PC-Compounds ::= {
{
id {
id cid 51374475
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 5,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
19
},
aid2 {
18,
20,
7,
7,
21,
18,
21,
29,
10,
20,
21,
10,
12,
13,
16,
14,
18,
20,
15,
22,
17,
23,
15,
24,
25,
19,
26,
19,
27,
28
},
order {
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 11,
ltop 18,
lbottom 20,
right 14,
rtop 15,
rbottom 24,
parity same,
type planar
},
planar {
left 12,
ltop 9,
lbottom 22,
right 15,
rtop 25,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ -144, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ 206, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ -94, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 118, 10, -2 },
{ -125, 10, -2 },
{ 118, 10, -2 },
{ -56, 10, -2 },
{ 37, 10, -2 },
{ -206, 10, -2 },
{ -125, 10, -2 },
{ -206, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
13,
16,
17
},
aid2 {
10,
13,
16,
17,
19,
19
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 559, 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 5
},
{
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 2
},
{
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 '00000371C07338000000000000000000000000000000000000003040
00000000000000010000001E00140000000C0881980031C082D04000A902255277008200012002
002988010064CB08202A88D99184200060800008C9871080000E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-dioxo-1
H-pyrimidin-2-olate"
},
{
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 "(5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-dioxo-1
H-pyrimidin-2-olate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enyliden
e]-4,6-dioxo-1H-pyrimidin-2-olate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-dioxo-1
H-pyrimidin-2-olate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4,6-bis(oxi
danylidene)-1H-pyrimidin-2-olate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5E)-4,6-diketo-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-
1H-pyrimidin-2-olate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H9N3O5/c17-11-9(12(18)15-13(19)14-11)6-3-5-8-4
-1-2-7-10(8)16(20)21/h1-7H,(H2,14,15,17,18,19)/p-1/b5-3+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZMLGMPFQURZYCS-HWKANZROSA-M"
},
{
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 "286.04639536"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H8N3O5-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C(=C1)C=CC=C2C(=O)NC(=NC2=O)[O-])[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C(=C1)/C=C/C=C/2\C(=O)NC(=NC2=O)[O-])[N+](=O)[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 { 127, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.04639536"
}
},
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
}
}
}