PC-Compounds ::= {
{
id {
id cid 56689955
},
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,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
7,
8,
8,
8,
10,
10,
10,
11,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
9,
11,
12,
6,
9,
11,
7,
9,
12,
8,
31,
32,
10,
33,
34,
13,
35,
36,
15,
37,
38,
14,
14,
16,
39,
40,
17,
18,
19,
41,
42,
43,
20,
44,
21,
45,
22,
46,
24,
47,
23,
48,
23,
49,
50,
25,
51,
26,
27,
28,
52,
29,
53,
30,
54,
30,
55,
56
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 11,
lbottom 12,
right 17,
rtop 44,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 17,
lbottom 47,
right 24,
rtop 51,
rbottom 25,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 120823, 10, -4 },
{ 129292, 10, -4 },
{ 127023, 10, -4 },
{ 63301, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 54641, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 225, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ -1423, 10, -4 },
{ -8326, 10, -4 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ -8577, 10, -4 },
{ -1674, 10, -4 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ 17131, 10, -4 },
{ 194, 10, -2 },
{ 27869, 10, -4 },
{ 337, 10, -2 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ 163, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ -437, 10, -2 },
{ 337, 10, -2 },
{ 337, 10, -2 },
{ 94, 10, -2 },
{ 256, 10, -2 },
{ 13, 10, -2 },
{ 94, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
19,
21,
22,
25,
25,
26,
27,
28,
29
},
aid2 {
18,
19,
21,
22,
23,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 67, 10, 1 }
},
{
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 0
},
{
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 8
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
80000000000000014000001E00000000000C00C198043300830000008802215210008200002000
000888010800C888202A88D1118420002887228889871080800E00000000000000000000000000
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-butyl-3-(2-phenylethyl)-5-[(E)-3-phenylprop-2-enyli
dene]hexahydropyrimidine-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)-1-butyl-3-(2-phenylethyl)-5-[(E)-3-phenylprop-2-enyli
dene]-1,3-diazinane-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)-1-butyl-3-(2-phenylethyl)-5-[(E)-3-phen
ylprop-2-enylidene]-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)-1-butyl-3-(2-phenylethyl)-5-[(E)-3-phenylprop-2-enyli
dene]-1,3-diazinane-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)-1-butyl-3-(2-phenylethyl)-5-[(E)-3-phenylprop-2-enyli
dene]-1,3-diazinane-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-butyl-3-phenethyl-5-[(E)-3-phenylprop-2-enylidene]b
arbituric 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/C25H26N2O3/c1-2-3-18-26-23(28)22(16-10-15-20-11-6
-4-7-12-20)24(29)27(25(26)30)19-17-21-13-8-5-9-14-21/h4-16H,2-3,17-19H2,1H3/b1
5-10+,22-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OENNPGRBKXJGRD-ONBHANDSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 52, 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 "402.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCN1C(=O)/C(=C/C=C/C2=CC=CC=C2)/C(=O)N(C1=O)CCC3=CC=CC=C3"
},
{
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 { 577, 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 "402.19434270"
}
},
count {
heavy-atom 30,
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
}
}
}