PC-Compounds ::= {
{
id {
id cid 6508451
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
25
},
aid2 {
13,
39,
14,
40,
23,
24,
25,
26,
9,
17,
35,
10,
18,
36,
25,
37,
26,
38,
13,
15,
17,
14,
16,
18,
19,
20,
21,
27,
22,
28,
29,
30,
23,
31,
24,
32,
23,
33,
24,
34,
26
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 13,
lbottom 15,
right 17,
rtop 29,
rbottom 7,
parity opposite,
type planar
},
planar {
left 12,
ltop 14,
lbottom 16,
right 18,
rtop 30,
rbottom 8,
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,
33,
34,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5672, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 827, 10, -2 },
{ 2866, 10, -3 },
{ 9136, 10, -3 },
{ 5672, 10, -3 },
{ 63301, 10, -4 },
{ 5672, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 2, 10, 0 },
{ 100021, 10, -4 }
},
y {
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -65, 10, -1 },
{ 65, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, 0 },
{ 5, 10, 0 },
{ -5, 10, 0 },
{ 5, 10, 0 },
{ -55, 10, -1 },
{ 55, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -369, 10, -2 },
{ 369, 10, -2 },
{ -219, 10, -2 },
{ 219, 10, -2 },
{ -531, 10, -2 },
{ 531, 10, -2 },
{ -531, 10, -2 },
{ 531, 10, -2 },
{ -231, 10, -2 },
{ 231, 10, -2 },
{ -69, 10, -2 },
{ 69, 10, -2 },
{ -381, 10, -2 },
{ 381, 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 { 775, 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 8
},
{
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 6
},
{
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 4
},
{
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 '00000371C07BB8000000000000000000000000000000000000002040
00000000000000000000001E00180800000C04C180040000006202008802A15650000000002020
021A28808000480844000001000040000040000891820000000000000000000000000000000000
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 "N1',N2
'-bis[(E)-(2-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]ethanedihydrazi
de"
},
{
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 "N1',N2
'-bis[(E)-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]ethanedihydrazide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-N',2-N'-bis[(E)-(2-hydrox
y-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]ethanedihydrazide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-N',2-N
'-bis[(E)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]ethanedihydrazide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N1',N2
'-bis[(E)-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]etha
nedihydrazide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N1',N2
'-bis[(E)-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]oxalohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H14N4O6/c21-11-3-1-9(13(23)5-11)7-17-19-15(25)
16(26)20-18-8-10-2-4-12(22)6-14(10)24/h1-8,17-18,23-24H,(H,19,25)(H,20,26)/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 "FEFGJHRXQSDQFO-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 { 7, 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 "358.09133418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H14N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.31"
},
{
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(=O)C(=O)NNC=C2C=CC(=O)C=C2O)C(=CC1=O)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\NNC(=O)C(=O)NN/C=C\2/C(=CC(=O)C=C2)O)/C(=CC1=O)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 { 157, 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 "358.09133418"
}
},
count {
heavy-atom 26,
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
}
}
}