PC-Compounds ::= {
{
id {
id cid 2293360
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
8,
8,
8,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
7,
9,
10,
7,
8,
9,
9,
10,
24,
7,
10,
11,
12,
22,
23,
13,
25,
20,
26,
15,
27,
15,
16,
17,
28,
18,
29,
19,
30,
21,
31,
21,
32,
33,
34,
35
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 7,
lbottom 10,
right 11,
rtop 13,
rbottom 25,
parity same,
type planar
},
planar {
left 13,
ltop 11,
lbottom 27,
right 15,
rtop 28,
rbottom 14,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 94651, 10, -4 },
{ 63301, 10, -4 },
{ 94651, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 83913, 10, -4 },
{ 94651, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ 156, 10, -2 },
{ 237, 10, -2 },
{ -144, 10, -2 },
{ 63, 10, -2 },
{ 237, 10, -2 },
{ 237, 10, -2 },
{ -6, 10, -2 },
{ 156, 10, -2 },
{ -87, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -6, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
17,
18,
19
},
aid2 {
16,
17,
18,
19,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 514, 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 3
},
{
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 1
},
{
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 4
},
{
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 '00000371C07B30000000000000000000000000000000000000003C40
00000000000000010000001E00100000000C00C19804310083C000008802215210008200002000
000888010800C888202A8851108420002887228889870080000E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-1-allyl-5-[(E)-3-phenylprop-2-enylidene]hexahydropyri
midine-2,4,6-trione"
},
{
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 "(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1-prop-2-enyl-1,3-di
azinane-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1-prop
-2-enyl-1,3-diazinane-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1-prop-2-enyl-1,3-di
azinane-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-5-[(E)-3-phenylprop-2-enylidene]-1-prop-2-enyl-1,3-di
azinane-2,4,6-trione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z)-1-allyl-5-[(E)-3-phenylprop-2-enylidene]barbituric
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H14N2O3/c1-2-11-18-15(20)13(14(19)17-16(18)21)
10-6-9-12-7-4-3-5-8-12/h2-10H,1,11H2,(H,17,19,21)/b9-6+,13-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ANZNGTXTGAZNGD-AWTKBBGNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "282.10044231"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H14N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "282.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C=CCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)NC1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C=CCN1C(=O)/C(=C\C=C\C2=CC=CC=C2)/C(=O)NC1=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 { 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 "282.10044231"
}
},
count {
heavy-atom 21,
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
}
}
}