PC-Compounds ::= {
{
id {
id cid 6339367
},
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
},
element {
cl,
cl,
o,
o,
o,
n,
n,
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
}
},
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,
14,
14,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22
},
aid2 {
18,
19,
12,
13,
15,
8,
12,
13,
13,
15,
32,
9,
10,
11,
23,
24,
25,
26,
27,
28,
29,
30,
31,
14,
15,
16,
17,
33,
18,
19,
20,
21,
22,
34,
22,
35,
36
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 12,
lbottom 15,
right 16,
rtop 17,
rbottom 33,
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
},
conformers {
{
x {
{ 36688, 10, -4 },
{ 42705, 10, -4 },
{ 51776, 10, -4 },
{ 84185, 10, -4 },
{ 66865, 10, -4 },
{ 66865, 10, -4 },
{ 75525, 10, -4 },
{ 66865, 10, -4 },
{ 66865, 10, -4 },
{ 76865, 10, -4 },
{ 56865, 10, -4 },
{ 58205, 10, -4 },
{ 75525, 10, -4 },
{ 58205, 10, -4 },
{ 66865, 10, -4 },
{ 49544, 10, -4 },
{ 39696, 10, -4 },
{ 33269, 10, -4 },
{ 36276, 10, -4 },
{ 2342, 10, -3 },
{ 26428, 10, -4 },
{ 2, 10, 0 },
{ 60665, 10, -4 },
{ 66865, 10, -4 },
{ 73065, 10, -4 },
{ 76865, 10, -4 },
{ 83065, 10, -4 },
{ 76865, 10, -4 },
{ 56865, 10, -4 },
{ 50665, 10, -4 },
{ 56865, 10, -4 },
{ 80894, 10, -4 },
{ 49544, 10, -4 },
{ 19435, 10, -4 },
{ 24307, 10, -4 },
{ 13894, 10, -4 }
},
y {
{ 2766, 10, -3 },
{ -6455, 10, -4 },
{ -10321, 10, -4 },
{ -766, 10, -3 },
{ 2234, 10, -3 },
{ -766, 10, -3 },
{ 734, 10, -3 },
{ -1766, 10, -3 },
{ -2766, 10, -3 },
{ -1766, 10, -3 },
{ -1766, 10, -3 },
{ -266, 10, -3 },
{ -266, 10, -3 },
{ 734, 10, -3 },
{ 1234, 10, -3 },
{ 1234, 10, -3 },
{ 10603, 10, -4 },
{ 18264, 10, -4 },
{ 1206, 10, -4 },
{ 16528, 10, -4 },
{ -53, 10, -3 },
{ 713, 10, -3 },
{ -2766, 10, -3 },
{ -3386, 10, -3 },
{ -2766, 10, -3 },
{ -2386, 10, -3 },
{ -1766, 10, -3 },
{ -1146, 10, -3 },
{ -1146, 10, -3 },
{ -1766, 10, -3 },
{ -2386, 10, -3 },
{ 1044, 10, -3 },
{ 1854, 10, -3 },
{ 21277, 10, -4 },
{ -6356, 10, -4 },
{ 6054, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
21
},
aid2 {
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 529, 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 3
},
{
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 '00000371C07330000600000000000000000000000000000000003C40
00000000000000010000001E02100000000C8A819820330083C000008802215210008200002005
000888010002C888202A8953108420002885228889870080000E00000000008100000000000001
020000000000000000'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-tert-butyl-5-[(2,6-dichlorophenyl)methylene]hexahyd
ropyrimidine-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-tert-butyl-5-[(2,6-dichlorophenyl)methylidene]-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-tert-butyl-5-[(2,6-dichlorophenyl)met
hylidene]-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-tert-butyl-5-[(2,6-dichlorophenyl)methylidene]-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)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-1-tert-buty
l-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-tert-butyl-5-(2,6-dichlorobenzylidene)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/C15H14Cl2N2O3/c1-15(2,3)19-13(21)9(12(20)18-14(19
)22)7-8-10(16)5-4-6-11(8)17/h4-7H,1-3H3,(H,18,20,22)/b9-7-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VNFYPFMHIXJORP-CLFYSBASSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "340.0381477"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H14Cl2N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)N1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)C(=O)NC1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)N1C(=O)/C(=C\C2=C(C=CC=C2Cl)Cl)/C(=O)NC1=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 { 665, 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 "340.0381477"
}
},
count {
heavy-atom 22,
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
}
}
}