PC-Compounds ::= {
{
id {
id cid 1905415
},
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 {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
15,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25
},
aid2 {
12,
16,
17,
22,
25,
7,
12,
16,
16,
17,
32,
10,
11,
9,
13,
14,
18,
26,
27,
13,
28,
14,
29,
15,
30,
31,
17,
19,
33,
34,
35,
20,
36,
21,
37,
22,
38,
23,
24,
39,
25,
40,
41
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 15,
ltop 12,
lbottom 17,
right 19,
rtop 36,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 37,
right 21,
rtop 38,
rbottom 22,
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 {
{ 3675, 10, -3 },
{ 71391, 10, -4 },
{ 54071, 10, -4 },
{ 2, 10, 0 },
{ 54071, 10, -4 },
{ 62731, 10, -4 },
{ 54071, 10, -4 },
{ 54071, 10, -4 },
{ 54071, 10, -4 },
{ 45411, 10, -4 },
{ 62731, 10, -4 },
{ 45411, 10, -4 },
{ 45411, 10, -4 },
{ 62731, 10, -4 },
{ 45411, 10, -4 },
{ 62731, 10, -4 },
{ 54071, 10, -4 },
{ 62731, 10, -4 },
{ 3675, 10, -3 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 2809, 10, -3 },
{ 3618, 10, -3 },
{ 3309, 10, -3 },
{ 2309, 10, -3 },
{ 47965, 10, -4 },
{ 5195, 10, -3 },
{ 40041, 10, -4 },
{ 681, 10, -2 },
{ 40041, 10, -4 },
{ 681, 10, -2 },
{ 681, 10, -2 },
{ 59631, 10, -4 },
{ 681, 10, -2 },
{ 65831, 10, -4 },
{ 31381, 10, -4 },
{ 4212, 10, -3 },
{ 22721, 10, -4 },
{ 42077, 10, -4 },
{ 36734, 10, -4 },
{ 19446, 10, -4 }
},
y {
{ -7694, 10, -4 },
{ -7694, 10, -4 },
{ 22306, 10, -4 },
{ 43184, 10, -4 },
{ -7694, 10, -4 },
{ 7306, 10, -4 },
{ -17694, 10, -4 },
{ -37694, 10, -4 },
{ -47694, 10, -4 },
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ -2694, 10, -4 },
{ -32694, 10, -4 },
{ -32694, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ 12306, 10, -4 },
{ -52694, 10, -4 },
{ 12306, 10, -4 },
{ 22306, 10, -4 },
{ 27306, 10, -4 },
{ 37306, 10, -4 },
{ 43184, 10, -4 },
{ 52694, 10, -4 },
{ 52694, 10, -4 },
{ -46618, 10, -4 },
{ -5352, 10, -3 },
{ -19594, 10, -4 },
{ -19594, 10, -4 },
{ -35794, 10, -4 },
{ -35794, 10, -4 },
{ 10406, 10, -4 },
{ -58064, 10, -4 },
{ -55794, 10, -4 },
{ -47325, 10, -4 },
{ 9206, 10, -4 },
{ 25406, 10, -4 },
{ 24206, 10, -4 },
{ 41268, 10, -4 },
{ 5771, 10, -3 },
{ 5771, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
8,
8,
10,
11,
22,
23,
24
},
aid2 {
22,
25,
10,
11,
13,
14,
13,
14,
23,
24,
25
}
}
}
}
}
},
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 { 603, 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 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 4
},
{
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 '00000371E07B38000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000C0CA1980233C483C004408802AD52D0008208002522
00088801066CC88C263ACCF59B863928ECC533C8E9A79880800E08000000000000001000000000
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-ethylphenyl)-5-[(E)-3-(2-furyl)prop-2-enylidene]
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-ethylphenyl)-5-[(E)-3-(2-furanyl)prop-2-enyliden
e]-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-ethylphenyl)-5-[(E)-3-(furan-2-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 "(5E)-1-(4-ethylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylide
ne]-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-ethylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylide
ne]-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-ethylphenyl)-5-[(E)-3-(2-furyl)prop-2-enylidene]
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/C19H16N2O4/c1-2-13-8-10-14(11-9-13)21-18(23)16(17
(22)20-19(21)24)7-3-5-15-6-4-12-25-15/h3-12H,2H2,1H3,(H,20,22,24)/b5-3+,16-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VEBQWOYTHCITLV-FWPHUCDGSA-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 "336.11100700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H16N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=O)NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC=C(C=C1)N2C(=O)/C(=C/C=C/C3=CC=CO3)/C(=O)NC2=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 { 796, 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 "336.11100700"
}
},
count {
heavy-atom 25,
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
}
}
}