PC-Compounds ::= {
{
id {
id cid 6322708
},
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
o,
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,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
31,
31,
33,
33
},
aid2 {
13,
17,
16,
29,
53,
23,
30,
54,
32,
34,
9,
16,
41,
22,
43,
11,
23,
49,
26,
50,
13,
14,
16,
15,
18,
35,
19,
36,
23,
37,
38,
19,
39,
40,
22,
24,
25,
26,
27,
28,
42,
29,
44,
31,
45,
46,
30,
47,
33,
48,
32,
34,
32,
51,
34,
52
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 24,
lbottom 25,
right 22,
rtop 9,
rbottom 42,
parity same,
type planar
},
planar {
left 21,
ltop 27,
lbottom 28,
right 26,
rtop 46,
rbottom 11,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 6001, 10, -3 },
{ 106603, 10, -4 },
{ 23291, 10, -4 },
{ 123923, 10, -4 }
},
y {
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -45, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 269, 10, -2 },
{ 431, 10, -2 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 431, 10, -2 },
{ 512, 10, -2 },
{ 131, 10, -2 },
{ -19, 10, -2 },
{ -31, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 119, 10, -2 },
{ 362, 10, -2 },
{ 188, 10, -2 },
{ -331, 10, -2 },
{ 38, 10, -2 },
{ -319, 10, -2 },
{ 362, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
14,
15,
18
},
aid2 {
13,
14,
15,
18,
19,
19
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 104, 10, 1 }
},
{
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 9
},
{
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 8
},
{
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 '00000371E07BB8000000000000000000000000000000000000003040
80000000000000010000001E00180800000C04E198063006806206008802A15650028208002420
021AA881460CC80E263684B51F837960E6F01108A98798C8208E00000000000800000000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(E)-(3-h
ydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-oxo-ethoxy]benzo
hydrazide"
},
{
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 "N
'-[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[2-[[(E)-(3-hydr
oxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]hydrazo]-2-oxoethoxy]benzohydrazi
de"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-d
ien-1-ylidene)methyl]-2-[2-[2-[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1
-ylidene)methyl]hydrazinyl]-2-oxoethoxy]benzohydrazide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(E)-(3-hy
droxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethoxy]benzohy
drazide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-oxidanylidene-2-[2-[(E)-(3-oxidanyl-4-oxidanylidene-c
yclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]ethoxy]-N
'-[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]benzohy
drazide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[N
'-[(E)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-keto
-ethoxy]benzohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H20N4O7/c28-17-7-5-14(9-19(17)30)11-24-26-22(3
2)13-34-21-4-2-1-3-16(21)23(33)27-25-12-15-6-8-18(29)20(31)10-15/h1-12,24-25,3
0-31H,13H2,(H,26,32)(H,27,33)/b14-11+,15-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HLEQAYWXBKEPOC-ADBGAXBCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 18, 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 "464.13319899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H20N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C(=C1)C(=O)NNC=C2C=CC(=O)C(=C2)O)OCC(=O)NNC=C3C=CC
(=O)C(=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C(=C1)C(=O)NN/C=C\2/C=CC(=O)C(=C2)O)OCC(=O)NN/C=C/
3\C=CC(=O)C(=C3)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 { 166, 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 "464.13319899"
}
},
count {
heavy-atom 34,
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
}
}
}