PC-Compounds ::= {
{
id {
id cid 1905416
},
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 20,
rbottom 36,
parity same,
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 {
{ 61808, 10, -4 },
{ 96448, 10, -4 },
{ 79128, 10, -4 },
{ 34782, 10, -4 },
{ 79128, 10, -4 },
{ 87788, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 79128, 10, -4 },
{ 87788, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 73022, 10, -4 },
{ 77008, 10, -4 },
{ 65098, 10, -4 },
{ 93158, 10, -4 },
{ 65098, 10, -4 },
{ 93158, 10, -4 },
{ 93158, 10, -4 },
{ 84688, 10, -4 },
{ 93158, 10, -4 },
{ 90888, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 }
},
y {
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 12555, 10, -4 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -375, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 26567, 10, -4 },
{ 19136, 10, -4 },
{ 10476, 10, -4 },
{ -31423, 10, -4 },
{ -38326, 10, -4 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ 256, 10, -2 },
{ -42869, 10, -4 },
{ -406, 10, -2 },
{ -32131, 10, -4 },
{ 337, 10, -2 },
{ 163, 10, -2 },
{ 337, 10, -2 },
{ 32632, 10, -4 },
{ 19784, 10, -4 },
{ 4812, 10, -4 }
},
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 "2019.01.04"
},
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 "(5Z)-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 "(5Z)-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 "(5Z)-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 "(5Z)-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 "(5Z)-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 "(5Z)-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-JLJGJNDSSA-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
}
}
}