PC-Compounds ::= {
{
id {
id cid 54677752
},
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
},
element {
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
14,
14,
14,
15,
15,
16,
16,
16,
17,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
11,
13,
19,
45,
18,
8,
11,
13,
13,
18,
36,
17,
20,
38,
9,
27,
28,
10,
29,
30,
16,
31,
32,
12,
18,
19,
15,
17,
23,
20,
21,
33,
34,
35,
24,
22,
37,
22,
39,
40,
25,
41,
26,
42,
26,
43,
44
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 12,
ltop 11,
lbottom 18,
right 19,
rtop 3,
rbottom 22,
parity same,
type planar
},
planar {
left 21,
ltop 15,
lbottom 39,
right 22,
rtop 40,
rbottom 19,
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
},
conformers {
{
x {
{ 68994, 10, -4 },
{ 101921, 10, -4 },
{ 56103, 10, -4 },
{ 76138, 10, -4 },
{ 85458, 10, -4 },
{ 8903, 10, -3 },
{ 46783, 10, -4 },
{ 88564, 10, -4 },
{ 98349, 10, -4 },
{ 101456, 10, -4 },
{ 75673, 10, -4 },
{ 72566, 10, -4 },
{ 92136, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 111241, 10, -4 },
{ 3732, 10, -3 },
{ 79244, 10, -4 },
{ 62781, 10, -4 },
{ 52619, 10, -4 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 88359, 10, -4 },
{ 82426, 10, -4 },
{ 98555, 10, -4 },
{ 104488, 10, -4 },
{ 10125, 10, -3 },
{ 95318, 10, -4 },
{ 11252, 10, -3 },
{ 117308, 10, -4 },
{ 109963, 10, -4 },
{ 9317, 10, -3 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 45749, 10, -4 },
{ 63815, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 50036, 10, -4 }
},
y {
{ 22158, 10, -4 },
{ 11397, 10, -4 },
{ 10591, 10, -4 },
{ -11738, 10, -4 },
{ 16778, 10, -4 },
{ -171, 10, -4 },
{ -34019, 10, -4 },
{ 26283, 10, -4 },
{ 28345, 10, -4 },
{ 3785, 10, -3 },
{ 14715, 10, -4 },
{ 521, 10, -3 },
{ 9335, 10, -4 },
{ -20972, 10, -4 },
{ -17924, 10, -4 },
{ 39912, 10, -4 },
{ -30972, 10, -4 },
{ -2233, 10, -4 },
{ 3148, 10, -4 },
{ -25972, 10, -4 },
{ -8419, 10, -4 },
{ -6357, 10, -4 },
{ -15972, 10, -4 },
{ -35972, 10, -4 },
{ -20972, 10, -4 },
{ -30972, 10, -4 },
{ 32479, 10, -4 },
{ 27156, 10, -4 },
{ 22148, 10, -4 },
{ 27472, 10, -4 },
{ 44047, 10, -4 },
{ 38724, 10, -4 },
{ 33846, 10, -4 },
{ 41191, 10, -4 },
{ 45979, 10, -4 },
{ -4785, 10, -4 },
{ -25972, 10, -4 },
{ -39912, 10, -4 },
{ -3805, 10, -4 },
{ -10972, 10, -4 },
{ -9772, 10, -4 },
{ -42172, 10, -4 },
{ -17872, 10, -4 },
{ -34072, 10, -4 },
{ 9313, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
14,
14,
14,
15,
17,
23,
24,
25
},
aid2 {
17,
20,
15,
17,
23,
20,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 655, 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 4
},
{
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 3
},
{
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 5
},
{
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 '00000371E07B38000000000000000000000000000001600000003C40
0000000000005801F000001E00100800000C0CC19E043FC0F3C99200A803357754008280203122
2008D9A13864D88824EAC8D191843008689722C8D9071080C00E80000000000200000000000000
040000000000000000'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 "(5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enyl
idene]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 "(5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-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 "(5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-i
ndol-3-yl)prop-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 "(5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-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 "(5Z)-1-butyl-5-[(E)-3-(1H-indol-3-yl)-1-oxidanyl-prop-2-en
ylidene]-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 "(5Z)-1-butyl-5-[(E)-1-hydroxy-3-(1H-indol-3-yl)prop-2-enyl
idene]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/C19H19N3O4/c1-2-3-10-22-18(25)16(17(24)21-19(22)2
6)15(23)9-8-12-11-20-14-7-5-4-6-13(12)14/h4-9,11,20,23H,2-3,10H2,1H3,(H,21,24,
26)/b9-8+,16-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OQLXZBCHTNEOPS-DBQILDTASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "353.13755610"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1C(=O)C(=C(C=CC2=CNC3=CC=CC=C32)O)C(=O)NC1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1C(=O)/C(=C(/C=C/C2=CNC3=CC=CC=C32)\O)/C(=O)NC1=O"
},
{
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 { 103, 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 "353.13755610"
}
},
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
}
}
}