PC-Compounds ::= {
{
id {
id cid 52095688
},
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
},
element {
br,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
14,
16,
16,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27
},
aid2 {
28,
15,
17,
18,
19,
15,
16,
19,
12,
17,
31,
18,
19,
33,
13,
14,
17,
13,
15,
18,
12,
14,
20,
21,
29,
30,
22,
23,
24,
32,
25,
34,
26,
35,
27,
36,
25,
37,
38,
28,
39,
28,
40
},
order {
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 15,
lbottom 18,
right 13,
rtop 9,
rbottom 29,
parity same,
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
},
conformers {
{
x {
{ 2068, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2934, 10, -3 },
{ 38, 10, -1 },
{ 2934, 10, -3 },
{ 6935, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 7801, 10, -3 },
{ 29132, 10, -4 },
{ 38, 10, -1 },
{ 5203, 10, -3 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 2397, 10, -3 },
{ 38, 10, -1 }
},
y {
{ 356, 10, -2 },
{ 6, 10, -2 },
{ -294, 10, -2 },
{ 6, 10, -2 },
{ 306, 10, -2 },
{ 156, 10, -2 },
{ -294, 10, -2 },
{ 156, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ -244, 10, -2 },
{ -94, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ -244, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ -9053, 10, -4 },
{ -29747, 10, -4 },
{ 156, 10, -2 },
{ 306, 10, -2 },
{ -14192, 10, -4 },
{ -24608, 10, -4 },
{ 206, 10, -2 },
{ 356, 10, -2 },
{ 306, 10, -2 },
{ -125, 10, -2 },
{ -32, 10, -2 },
{ -356, 10, -2 },
{ -2854, 10, -4 },
{ 187, 10, -2 },
{ -35946, 10, -4 },
{ 94, 10, -2 },
{ 337, 10, -2 },
{ -11071, 10, -4 },
{ -27729, 10, -4 },
{ 175, 10, -2 },
{ 418, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
11,
11,
11,
12,
16,
16,
20,
21,
22,
23,
24,
26,
27
},
aid2 {
12,
17,
14,
17,
12,
14,
20,
21,
22,
23,
24,
25,
26,
27,
25,
28,
28
}
}
}
}
}
},
charge 0,
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 { 782, 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 4
},
{
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 2
},
{
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 '00000371C07B38000010000000000000000000000000000000003C60
81000000000000814000001E0050000001AC0881980031C083C000008802255250008200002102
040888010064E888202AC8D191842008689522C8CBB71080000E00002000000200000000400000
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 "(5Z)-1-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylen
e]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-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylid
ene]-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-(4-bromophenyl)-5-[(2-oxo-1H-quinolin
-3-yl)methylidene]-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-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylid
ene]-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-(4-bromophenyl)-5-[(2-oxidanylidene-1H-quinolin-3-y
l)methylidene]-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-(4-bromophenyl)-5-[(2-keto-1H-quinolin-3-yl)methyle
ne]barbituric 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/C20H12BrN3O4/c21-13-5-7-14(8-6-13)24-19(27)15(18(
26)23-20(24)28)10-12-9-11-3-1-2-4-16(11)22-17(12)25/h1-10H,(H,22,25)(H,23,26,2
8)/b15-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LZFAPWLTVGOEMK-GDNBJRDFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 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 "437.00112"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H12BrN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C2C(=C1)C=C(C(=O)N2)C=C3C(=O)NC(=O)N(C3=O)C4=CC=C(C=
C4)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C2C(=C1)C=C(C(=O)N2)/C=C\3/C(=O)NC(=O)N(C3=O)C4=CC=C
(C=C4)Br"
},
{
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 { 956, 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 "437.00112"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}