PC-Compounds ::= {
{
id {
id cid 11404055
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
10,
10,
11,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23
},
aid2 {
13,
22,
7,
35,
10,
13,
24,
9,
11,
12,
22,
31,
23,
9,
12,
14,
13,
11,
15,
17,
16,
18,
25,
20,
26,
19,
27,
21,
28,
19,
29,
30,
21,
32,
33,
23,
34
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 3,
right 23,
rtop 22,
rbottom 34,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 29132, 10, -4 },
{ 72641, 10, -4 },
{ 29132, 10, -4 },
{ 86671, 10, -4 },
{ 86671, 10, -4 },
{ 49951, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 41291, 10, -4 },
{ 38, 10, -1 }
},
y {
{ -325, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -32847, 10, -4 },
{ 25, 10, -2 },
{ -12153, 10, -4 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -27708, 10, -4 },
{ -17292, 10, -4 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -387, 10, -2 },
{ -237, 10, -2 },
{ -39046, 10, -4 },
{ 87, 10, -2 },
{ -5954, 10, -4 },
{ -156, 10, -2 },
{ 6, 10, -2 },
{ -6, 10, -2 },
{ -30829, 10, -4 },
{ -14171, 10, -4 },
{ 144, 10, -2 },
{ 387, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
8,
9,
10,
10,
11,
12,
14,
15,
16,
17,
18,
20
},
aid2 {
10,
13,
9,
11,
12,
14,
13,
11,
15,
17,
16,
18,
20,
19,
21,
19,
21
}
}
}
}
}
},
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 { 531, 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 5
},
{
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 3
},
{
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 3
},
{
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 '00000371C07BB0000000000000000000000000000000000000003060
80000000000000814000001E00140800000C08C1980430C082D00000A803357354008200002102
000888012074980860B2C09591942008609400C8C8071C88808E00000000000200200000000000
040040000000000000'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 "(2E)-2-hydroxyimino-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]
acetamide"
},
{
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 "(2E)-2-hydroxyimino-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]
acetamide"
},
{
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 "(2E)-2-hydroxyimino-N-[2-(3-oxo-4H-qu
inoxalin-2-yl)phenyl]acetamide"
},
{
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 "(2E)-2-hydroxyimino-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]
acetamide"
},
{
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 "(2E)-2-hydroxyimino-N-[2-(3-oxidanylidene-4H-quinoxalin-2-
yl)phenyl]ethanamide"
},
{
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 "(2E)-2-hydroximino-N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]
acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H12N4O3/c21-14(9-17-23)18-11-6-2-1-5-10(11)15-
16(22)20-13-8-4-3-7-12(13)19-15/h1-9,23H,(H,18,21)(H,20,22)/b17-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "APFAZTVDROYNDT-RQZCQDPDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "308.09094026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H12N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C=NO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)/C=N/O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 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 "308.09094026"
}
},
count {
heavy-atom 23,
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
}
}
}