PC-Compounds ::= {
{
id {
id cid 9620303
},
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,
51,
52,
53,
54
},
element {
br,
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,
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,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
30,
30,
30,
31,
32
},
aid2 {
24,
14,
20,
21,
28,
8,
9,
6,
29,
31,
31,
51,
52,
32,
33,
33,
53,
54,
12,
14,
15,
13,
16,
17,
18,
34,
35,
19,
36,
22,
37,
19,
38,
23,
39,
40,
21,
24,
25,
23,
41,
42,
27,
26,
43,
27,
29,
44,
30,
45,
46,
47,
48,
49,
50,
32,
33
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 6,
right 29,
rtop 26,
rbottom 47,
parity same,
type planar
},
planar {
left 6,
ltop -1,
lbottom 5,
right 31,
rtop 32,
rbottom 7,
parity opposite,
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,
51,
52,
53,
54
},
conformers {
{
x {
{ 76849, 10, -4 },
{ 59529, 10, -4 },
{ 42208, 10, -4 },
{ 47208, 10, -4 },
{ 50868, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 50298, 10, -4 },
{ 37208, 10, -4 },
{ 24608, 10, -4 },
{ 68189, 10, -4 },
{ 76849, 10, -4 },
{ 76849, 10, -4 },
{ 68189, 10, -4 },
{ 59529, 10, -4 },
{ 85789, 10, -4 },
{ 68189, 10, -4 },
{ 85789, 10, -4 },
{ 59529, 10, -4 },
{ 59529, 10, -4 },
{ 50868, 10, -4 },
{ 94849, 10, -4 },
{ 94849, 10, -4 },
{ 68189, 10, -4 },
{ 50868, 10, -4 },
{ 59529, 10, -4 },
{ 68189, 10, -4 },
{ 33548, 10, -4 },
{ 59529, 10, -4 },
{ 24888, 10, -4 },
{ 42208, 10, -4 },
{ 42208, 10, -4 },
{ 34118, 10, -4 },
{ 7031, 10, -3 },
{ 74295, 10, -4 },
{ 54159, 10, -4 },
{ 85717, 10, -4 },
{ 68189, 10, -4 },
{ 85717, 10, -4 },
{ 54159, 10, -4 },
{ 100207, 10, -4 },
{ 100207, 10, -4 },
{ 45499, 10, -4 },
{ 73558, 10, -4 },
{ 29563, 10, -4 },
{ 37533, 10, -4 },
{ 64898, 10, -4 },
{ 27988, 10, -4 },
{ 19518, 10, -4 },
{ 21788, 10, -4 },
{ 33548, 10, -4 },
{ 28179, 10, -4 },
{ 2, 10, 0 },
{ 23318, 10, -4 }
},
y {
{ 15021, 10, -4 },
{ 25021, 10, -4 },
{ 15021, 10, -4 },
{ -60367, 10, -4 },
{ -19979, 10, -4 },
{ -29979, 10, -4 },
{ -29979, 10, -4 },
{ -50857, 10, -4 },
{ -60367, 10, -4 },
{ -47767, 10, -4 },
{ 40021, 10, -4 },
{ 45021, 10, -4 },
{ 55021, 10, -4 },
{ 30021, 10, -4 },
{ 45021, 10, -4 },
{ 39674, 10, -4 },
{ 60021, 10, -4 },
{ 60367, 10, -4 },
{ 55021, 10, -4 },
{ 15021, 10, -4 },
{ 10021, 10, -4 },
{ 44813, 10, -4 },
{ 55229, 10, -4 },
{ 10021, 10, -4 },
{ 21, 10, -4 },
{ -4979, 10, -4 },
{ 21, 10, -4 },
{ 10021, 10, -4 },
{ -14979, 10, -4 },
{ 15021, 10, -4 },
{ -34979, 10, -4 },
{ -44979, 10, -4 },
{ -50857, 10, -4 },
{ 24195, 10, -4 },
{ 31098, 10, -4 },
{ 41921, 10, -4 },
{ 33475, 10, -4 },
{ 66221, 10, -4 },
{ 66567, 10, -4 },
{ 58121, 10, -4 },
{ 41692, 10, -4 },
{ 5835, 10, -3 },
{ -3079, 10, -4 },
{ -3079, 10, -4 },
{ 5271, 10, -4 },
{ 5271, 10, -4 },
{ -18079, 10, -4 },
{ 2039, 10, -3 },
{ 18121, 10, -4 },
{ 9652, 10, -4 },
{ -23779, 10, -4 },
{ -33079, 10, -4 },
{ -51915, 10, -4 },
{ -41702, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
9,
11,
11,
12,
12,
13,
13,
15,
16,
17,
18,
20,
20,
21,
22,
24,
25,
26,
32
},
aid2 {
8,
9,
32,
33,
12,
15,
13,
16,
17,
18,
19,
22,
19,
23,
21,
24,
25,
23,
27,
26,
27,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 683, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07BB0000010000000000000000000000001600000003060
C0000000000000C1D400001E005C000001AC0CE19E0633B6D0500400A103366362008208042030
0428980026DCBA0D66A284711A823822A4C0910AAA1780C0F00EA0000310801044004000062100
208800000000000000'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 "4-amino-N
'-[(E)-[3-bromo-5-ethoxy-4-(1-naphthylmethoxy)phenyl]methyleneamino]-1,2,5-oxa
diazole-3-carboxamidine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-amino-N
'-[(E)-[3-bromo-5-ethoxy-4-(1-naphthalenylmethoxy)phenyl]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 "2021.05.07"
},
value sval "4-amino-N'-[(E)-[3-bromo-5-ethoxy-4-(na
phthalen-1-ylmethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidami
de"
},
{
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 "4-amino-N
'-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]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 "2021.05.07"
},
value sval "4-azanyl-N
'-[(E)-[3-bromanyl-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]
-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 "2021.05.07"
},
value sval "4-amino-N
'-[(E)-[3-bromo-5-ethoxy-4-(1-naphthylmethoxy)benzylidene]amino]furazan-3-carb
oxamidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H21BrN6O3/c1-2-31-19-11-14(12-27-28-22(25)20-2
3(26)30-33-29-20)10-18(24)21(19)32-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13
H2,1H3,(H2,25,28)(H2,26,30)/b27-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TVXDYAQKPKQXHU-KKMKTNMSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.08585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H21BrN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C(=CC(=C1)C=NN=C(C2=NON=C2N)N)Br)OCC3=CC=CC4=CC=CC
=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C(=CC(=C1)/C=N/N=C(/C2=NON=C2N)\N)Br)OCC3=CC=CC4=C
C=CC=C43"
},
{
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 { 134, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.08585"
}
},
count {
heavy-atom 33,
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
}
}
}