PC-Compounds ::= {
{
id {
id cid 54694334
},
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
},
element {
s,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
17,
21,
11,
16,
8,
32,
9,
16,
8,
9,
16,
10,
13,
14,
12,
15,
12,
22,
15,
20,
23,
18,
24,
19,
25,
26,
18,
19,
27,
28,
29,
30,
31,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 9,
lbottom 16,
right 8,
rtop 3,
rbottom 12,
parity same,
type planar
},
planar {
left 10,
ltop 7,
lbottom 22,
right 12,
rtop 23,
rbottom 8,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 23291, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 2866, 10, -3 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 }
},
y {
{ 325, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 156, 10, -2 },
{ -6, 10, -2 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -306, 10, -2 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 87, 10, -2 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
14,
17,
17
},
aid2 {
13,
14,
18,
19,
18,
19
}
}
}
}
}
},
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 { 522, 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 3
},
{
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 '00000371C07838004000000000000000000000000000000000003040
00000000000000010000001A04000800000C0480D800B209800006088802A0D208000208002028
100888190000C8082436A8311082300024A00008B9070080000E10000000000000002000000000
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)-1-hydroxy-3-(4-methylsulfanylphenyl)prop-2-eny
lidene]-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)-1-hydroxy-3-[4-(methylthio)phenyl]prop-2-enyli
dene]-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)-1-hydroxy-3-(4-methylsulfanylphe
nyl)prop-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)-1-hydroxy-3-(4-methylsulfanylphenyl)prop-2-eny
lidene]-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)-6-methyl-3-[(E)-3-(4-methylsulfanylphenyl)-1-oxidanyl
-prop-2-enylidene]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)-1-hydroxy-3-[4-(methylthio)phenyl]prop-2-enyli
dene]-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/C16H14O4S/c1-10-9-14(18)15(16(19)20-10)13(17)8-5-
11-3-6-12(21-2)7-4-11/h3-9,17H,1-2H3/b8-5+,15-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AZJGEWNNEUONTA-OYAMYSJUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "302.06128010"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H14O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.3"
},
{
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)SC)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)SC)\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 { 889, 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 "302.06128010"
}
},
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
}
}
}