PC-Compounds ::= {
{
id {
id cid 25252441
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
8,
15,
13,
41,
20,
42,
18,
6,
18,
37,
19,
9,
11,
19,
9,
12,
27,
13,
16,
18,
14,
29,
14,
28,
17,
30,
22,
23,
21,
31,
20,
32,
33,
21,
34,
24,
35,
25,
36,
26,
38,
26,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 19,
rtop 7,
rbottom 33,
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 7404, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 6538, 10, -3 },
{ 5672, 10, -3 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 5672, 10, -3 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 77331, 10, -4 },
{ 2, 10, 0 },
{ 48059, 10, -4 }
},
y {
{ 3155, 10, -3 },
{ -2845, 10, -3 },
{ -5845, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ 2655, 10, -3 },
{ 1655, 10, -3 },
{ -2845, 10, -3 },
{ 1655, 10, -3 },
{ 3155, 10, -3 },
{ -3345, 10, -3 },
{ 2655, 10, -3 },
{ 4155, 10, -3 },
{ -3345, 10, -3 },
{ -4345, 10, -3 },
{ -1845, 10, -3 },
{ 155, 10, -3 },
{ -4845, 10, -3 },
{ -4345, 10, -3 },
{ 4655, 10, -3 },
{ 4655, 10, -3 },
{ 5655, 10, -3 },
{ 5655, 10, -3 },
{ 6155, 10, -3 },
{ 1345, 10, -3 },
{ 3775, 10, -3 },
{ 1345, 10, -3 },
{ 2965, 10, -3 },
{ -3035, 10, -3 },
{ -4655, 10, -3 },
{ -155, 10, -3 },
{ -4655, 10, -3 },
{ 4345, 10, -3 },
{ 4345, 10, -3 },
{ -1655, 10, -3 },
{ 5965, 10, -3 },
{ 5965, 10, -3 },
{ 6775, 10, -3 },
{ -3155, 10, -3 },
{ -6155, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
10,
11,
12,
13,
15,
15,
16,
17,
20,
22,
23,
24,
25
},
aid2 {
9,
11,
9,
12,
13,
16,
14,
14,
17,
22,
23,
21,
20,
21,
24,
25,
26,
26
}
}
}
}
}
},
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 { 478, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 5
},
{
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 '00000371E07B38000000000000000000000000000000000000003060
C0000000000000015000001E00180800000C04C19804300680620600A802317310009208002420
001A8801260CD80C27B686B51B827960E7E81508B98798FC34CE20000108000800004000021000
100000000000000000'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 "2,4-dihydroxy-N-[(E)-(3-phenoxyphenyl)methyleneamino]benza
mide"
},
{
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 "2,4-dihydroxy-N-[(E)-(3-phenoxyphenyl)methylideneamino]ben
zamide"
},
{
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 "2,4-dihydroxy-N-[(E)-(3-phenoxyphenyl)methyl
ideneamino]benzamide"
},
{
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 "2,4-dihydroxy-N-[(E)-(3-phenoxyphenyl)methylideneamino]ben
zamide"
},
{
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 "2,4-bis(oxidanyl)-N-[(E)-(3-phenoxyphenyl)methylideneamino
]benzamide"
},
{
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 "2,4-dihydroxy-N-[(E)-(3-phenoxybenzylidene)amino]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H16N2O4/c23-15-9-10-18(19(24)12-15)20(25)22-21
-13-14-5-4-8-17(11-14)26-16-6-2-1-3-7-16/h1-13,23-24H,(H,22,25)/b21-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "STXWTIMHPXCLLH-FYJGNVAPSA-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 "348.11100700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H16N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)OC2=CC=CC(=C2)C=NNC(=O)C3=C(C=C(C=C3)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 "C1=CC=C(C=C1)OC2=CC=CC(=C2)/C=N/NC(=O)C3=C(C=C(C=C3)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 { 912, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "348.11100700"
}
},
count {
heavy-atom 26,
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
}
}
}