PC-Compounds ::= {
{
id {
id cid 5341736
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
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
},
charge {
{
aid 2,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
21
},
aid2 {
18,
20,
6,
6,
8,
10,
23,
9,
10,
20,
22,
9,
11,
13,
15,
12,
24,
14,
16,
14,
25,
26,
17,
22,
28,
29,
30,
18,
27,
19,
21,
31,
21,
32
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
triple,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
planar {
left 15,
ltop 10,
lbottom 22,
right 17,
rtop 18,
rbottom 27,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 61334, 10, -4 },
{ 49074, 10, -4 },
{ 42029, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 50119, 10, -4 },
{ 81279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71279, 10, -4 },
{ 2, 10, 0 },
{ 76279, 10, -4 },
{ 71279, 10, -4 },
{ 75346, 10, -4 },
{ 59255, 10, -4 },
{ 67915, 10, -4 },
{ 76279, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 82479, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 81411, 10, -4 },
{ 68563, 10, -4 }
},
y {
{ -5946, 10, -4 },
{ -2974, 10, -3 },
{ -13917, 10, -4 },
{ 20467, 10, -4 },
{ 4372, 10, -4 },
{ -19795, 10, -4 },
{ 2974, 10, -3 },
{ 1742, 10, -3 },
{ 742, 10, -3 },
{ 1242, 10, -3 },
{ 2242, 10, -3 },
{ 1742, 10, -3 },
{ 242, 10, -3 },
{ 742, 10, -3 },
{ 1242, 10, -3 },
{ 2242, 10, -3 },
{ 3759, 10, -4 },
{ -4901, 10, -4 },
{ -14036, 10, -4 },
{ -15728, 10, -4 },
{ -20728, 10, -4 },
{ 2108, 10, -3 },
{ 2636, 10, -3 },
{ 2862, 10, -3 },
{ -378, 10, -3 },
{ 432, 10, -3 },
{ 3759, 10, -4 },
{ 27789, 10, -4 },
{ 2552, 10, -3 },
{ 1705, 10, -3 },
{ -15325, 10, -4 },
{ -26894, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
5,
8,
8,
9,
11,
12,
13,
18,
19,
20
},
aid2 {
18,
20,
8,
10,
9,
10,
9,
11,
13,
12,
14,
14,
19,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2015.09.10"
},
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 { 521, 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 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 2
},
{
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 '00000371C073B0000000000000000000000000000001624000003000
0000000000005801FC00001E00140000000C0C819F0033D4B6D9D440B907A7727700A2882DAD32
A0299921367CDA8CEEB2C4BD9B9E3928ECD013C8E9A7BC80000E08000040000000201000008000
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 "(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furyl)p
rop-2-enenitrile"
},
{
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 "(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl
)-2-propenenitrile"
},
{
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 "(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-n
itrofuran-2-yl)prop-2-enenitrile"
},
{
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 "(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl
)prop-2-enenitrile"
},
{
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 "(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitrofuran-2-yl
)prop-2-enenitrile"
},
{
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 "(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furyl)a
crylonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H10N4O3/c1-9-2-4-12-13(6-9)18-15(17-12)10(8-16
)7-11-3-5-14(22-11)19(20)21/h2-7H,1H3,(H,17,18)/b10-7-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KYFKUQZHXQMABC-YFHOEESVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "294.07529019"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H10N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "294.26"
},
{
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=C1)N=C(N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N"
},
{
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=C1)N=C(N2)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C#N"
},
{
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 { 111, 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 "294.07529019"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}