PC-Compounds ::= {
{
id {
id cid 5897572
},
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
},
element {
o,
o,
o,
o,
n,
n,
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,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
20
},
aid2 {
15,
31,
16,
32,
9,
10,
6,
11,
25,
12,
26,
9,
11,
13,
10,
12,
14,
15,
16,
21,
22,
17,
23,
18,
24,
19,
20,
19,
27,
20,
28,
29,
30
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 9,
lbottom 13,
right 11,
rtop 21,
rbottom 5,
parity opposite,
type planar
},
planar {
left 8,
ltop 10,
lbottom 14,
right 12,
rtop 22,
rbottom 6,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 4, 10, 0 },
{ -4, 10, 0 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ 69, 10, -2 },
{ -69, 10, -2 },
{ 219, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ 381, 10, -2 },
{ -381, 10, -2 },
{ 462, 10, -2 },
{ -462, 10, -2 },
{ 462, 10, -2 },
{ -462, 10, -2 }
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 578, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07338000000000000000000000000000000000000002040
00000000000000000000001E00180800000C04C180040000006202008802A05640020000002020
0208288140004808000000010000400004C0000881C20000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6E)-2-hydroxy-6-[[2-[(E)-(5-hydroxy-6-oxo-cyclohexa-2,4-d
ien-1-ylidene)methyl]hydrazino]methylene]cyclohexa-2,4-dien-1-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6E)-2-hydroxy-6-[[[(E)-(5-hydroxy-6-oxo-1-cyclohexa-2,4-d
ienylidene)methyl]hydrazo]methylidene]-1-cyclohexa-2,4-dienone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6E)-2-hydroxy-6-[[2-[(E)-(5-hydroxy-6-oxocy
clohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-
one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6E)-2-hydroxy-6-[[2-[(E)-(5-hydroxy-6-oxocyclohexa-2,4-di
en-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6E)-2-oxidanyl-6-[[2-[(E)-(5-oxidanyl-6-oxidanylidene-cyc
lohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-o
ne"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6E)-2-hydroxy-6-[[N
'-[(E)-(5-hydroxy-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]methyle
ne]cyclohexa-2,4-dien-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H12N2O4/c17-11-5-1-3-9(13(11)19)7-15-16-8-10-4
-2-6-12(18)14(10)20/h1-8,15-18H/b9-7+,10-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HGOJDDPGTWNSLJ-FIFLTTCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "272.07970687"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H12N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "272.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC(=CNNC=C2C=CC=C(C2=O)O)C(=O)C(=C1)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=C/C(=C\NN/C=C\2/C(=O)C(=CC=C2)O)/C(=O)C(=C1)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 987, 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 "272.07970687"
}
},
count {
heavy-atom 20,
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
}
}
}