PC-Compounds ::= {
{
id {
id cid 56642831
},
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,
55,
56,
57,
58
},
element {
o,
o,
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,
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,
h
},
charge {
{
aid 6,
value -1
},
{
aid 11,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
14,
14,
15,
16,
16,
17,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
26,
26,
27,
28,
28,
29,
29,
31,
31,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
12,
19,
13,
31,
22,
57,
30,
58,
25,
11,
11,
9,
18,
25,
46,
19,
32,
27,
13,
16,
15,
15,
17,
18,
35,
17,
36,
37,
38,
21,
23,
24,
25,
26,
39,
33,
34,
40,
28,
41,
29,
42,
27,
43,
32,
30,
44,
30,
45,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 9,
right 18,
rtop 14,
rbottom 38,
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,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 79409, 10, -4 },
{ 62089, 10, -4 },
{ 2269, 10, -3 },
{ 62089, 10, -4 },
{ 53429, 10, -4 },
{ 11405, 10, -3 },
{ 122711, 10, -4 },
{ 70749, 10, -4 },
{ 70749, 10, -4 },
{ 8807, 10, -3 },
{ 11405, 10, -3 },
{ 79409, 10, -4 },
{ 70749, 10, -4 },
{ 79409, 10, -4 },
{ 70749, 10, -4 },
{ 8807, 10, -3 },
{ 8807, 10, -3 },
{ 79409, 10, -4 },
{ 8807, 10, -3 },
{ 62089, 10, -4 },
{ 9673, 10, -3 },
{ 1403, 10, -3 },
{ 70749, 10, -4 },
{ 53429, 10, -4 },
{ 62089, 10, -4 },
{ 10539, 10, -3 },
{ 10539, 10, -3 },
{ 70749, 10, -4 },
{ 53429, 10, -4 },
{ 62089, 10, -4 },
{ 53429, 10, -4 },
{ 9673, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 6538, 10, -3 },
{ 93439, 10, -4 },
{ 93439, 10, -4 },
{ 84779, 10, -4 },
{ 9673, 10, -3 },
{ 1403, 10, -3 },
{ 76118, 10, -4 },
{ 48059, 10, -4 },
{ 110759, 10, -4 },
{ 76118, 10, -4 },
{ 48059, 10, -4 },
{ 76118, 10, -4 },
{ 50329, 10, -4 },
{ 48059, 10, -4 },
{ 56529, 10, -4 },
{ 9673, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 28059, 10, -4 },
{ 5672, 10, -3 }
},
y {
{ 1031, 10, -2 },
{ 931, 10, -2 },
{ 74465, 10, -4 },
{ 31, 10, -2 },
{ 481, 10, -2 },
{ 1331, 10, -2 },
{ 1181, 10, -2 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 1181, 10, -2 },
{ 1231, 10, -2 },
{ 931, 10, -2 },
{ 881, 10, -2 },
{ 731, 10, -2 },
{ 781, 10, -2 },
{ 881, 10, -2 },
{ 781, 10, -2 },
{ 631, 10, -2 },
{ 1081, 10, -2 },
{ 331, 10, -2 },
{ 1031, 10, -2 },
{ 69465, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 431, 10, -2 },
{ 1081, 10, -2 },
{ 1181, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 881, 10, -2 },
{ 1231, 10, -2 },
{ 74465, 10, -4 },
{ 59465, 10, -4 },
{ 75, 10, -1 },
{ 912, 10, -2 },
{ 75, 10, -1 },
{ 6, 10, 0 },
{ 969, 10, -2 },
{ 75665, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 105, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 93469, 10, -4 },
{ 85, 10, -1 },
{ 82731, 10, -4 },
{ 1293, 10, -2 },
{ 79835, 10, -4 },
{ 77565, 10, -4 },
{ 69096, 10, -4 },
{ 59465, 10, -4 },
{ 53265, 10, -4 },
{ 59465, 10, -4 },
{ 71365, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
12,
12,
13,
14,
14,
16,
19,
20,
20,
21,
23,
24,
26,
27,
28,
29
},
aid2 {
19,
32,
13,
16,
15,
15,
17,
17,
21,
23,
24,
26,
28,
29,
27,
32,
30,
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 { 615, 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 9
},
{
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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BB8000000000000000000000000000000000000003C60
8000000000000001D000001E001C0800000C1CE19A063EC6927A5600A902357757009288203532
203AD8213EFCDA0D76F2C6B59B9E792AE4C891CAF987B8DC10CE20000100000040004000020000
008000000000000000'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-hydroxy-N-[(E)-[3-methoxy-4-[(5-nitro-2-pyridyl)oxy]phen
yl]methyleneamino]benzamide;propan-2-ol"
},
{
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-hydroxy-N-[(E)-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]ph
enyl]methylideneamino]benzamide;2-propanol"
},
{
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-hydroxy-N-[(E)-[3-methoxy-4-(5-nitropyridi
n-2-yl)oxyphenyl]methylideneamino]benzamide;propan-2-ol"
},
{
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-hydroxy-N-[(E)-[3-methoxy-4-(5-nitropyridin-2-yl)oxyphen
yl]methylideneamino]benzamide;propan-2-ol"
},
{
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)-[3-methoxy-4-(5-nitropyridin-2-yl)oxy-phenyl]methyl
ideneamino]-4-oxidanyl-benzamide;propan-2-ol"
},
{
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-hydroxy-N-[(E)-[3-methoxy-4-[(5-nitro-2-pyridyl)oxy]benz
ylidene]amino]benzamide;propan-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H16N4O6.C3H8O/c1-29-18-10-13(11-22-23-20(26)14
-3-6-16(25)7-4-14)2-8-17(18)30-19-9-5-15(12-21-19)24(27)28;1-3(2)4/h2-12,25H,1
H3,(H,23,26);3-4H,1-2H3/b22-11+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ASWOJJNCTDGAKT-RCIYGFKVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.16449912"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H24N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "468.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)O.COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=C(C=C2)O)OC3=NC=C(C=
C3)[N+](=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 "CC(C)O.COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=C(C=C2)O)OC3=NC=C(
C=C3)[N+](=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 { 159, 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 "468.16449912"
}
},
count {
heavy-atom 34,
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
}
}
}