PC-Compounds ::= {
{
id {
id cid 54679621
},
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
},
element {
cl,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
8,
9,
9,
10,
10,
10,
11,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19
},
aid2 {
20,
9,
12,
7,
31,
8,
12,
7,
8,
12,
13,
11,
11,
17,
14,
15,
16,
21,
14,
22,
23,
18,
24,
19,
25,
26,
27,
28,
20,
29,
20,
30
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 8,
lbottom 12,
right 7,
rtop 3,
rbottom 13,
parity same,
type planar
},
planar {
left 13,
ltop 7,
lbottom 22,
right 14,
rtop 23,
rbottom 10,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 375, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -375, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ -256, 10, -2 },
{ 44, 10, -2 },
{ 206, 10, -2 },
{ 356, 10, -2 },
{ 113, 10, -2 },
{ -375, 10, -2 },
{ -437, 10, -2 },
{ -375, 10, -2 },
{ 437, 10, -2 },
{ 194, 10, -2 },
{ 137, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
15,
16,
18,
19
},
aid2 {
15,
16,
18,
19,
20,
20
}
}
}
}
}
},
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 { 508, 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 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 '00000371C07038000400000000000000000000000000000000003040
00000000000000010000001A02000800000C068098203208800006008802A0D208000208002025
000888010002C808243689331082300024A00008B9070080000E04000000000000000800000000
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 "(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]
-6-methyl-pyran-2,4-dione"
},
{
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 "(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-
6-methylpyran-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxyprop
-2-enylidene]-6-methylpyran-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-
6-methylpyran-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(4-chlorophenyl)-1-oxidanyl-prop-2-enylidene
]-6-methyl-pyran-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]
-6-methyl-pyran-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H11ClO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-1
0-2-5-11(16)6-3-10/h2-8,17H,1H3/b7-4+,14-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YEWYEBGATPKJIJ-BMZFSJBMSA-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 "290.0345865"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H11ClO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "290.70"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=O)C(=C(C=CC2=CC=C(C=C2)Cl)O)C(=O)O1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=O)/C(=C(/C=C/C2=CC=C(C=C2)Cl)\O)/C(=O)O1"
},
{
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 { 636, 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 "290.0345865"
}
},
count {
heavy-atom 20,
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
}
}
}