PC-Compounds ::= {
{
id {
id cid 54737478
},
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 {
cl,
o,
o,
o,
o,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
13,
13,
14,
14,
14,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
24,
11,
12,
16,
37,
15,
8,
11,
12,
12,
15,
34,
9,
25,
26,
10,
27,
28,
14,
29,
30,
13,
15,
16,
31,
32,
33,
17,
18,
35,
19,
36,
20,
21,
22,
38,
23,
39,
24,
40,
24,
41
},
order {
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 11,
lbottom 15,
right 16,
rtop 17,
rbottom 4,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 35,
right 18,
rtop 36,
rbottom 19,
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 {
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 103312, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 66592, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -155, 10, -3 },
{ -155, 10, -3 },
{ -155, 10, -3 },
{ 2845, 10, -3 },
{ 2845, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ -1155, 10, -3 },
{ -1655, 10, -3 },
{ -2655, 10, -3 },
{ 345, 10, -3 },
{ 345, 10, -3 },
{ 1345, 10, -3 },
{ -3155, 10, -3 },
{ 1845, 10, -3 },
{ 1845, 10, -3 },
{ 1345, 10, -3 },
{ 1845, 10, -3 },
{ 1345, 10, -3 },
{ 345, 10, -3 },
{ 1845, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ 345, 10, -3 },
{ -10473, 10, -4 },
{ -17376, 10, -4 },
{ -17627, 10, -4 },
{ -10724, 10, -4 },
{ -25473, 10, -4 },
{ -32376, 10, -4 },
{ -36919, 10, -4 },
{ -3465, 10, -3 },
{ -26181, 10, -4 },
{ 1655, 10, -3 },
{ 725, 10, -3 },
{ 2465, 10, -3 },
{ 3155, 10, -3 },
{ 35, 10, -3 },
{ 2465, 10, -3 },
{ -775, 10, -3 },
{ 1655, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
21,
22,
23
},
aid2 {
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 577, 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 5
},
{
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 '00000371E07B38000400000000000000000000000000000000003C40
00000000000000010000001E02100800000C06C19824330083C002008802215210008200002025
000888010802C888242A89D3108430002887228899070080000E04000000000000000800000000
000000000000000000'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)-1-butyl-5-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-en
ylidene]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 "(5E)-1-butyl-5-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-eny
lidene]-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 "(5E)-1-butyl-5-[(E)-3-(4-chlorophenyl)-1-hyd
roxyprop-2-enylidene]-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 "(5E)-1-butyl-5-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-eny
lidene]-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 "(5E)-1-butyl-5-[(E)-3-(4-chlorophenyl)-1-oxidanyl-prop-2-e
nylidene]-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 "(5E)-1-butyl-5-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-en
ylidene]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/C17H17ClN2O4/c1-2-3-10-20-16(23)14(15(22)19-17(20
)24)13(21)9-6-11-4-7-12(18)8-5-11/h4-9,21H,2-3,10H2,1H3,(H,19,22,24)/b9-6+,14-
13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UJLPENXQZSNYIU-BDXQXIFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 37, 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 "348.0876847"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H17ClN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCN1C(=O)C(=C(C=CC2=CC=C(C=C2)Cl)O)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 "CCCCN1C(=O)/C(=C(\C=C\C2=CC=C(C=C2)Cl)/O)/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 { 867, 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 "348.0876847"
}
},
count {
heavy-atom 24,
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
}
}
}