PC-Compounds ::= {
{
id {
id cid 56642895
},
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,
43
},
element {
br,
o,
o,
o,
n,
n,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
12,
12,
12,
13,
14,
15,
16,
16,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
43,
13,
20,
14,
21,
15,
22,
9,
11,
27,
8,
11,
18,
10,
11,
17,
10,
23,
24,
25,
26,
13,
16,
17,
14,
15,
19,
19,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 6,
right 17,
rtop 12,
rbottom 29,
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,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 89513, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 57806, 10, -4 },
{ 4001, 10, -3 },
{ 49716, 10, -4 },
{ 4001, 10, -3 },
{ 64497, 10, -4 },
{ 59497, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 68646, 10, -4 },
{ 69513, 10, -4 },
{ 65161, 10, -4 },
{ 57582, 10, -4 },
{ 59095, 10, -4 },
{ 4538, 10, -3 },
{ 25981, 10, -4 },
{ 3445, 10, -3 },
{ 25981, 10, -4 },
{ 2825, 10, -3 },
{ 4538, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 3691, 10, -3 },
{ 4538, 10, -3 },
{ 4311, 10, -3 },
{ 99513, 10, -4 }
},
y {
{ 41645, 10, -4 },
{ 40369, 10, -4 },
{ 20369, 10, -4 },
{ 10369, 10, -4 },
{ 66302, 10, -4 },
{ 65369, 10, -4 },
{ 80315, 10, -4 },
{ 55369, 10, -4 },
{ 73733, 10, -4 },
{ 82394, 10, -4 },
{ 70369, 10, -4 },
{ 40369, 10, -4 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 35369, 10, -4 },
{ 50369, 10, -4 },
{ 70369, 10, -4 },
{ 25369, 10, -4 },
{ 35369, 10, -4 },
{ 10369, 10, -4 },
{ 5369, 10, -4 },
{ 69126, 10, -4 },
{ 77378, 10, -4 },
{ 84916, 10, -4 },
{ 8829, 10, -3 },
{ 60238, 10, -4 },
{ 38469, 10, -4 },
{ 53469, 10, -4 },
{ 75739, 10, -4 },
{ 73469, 10, -4 },
{ 65, 10, -1 },
{ 22269, 10, -4 },
{ 40739, 10, -4 },
{ 32269, 10, -4 },
{ 3, 10, 0 },
{ 10369, 10, -4 },
{ 4169, 10, -4 },
{ 10369, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 41645, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
14,
15,
16
},
aid2 {
13,
16,
14,
15,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 388, 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 6
},
{
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 '00000371E073B0000010000000000000000000000001000000003000
00000000000000010000001E00180000000C04C19806330682C00400A002306324001208012020
000D88802E88988D67A284391A9030223DD8170AA80780E03C0E20000108000840004000021000
108000000000000000'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-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methyleneamino]-4,
5-dihydro-1H-imidazol-2-amine;hydrobromide"
},
{
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-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-
4,5-dihydro-1H-imidazol-2-amine;hydrobromide"
},
{
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-methyl-N-[(E)-(2,3,4-trimethoxyphen
yl)methylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide"
},
{
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-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-
4,5-dihydro-1H-imidazol-2-amine;hydrobromide"
},
{
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-methyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-
4,5-dihydro-1H-imidazol-2-amine;hydrobromide"
},
{
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 "2-imidazolin-2-yl-methyl-[(E)-(2,3,4-trimethoxybenzylidene
)amino]amine;hydrobromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H20N4O3.BrH/c1-18(14-15-7-8-16-14)17-9-10-5-6-
11(19-2)13(21-4)12(10)20-3;/h5-6,9H,7-8H2,1-4H3,(H,15,16);1H/b17-9+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQMOZCNGUKZMBW-WWIHJBQESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.07970"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H21BrN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=NCCN1)N=CC2=C(C(=C(C=C2)OC)OC)OC.Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=NCCN1)/N=C/C2=C(C(=C(C=C2)OC)OC)OC.Br"
},
{
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 { 677, 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 "372.07970"
}
},
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
}
}
}