 "(2R)-N-(1H-benzimidazol-2-yl)-2-[3-(2-furanyl)-6-oxo-1-pyr
idazinyl]propanamide"
},
{
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 "(2R)-N-(1H-benzimidazol-2-yl)-2-[3-(f
uran-2-yl)-6-oxopyridazin-1-yl]propanamide"
},
{
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 "(2R)-N-(1H-benzimidazol-2-yl)-2-[3-(furan-2-yl)-6-oxopyrid
azin-1-yl]propanamide"
},
{
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 "(2R)-N-(1H-benzimidazol-2-yl)-2-[3-(furan-2-yl)-6-oxidanyl
idene-pyridazin-1-yl]propanamide"
},
{
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 "(2R)-N-(1H-benzimidazol-2-yl)-2-[3-(2-furyl)-6-keto-pyrida
zin-1-yl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H15N5O3/c1-11(17(25)21-18-19-12-5-2-3-6-13(12)
20-18)23-16(24)9-8-14(22-23)15-7-4-10-26-15/h2-11H,1H3,(H2,19,20,21,25)/t11-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JQIJVFZBCKXPJQ-LLVKDONJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "349.11748936"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H15N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "349.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NC1=NC2=CC=CC=C2N1)N3C(=O)C=CC(=N3)C4=CC=CO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](C(=O)NC1=NC2=CC=CC=C2N1)N3C(=O)C=CC(=N3)C4=CC=CO4"
},
{
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 "349.11748936"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}