PC-Compounds ::= {
{
id {
id cid 7325584
},
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
},
element {
br,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
9,
9,
11,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
21,
8,
10,
12,
8,
9,
10,
10,
12,
28,
8,
11,
12,
14,
15,
13,
27,
16,
18,
19,
29,
20,
30,
17,
31,
22,
23,
32,
33,
34,
21,
35,
21,
36,
24,
37,
25,
38,
26,
39,
26,
40,
41
},
order {
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 8,
lbottom 12,
right 11,
rtop 27,
rbottom 13,
parity opposite,
type planar
},
planar {
left 13,
ltop 11,
lbottom 18,
right 16,
rtop 31,
rbottom 17,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 23291, 10, -4 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ -525, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 525, 10, -2 },
{ 44, 10, -2 },
{ 56, 10, -2 },
{ -244, 10, -2 },
{ -244, 10, -2 },
{ 194, 10, -2 },
{ 17131, 10, -4 },
{ 256, 10, -2 },
{ 27869, 10, -4 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ 344, 10, -2 },
{ 344, 10, -2 },
{ 506, 10, -2 },
{ 506, 10, -2 },
{ 587, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
14,
15,
17,
17,
19,
20,
22,
23,
24,
25
},
aid2 {
14,
15,
19,
20,
22,
23,
21,
21,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 641, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C07B30000010000000000000000000000000000000003C60
80000000000000014000001E0050000001AC0881980033C083C000008802255250008200002102
040888010064E888202AC8D191842008688522C8CBB71080000E00002000000000000000400000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-prop-2-eny
lidene]hexahydropyrimidine-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenylprop-2-enyl
idene]-1,3-diazinane-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phe
nylprop-2-enylidene]-1,3-diazinane-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenylprop-2-enyl
idene]-1,3-diazinane-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-prop-2-eny
lidene]-1,3-diazinane-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5E)-1-(4-bromophenyl)-5-[(E)-2-methyl-3-phenyl-prop-2-eny
lidene]barbituric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H15BrN2O3/c1-13(11-14-5-3-2-4-6-14)12-17-18(24
)22-20(26)23(19(17)25)16-9-7-15(21)8-10-16/h2-12H,1H3,(H,22,24,26)/b13-11+,17-
12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RYBJEHCXJKPELE-QKIOLIMFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "410.02660"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H15BrN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CC1=CC=CC=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=C\C1=CC=CC=C1)/C=C/2\C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 665, 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 "410.02660"
}
},
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
}
}
}