PC-Compounds ::= {
{
id {
id cid 24700451
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
10,
10,
11,
11,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21
},
aid2 {
13,
21,
9,
5,
37,
6,
9,
22,
12,
7,
10,
11,
12,
9,
13,
16,
14,
23,
15,
24,
19,
17,
15,
25,
26,
18,
27,
20,
28,
20,
29,
30,
31,
32,
33,
34,
35,
36
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 3,
right 12,
rtop 7,
rbottom 19,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 54641, 10, -4 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 4889, 10, -3 },
{ 4269, 10, -3 },
{ 3649, 10, -3 },
{ 68671, 10, -4 },
{ 97751, 10, -4 },
{ 100021, 10, -4 },
{ 91551, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -387, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ -25, 10, -2 },
{ 37, 10, -2 },
{ -25, 10, -2 },
{ 387, 10, -2 },
{ 12131, 10, -4 },
{ 206, 10, -2 },
{ 22869, 10, -4 },
{ -156, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
8,
10,
11,
13,
14,
16,
17,
18
},
aid2 {
7,
10,
11,
13,
16,
14,
15,
17,
15,
18,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 384, 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 4
},
{
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 4
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
00000000000000014000001E00140800000C0C81980232C682D00400A803257250008208002522
00088801366CD80C26B6C4B59B84316866F411C8E98798C8A08E00000000000A00000000000000
140000000000000000'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-[2-[(E)-N-hydroxy-C-methyl-carbonimidoyl]phenyl]-2-metho
xy-benzamide"
},
{
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-[2-[(1E)-1-hydroxyiminoethyl]phenyl]-2-methoxybenzamide"
},
{
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-[2-[(E)-N-hydroxy-C-methylca
rbonimidoyl]phenyl]-2-methoxybenzamide"
},
{
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-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methox
ybenzamide"
},
{
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 "2-methoxy-N-[2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]phen
yl]benzamide"
},
{
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 "N-(2-acetohydroximoylphenyl)-2-methoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H16N2O3/c1-11(18-20)12-7-3-5-9-14(12)17-16(19)
13-8-4-6-10-15(13)21-2/h3-10,20H,1-2H3,(H,17,19)/b18-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MQSOXDXVTNWYCI-WOJGMQOQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "284.11609238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H16N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=NO)C1=CC=CC=C1NC(=O)C2=CC=CC=C2OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=N\O)/C1=CC=CC=C1NC(=O)C2=CC=CC=C2OC"
},
{
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 { 709, 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 "284.11609238"
}
},
count {
heavy-atom 21,
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 1,
tautomers -1
}
}
}