PC-Compounds ::= {
{
id {
id cid 46498025
},
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
},
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,
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,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
7,
9,
24,
28,
13,
20,
6,
13,
37,
19,
41,
8,
11,
12,
13,
10,
29,
30,
14,
15,
16,
31,
17,
32,
21,
33,
22,
34,
17,
35,
36,
19,
20,
23,
38,
24,
25,
39,
25,
40,
26,
42,
27,
43,
27,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 18,
ltop 20,
lbottom 23,
right 19,
rtop 6,
rbottom 38,
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,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 57932, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 25, 10, -1 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ -0, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 431, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 431, 10, -2 },
{ 131, 10, -2 },
{ -19, 10, -2 },
{ 38, 10, -2 },
{ 281, 10, -2 },
{ -31, 10, -2 },
{ -169, 10, -2 },
{ 119, 10, -2 },
{ -331, 10, -2 },
{ -412, 10, -2 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
10,
11,
12,
14,
15,
16,
21,
22
},
aid2 {
8,
11,
12,
14,
15,
16,
17,
21,
22,
17,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 647, 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 5
},
{
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 2
},
{
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 7
},
{
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 '00000371E07B38000000000000000000000000000000000000003060
80000000000000014000001E00180000000C04E198063206806204008802A15650028208002420
021AA881460CC80C263684B51F823960E6E01108A9C798C8208E00000000000800000000000000
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 "2-benzyloxy-N
'-[(Z)-(5-methoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide"
},
{
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)-(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-phenylmethoxyben
zohydrazide"
},
{
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)-(5-methoxy-6-oxocyclohexa-2,4-d
ien-1-ylidene)methyl]-2-phenylmethoxybenzohydrazide"
},
{
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)-(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-phenylmethoxyben
zohydrazide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(Z)-(5-methoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-2-pheny
lmethoxy-benzohydrazide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-benzoxy-N
'-[(Z)-(6-keto-5-methoxy-cyclohexa-2,4-dien-1-ylidene)methyl]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/C22H20N2O4/c1-27-20-13-7-10-17(21(20)25)14-23-24-
22(26)18-11-5-6-12-19(18)28-15-16-8-3-2-4-9-16/h2-14,23H,15H2,1H3,(H,24,26)/b1
7-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CKRKVYWYUMVJNO-VKAVYKQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 47, 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 "376.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=CC(=CNNC(=O)C2=CC=CC=C2OCC3=CC=CC=C3)C1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=C/C(=C/NNC(=O)C2=CC=CC=C2OCC3=CC=CC=C3)/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 { 767, 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 "376.14230712"
}
},
count {
heavy-atom 28,
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
}
}
}