PC-Compounds ::= {
{
id {
id cid 17573032
},
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
},
element {
br,
cl,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
27,
27,
27,
28,
29
},
aid2 {
18,
26,
12,
14,
13,
22,
9,
10,
7,
23,
28,
28,
45,
46,
29,
30,
30,
47,
48,
13,
18,
17,
15,
31,
32,
20,
21,
17,
19,
23,
33,
19,
34,
24,
35,
25,
36,
27,
37,
38,
39,
26,
40,
26,
41,
42,
43,
44,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 7,
right 23,
rtop 16,
rbottom 39,
parity same,
type planar
},
planar {
left 7,
ltop -1,
lbottom 6,
right 28,
rtop 8,
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,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 44487, 10, -4 },
{ 2, 10, 0 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 42213, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 27166, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 72588, 10, -4 },
{ 76574, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 84497, 10, -4 },
{ 56438, 10, -4 },
{ 31841, 10, -4 },
{ 39812, 10, -4 },
{ 67177, 10, -4 },
{ 84497, 10, -4 },
{ 56438, 10, -4 },
{ 30266, 10, -4 },
{ 21797, 10, -4 },
{ 24066, 10, -4 },
{ 49856, 10, -4 },
{ 39118, 10, -4 },
{ 40924, 10, -4 },
{ 4811, 10, -3 }
},
y {
{ 405, 10, -3 },
{ 5905, 10, -3 },
{ 1405, 10, -3 },
{ 405, 10, -3 },
{ -37586, 10, -4 },
{ -3095, 10, -3 },
{ -4095, 10, -3 },
{ -5595, 10, -3 },
{ -45017, 10, -4 },
{ -28926, 10, -4 },
{ -24314, 10, -4 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ -1095, 10, -3 },
{ 3405, 10, -3 },
{ 3405, 10, -3 },
{ -95, 10, -3 },
{ -2595, 10, -3 },
{ 4405, 10, -3 },
{ 4405, 10, -3 },
{ 4905, 10, -3 },
{ 405, 10, -3 },
{ -4595, 10, -3 },
{ -4095, 10, -3 },
{ -31005, 10, -4 },
{ 13224, 10, -4 },
{ 20127, 10, -4 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -2905, 10, -3 },
{ 4715, 10, -3 },
{ 4715, 10, -3 },
{ 9419, 10, -4 },
{ 715, 10, -3 },
{ -1319, 10, -4 },
{ -5905, 10, -3 },
{ -5905, 10, -3 },
{ -18249, 10, -4 },
{ -26229, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
10,
12,
12,
13,
15,
15,
16,
16,
18,
20,
21,
24,
25,
29
},
aid2 {
9,
10,
29,
30,
13,
18,
17,
20,
21,
17,
19,
19,
24,
25,
26,
26,
30
}
}
}
}
}
},
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 { 593, 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 8
},
{
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 2
},
{
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 '00000371E07BB0000410000000000000000000000001600000003060
0000000000000001D000001E025C000001AC0EE19E2633B690500400A103366362008208042035
0428980026DEBA0D66A285731A823822A4C0910AAA1780C0300E24000110800044004800022100
008800000000000000'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 "4-amino-N
'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxy-phenyl]methyleneamino]-1,
2,5-oxadiazole-3-carboxamidine"
},
{
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 "4-amino-N
'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1
,2,5-oxadiazole-3-carboximidamide"
},
{
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 "4-amino-N'-[(E)-[3-bromo-4-[(4-chloroph
enyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidam
ide"
},
{
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 "4-amino-N
'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1
,2,5-oxadiazole-3-carboximidamide"
},
{
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 "4-azanyl-N
'-[(E)-[3-bromanyl-4-[(4-chlorophenyl)methoxy]-5-ethoxy-phenyl]methylideneamin
o]-1,2,5-oxadiazole-3-carboximidamide"
},
{
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 "4-amino-N
'-[(E)-[3-bromo-4-(4-chlorobenzyl)oxy-5-ethoxy-benzylidene]amino]furazan-3-car
boxamidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H18BrClN6O3/c1-2-28-15-8-12(9-24-25-18(22)16-1
9(23)27-30-26-16)7-14(20)17(15)29-10-11-3-5-13(21)6-4-11/h3-9H,2,10H2,1H3,(H2,
22,25)(H2,23,27)/b24-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HAULVVWXOGVAOG-PGGKNCGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "492.03123"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H18BrClN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "493.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=C(C(=CC(=C1)C=NN=C(C2=NON=C2N)N)Br)OCC3=CC=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=C(C(=CC(=C1)/C=N/N=C(\C2=NON=C2N)/N)Br)OCC3=CC=C(C=C
3)Cl"
},
{
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 { 134, 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 "492.03123"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}