PC-Compounds ::= {
{
id {
id cid 56642905
},
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
},
element {
i,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
14,
14,
15,
15,
16,
17,
17,
18
},
aid2 {
14,
18,
13,
8,
9,
12,
6,
13,
26,
16,
10,
11,
13,
10,
19,
11,
20,
21,
22,
23,
24,
25,
15,
16,
17,
27,
28,
18,
29,
30
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 16,
rtop 14,
rbottom 28,
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
},
conformers {
{
x {
{ 65337, 10, -4 },
{ 2326, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 3944, 10, -3 },
{ 3135, 10, -3 },
{ 3635, 10, -3 },
{ 2635, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 28059, 10, -4 },
{ 45337, 10, -4 },
{ 3672, 10, -3 },
{ 39994, 10, -4 },
{ 22706, 10, -4 }
},
y {
{ 45802, 10, -4 },
{ 82078, 10, -4 },
{ 512, 10, -2 },
{ 162, 10, -2 },
{ 512, 10, -2 },
{ 612, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 62, 10, -2 },
{ 462, 10, -2 },
{ 762, 10, -2 },
{ 82078, 10, -4 },
{ 662, 10, -2 },
{ 91588, 10, -4 },
{ 91588, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 481, 10, -2 },
{ 80162, 10, -4 },
{ 631, 10, -2 },
{ 96604, 10, -4 },
{ 96604, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
7,
7,
8,
9,
14,
15,
17
},
aid2 {
14,
18,
8,
9,
10,
11,
10,
11,
15,
17,
18
}
}
}
}
}
},
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 { 286, 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 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 3
},
{
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 '00000371C07330000002000000000000000000000001200000002C00
0000000000000001E000001E00180000000C04E19A063E84936E1440A802B977D4049288203522
201AD8213E6CD80C26F2C4B59B863928E4C811C8E9869C00000A00000000000000000000000000
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 "N-[(E)-2-furylmethyleneamino]-1-methyl-pyridin-1-ium-4-car
boxamide;iodide"
},
{
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-[(E)-2-furanylmethylideneamino]-1-methyl-4-pyridin-1-ium
carboxamide;iodide"
},
{
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-[(E)-furan-2-ylmethylideneamino]-1-methylp
yridin-1-ium-4-carboxamide;iodide"
},
{
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-[(E)-furan-2-ylmethylideneamino]-1-methylpyridin-1-ium-4
-carboxamide;iodide"
},
{
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-[(E)-furan-2-ylmethylideneamino]-1-methyl-pyridin-1-ium-
4-carboxamide;iodide"
},
{
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-[(E)-2-furfurylideneamino]-1-methyl-pyridin-1-ium-4-carb
oxamide;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H11N3O2.HI/c1-15-6-4-10(5-7-15)12(16)14-13-9-1
1-3-2-8-17-11;/h2-9H,1H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YWANFOUZJJWRQF-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.99742"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H12IN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "357.15"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+]1=CC=C(C=C1)C(=O)NN=CC2=CC=CO2.[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+]1=CC=C(C=C1)C(=O)N/N=C/C2=CC=CO2.[I-]"
},
{
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 { 585, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "356.99742"
}
},
count {
heavy-atom 18,
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 2,
tautomers -1
}
}
}