PC-Compounds ::= {
{
id {
id cid 67601628
},
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
},
element {
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
12,
13,
19,
7,
13,
28,
10,
12,
29,
19,
26,
37,
9,
12,
9,
11,
15,
27,
13,
14,
17,
19,
16,
30,
18,
31,
21,
22,
20,
32,
20,
33,
34,
23,
35,
24,
36,
25,
38,
25,
39,
40,
41,
42,
43
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 4,
lbottom 12,
right 9,
rtop 8,
rbottom 27,
parity same,
type planar
},
planar {
left 10,
ltop 5,
lbottom 13,
right 14,
rtop 16,
rbottom 30,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 49272, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 2866, 10, -3 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ -69, 10, -2 },
{ -162, 10, -2 },
{ 162, 10, -2 },
{ 69, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -462, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -312, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 462, 10, -2 },
{ -14631, 10, -4 },
{ -169, 10, -2 },
{ -25369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
7,
8,
8,
10,
11,
15,
16,
16,
17,
18,
21,
22,
23,
24
},
aid2 {
7,
13,
10,
12,
12,
11,
15,
13,
17,
18,
21,
22,
20,
20,
23,
24,
25,
25
}
}
}
}
}
},
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 { 632, 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 3
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
80000000000000014000001E00100000000C08819804320082C000008802255250008200002402
000888818804C80860328095319421086086008889871888808E80000000001000000000000000
200000000000000000'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-[(Z)-[(5Z)-5-benzylidene-3,6-dioxo-piperazin-2-ylidene]m
ethyl]-N-methyl-benzamide"
},
{
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-[(Z)-[(5Z)-3,6-dioxo-5-(phenylmethylene)-2-piperazinylid
ene]methyl]-N-methylbenzamide"
},
{
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-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazi
n-2-ylidene]methyl]-N-methylbenzamide"
},
{
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-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]me
thyl]-N-methylbenzamide"
},
{
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-[(Z)-[(5Z)-3,6-bis(oxidanylidene)-5-(phenylmethylidene)p
iperazin-2-ylidene]methyl]-N-methyl-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-[(Z)-[(5Z)-5-benzal-3,6-diketo-piperazin-2-ylidene]methy
l]-N-methyl-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/C20H17N3O3/c1-21-18(24)15-10-6-5-9-14(15)12-17-20
(26)22-16(19(25)23-17)11-13-7-3-2-4-8-13/h2-12H,1H3,(H,21,24)(H,22,26)(H,23,25
)/b16-11-,17-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QEXJYHFLJKHWEV-LSQIQBGYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "347.12699141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H17N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "347.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC(=O)C1=CC=CC=C1C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC(=O)C1=CC=CC=C1/C=C\2/C(=O)N/C(=C\C3=CC=CC=C3)/C(=O)N2"
},
{
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 { 873, 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 "347.12699141"
}
},
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
}
}
}