PC-Compounds ::= {
{
id {
id cid 56642942
},
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
},
element {
i,
o,
o,
o,
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,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
10,
10,
10,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
22,
22,
22
},
aid2 {
8,
14,
9,
14,
21,
16,
19,
22,
7,
21,
36,
18,
9,
11,
12,
11,
13,
18,
23,
13,
24,
25,
26,
27,
16,
17,
21,
28,
20,
29,
31,
20,
30,
32,
33,
34,
35
},
order {
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 18,
rtop 10,
rbottom 31,
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,
33,
34,
35,
36
},
conformers {
{
x {
{ 49112, 10, -4 },
{ 92774, 10, -4 },
{ 92774, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 83312, 10, -4 },
{ 83312, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 9861, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 60622, 10, -4 },
{ 103219, 10, -4 },
{ 103219, 10, -4 },
{ 28059, 10, -4 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 57331, 10, -4 },
{ 0, 10, 0 },
{ 2023, 10, -3 },
{ 1403, 10, -3 },
{ 783, 10, -3 },
{ 4001, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 49222, 10, -4 },
{ 33127, 10, -4 },
{ 36174, 10, -4 },
{ 66174, 10, -4 },
{ 51174, 10, -4 },
{ 46174, 10, -4 },
{ 46174, 10, -4 },
{ 36174, 10, -4 },
{ 46174, 10, -4 },
{ 51174, 10, -4 },
{ 31174, 10, -4 },
{ 36174, 10, -4 },
{ 41174, 10, -4 },
{ 51174, 10, -4 },
{ 61174, 10, -4 },
{ 46174, 10, -4 },
{ 51174, 10, -4 },
{ 61174, 10, -4 },
{ 51174, 10, -4 },
{ 46174, 10, -4 },
{ 76174, 10, -4 },
{ 57374, 10, -4 },
{ 24974, 10, -4 },
{ 33074, 10, -4 },
{ 37027, 10, -4 },
{ 45322, 10, -4 },
{ 64274, 10, -4 },
{ 39974, 10, -4 },
{ 64274, 10, -4 },
{ 57374, 10, -4 },
{ 48074, 10, -4 },
{ 76174, 10, -4 },
{ 82374, 10, -4 },
{ 76174, 10, -4 },
{ 57374, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
10,
10,
12,
15,
15,
17,
19
},
aid2 {
16,
19,
9,
11,
12,
11,
13,
13,
16,
17,
20,
20
}
}
}
}
}
},
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 { 402, 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 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 '00000371C07330000002000000000000000000000001200000003C40
0000000000004801C000001E00180000000C04C19A073E8E936E1400A802317754009288203522
201AD8213EECD81D26FAC4F59BA431AA64C811CEE9C798C1100E20000100000040004000020000
008000000000000000'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)-1,3-benzodioxol-5-ylmethyleneamino]-1-methyl-pyridi
n-1-ium-3-carboxamide;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)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-3-py
ridin-1-iumcarboxamide;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)-1,3-benzodioxol-5-ylmethylideneamino]
-1-methylpyridin-1-ium-3-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)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylpyrid
in-1-ium-3-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)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-pyri
din-1-ium-3-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 "1-methyl-N-[(E)-piperonylideneamino]pyridin-1-ium-3-carbox
amide;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/C15H13N3O3.HI/c1-18-6-2-3-12(9-18)15(19)17-16-8-1
1-4-5-13-14(7-11)21-10-20-13;/h2-9H,10H2,1H3;1H/b16-8+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MHRLVUOUDLEEFT-OHGISNTKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.00799"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H14IN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.19"
},
{
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=CC(=C1)C(=O)NN=CC2=CC3=C(C=C2)OCO3.[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=CC(=C1)C(=O)N/N=C/C2=CC3=C(C=C2)OCO3.[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 { 638, 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 "411.00799"
}
},
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 2,
tautomers -1
}
}
}