PC-Compounds ::= {
{
id {
id cid 6379943
},
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,
57,
58,
59,
60,
61,
62,
63,
64
},
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
14,
15,
16,
16,
16,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
13,
15,
18,
9,
13,
15,
12,
13,
18,
7,
8,
31,
32,
9,
33,
34,
10,
35,
36,
37,
38,
11,
39,
40,
14,
41,
42,
16,
43,
44,
20,
45,
46,
17,
19,
47,
48,
18,
21,
22,
49,
50,
51,
52,
53,
23,
54,
55,
56,
57,
24,
58,
25,
59,
26,
27,
28,
60,
29,
61,
30,
62,
30,
63,
64
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 15,
lbottom 18,
right 21,
rtop 54,
rbottom 23,
parity opposite,
type planar
},
planar {
left 23,
ltop 21,
lbottom 58,
right 24,
rtop 59,
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,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 31951, 10, -4 },
{ 94842, 10, -4 },
{ 103312, 10, -4 },
{ 101042, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -575, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -625, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 575, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ -33577, 10, -4 },
{ -26674, 10, -4 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ -41423, 10, -4 },
{ -48326, 10, -4 },
{ -48577, 10, -4 },
{ -41674, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ -56423, 10, -4 },
{ -63326, 10, -4 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ -67869, 10, -4 },
{ -656, 10, -2 },
{ -57131, 10, -4 },
{ 144, 10, -2 },
{ 7131, 10, -4 },
{ 94, 10, -2 },
{ 17869, 10, -4 },
{ 306, 10, -2 },
{ 294, 10, -2 },
{ 444, 10, -2 },
{ 444, 10, -2 },
{ 606, 10, -2 },
{ 606, 10, -2 },
{ 687, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
25,
26,
27,
28,
29
},
aid2 {
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 0
},
{
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 12
},
{
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 '00000371F07B30000000000000000000000000000000000000003C40
00000000000000010000001E00000000000C00C198043300830000008802215210008200002000
000888010800C888202A88D1108420002887228889871080800E00000000000000000000000000
000000000000000000'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 "(5E)-1-butyl-3-octyl-5-[(E)-3-phenylprop-2-enylidene]hexah
ydropyrimidine-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 "2021.10.14"
},
value sval "(5E)-1-butyl-3-octyl-5-[(E)-3-phenylprop-2-enylidene]-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 "2021.10.14"
},
value sval "(5E)-1-butyl-3-octyl-5-[(E)-3-phenylprop-2-e
nylidene]-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 "2021.10.14"
},
value sval "(5E)-1-butyl-3-octyl-5-[(E)-3-phenylprop-2-enylidene]-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 "2021.10.14"
},
value sval "(5E)-1-butyl-3-octyl-5-[(E)-3-phenylprop-2-enylidene]-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 "2021.10.14"
},
value sval "(5E)-1-butyl-3-octyl-5-[(E)-3-phenylprop-2-enylidene]barbi
turic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H34N2O3/c1-3-5-7-8-9-13-20-27-24(29)22(18-14-1
7-21-15-11-10-12-16-21)23(28)26(25(27)30)19-6-4-2/h10-12,14-18H,3-9,13,19-20H2
,1-2H3/b17-14+,22-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VHAYXOGGADEHQY-JOQKXGKBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 66, 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 "410.25694295"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H34N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCN1C(=O)/C(=C/C=C/C2=CC=CC=C2)/C(=O)N(C1=O)CCCC"
},
{
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 { 577, 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 "410.25694295"
}
},
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
}
}
}