PC-Compounds ::= {
{
id {
id cid 44246753
},
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,
44,
45,
46,
47,
48,
49,
50
},
element {
br,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26
},
aid2 {
23,
12,
16,
26,
49,
27,
50,
26,
27,
14,
18,
38,
17,
18,
10,
18,
44,
19,
12,
13,
28,
29,
30,
31,
20,
32,
33,
17,
34,
35,
16,
19,
21,
22,
36,
37,
25,
39,
40,
41,
23,
42,
24,
43,
24,
45,
46,
47,
48,
27
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop -1,
lbottom 9,
right 19,
rtop 15,
rbottom 25,
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,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 60737, 10, -4 },
{ 34757, 10, -4 },
{ 52077, 10, -4 },
{ 43417, 10, -4 },
{ 75697, 10, -4 },
{ 83787, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 85478, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 90478, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 52077, 10, -4 },
{ 43417, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 91142, 10, -4 },
{ 83562, 10, -4 },
{ 94627, 10, -4 },
{ 95494, 10, -4 },
{ 71089, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 7136, 10, -3 },
{ 43301, 10, -4 },
{ 60622, 10, -4 },
{ 57331, 10, -4 },
{ 51771, 10, -4 },
{ 43301, 10, -4 },
{ 45571, 10, -4 },
{ 66107, 10, -4 },
{ 29387, 10, -4 }
},
y {
{ 62, 10, -2 },
{ 262, 10, -2 },
{ 104121, 10, -4 },
{ 109121, 10, -4 },
{ 119121, 10, -4 },
{ 94121, 10, -4 },
{ 66145, 10, -4 },
{ 52133, 10, -4 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 68224, 10, -4 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 59564, 10, -4 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 412, 10, -2 },
{ 109121, 10, -4 },
{ 104121, 10, -4 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 1645, 10, -3 },
{ 70746, 10, -4 },
{ 74121, 10, -4 },
{ 54957, 10, -4 },
{ 63208, 10, -4 },
{ 70294, 10, -4 },
{ 31569, 10, -4 },
{ 293, 10, -2 },
{ 20831, 10, -4 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 543, 10, -2 },
{ 0, 10, 0 },
{ 46569, 10, -4 },
{ 443, 10, -2 },
{ 35831, 10, -4 },
{ 107221, 10, -4 },
{ 106021, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
21,
22,
23
},
aid2 {
16,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 457, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07BB8000010000000000000000000000001000000003000
00000000000000010000001E0058080001AC0CE19806330E82E20600A80320F22C021208012020
040D88807E08B88D66A284391A923820B4D81309AA1780C0A00E00100010000800000020002000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-1-(5-bromo-2-butoxy-phenyl)ethylideneamino]-4,5-dih
ydro-1H-imidazol-2-amine;oxalic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-1-(5-bromo-2-butoxyphenyl)ethylideneamino]-4,5-dihy
dro-1H-imidazol-2-amine;oxalic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-1-(5-bromo-2-butoxyphenyl)ethylidenea
mino]-4,5-dihydro-1H-imidazol-2-amine;oxalic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-1-(5-bromo-2-butoxyphenyl)ethylideneamino]-4,5-dihy
dro-1H-imidazol-2-amine;oxalic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(E)-1-(5-bromanyl-2-butoxy-phenyl)ethylideneamino]-4,5-
dihydro-1H-imidazol-2-amine;ethanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(E)-1-(5-bromo-2-butoxy-phenyl)ethylideneamino]-(2-imidaz
olin-2-yl)amine;oxalic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H21BrN4O.C2H2O4/c1-3-4-9-21-14-6-5-12(16)10-13
(14)11(2)19-20-15-17-7-8-18-15;3-1(4)2(5)6/h5-6,10H,3-4,7-9H2,1-2H3,(H2,17,18,
20);(H,3,4)(H,5,6)/b19-11+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BULHNXRMCMUYQG-YLFUTEQJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.08518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H23BrN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "443.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCOC1=C(C=C(C=C1)Br)C(=NNC2=NCCN2)C.C(=O)(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCOC1=C(C=C(C=C1)Br)/C(=N/NC2=NCCN2)/C.C(=O)(C(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 133, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.08518"
}
},
count {
heavy-atom 27,
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
}
}
}