PC-Compounds ::= {
{
id {
id cid 445629
},
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
},
element {
s,
o,
o,
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,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14
},
aid2 {
4,
9,
5,
9,
26,
5,
6,
8,
7,
15,
16,
17,
9,
11,
10,
18,
12,
13,
19,
20,
21,
22,
23,
24,
14,
25,
27,
28
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 8,
parity counterclockwise,
type tetrahedral
},
planar {
left 8,
ltop 4,
lbottom 18,
right 10,
rtop 12,
rbottom 13,
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
},
conformers {
{
x {
{ 45691, 10, -4 },
{ 2, 10, 0 },
{ 48479, 10, -4 },
{ 37601, 10, -4 },
{ 29511, 10, -4 },
{ 31723, 10, -4 },
{ 32601, 10, -4 },
{ 43479, 10, -4 },
{ 42601, 10, -4 },
{ 53424, 10, -4 },
{ 26723, 10, -4 },
{ 57491, 10, -4 },
{ 59302, 10, -4 },
{ 69247, 10, -4 },
{ 36739, 10, -4 },
{ 28079, 10, -4 },
{ 26707, 10, -4 },
{ 40957, 10, -4 },
{ 21707, 10, -4 },
{ 23079, 10, -4 },
{ 31739, 10, -4 },
{ 51827, 10, -4 },
{ 60013, 10, -4 },
{ 63155, 10, -4 },
{ 5678, 10, -3 },
{ 54645, 10, -4 },
{ 71769, 10, -4 },
{ 72891, 10, -4 }
},
y {
{ -1706, 10, -4 },
{ 1384, 10, -4 },
{ -19307, 10, -4 },
{ 4172, 10, -4 },
{ -1706, 10, -4 },
{ 12262, 10, -4 },
{ -11217, 10, -4 },
{ 12262, 10, -4 },
{ -11217, 10, -4 },
{ 11217, 10, -4 },
{ -19307, 10, -4 },
{ 2081, 10, -4 },
{ 19307, 10, -4 },
{ 18262, 10, -4 },
{ 15906, 10, -4 },
{ 17278, 10, -4 },
{ 8618, 10, -4 },
{ 17926, 10, -4 },
{ -15663, 10, -4 },
{ -24323, 10, -4 },
{ -22951, 10, -4 },
{ -441, 10, -4 },
{ -3583, 10, -4 },
{ 4603, 10, -4 },
{ 24971, 10, -4 },
{ -18659, 10, -4 },
{ 12598, 10, -4 },
{ 23277, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
4
},
aid2 {
6
}
}
}
}
}
},
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 { 352, 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 '00000371C07030004000000000000000000000000001000000000000
00000000000000000000001A04000800000C0480C0000200000002088802A05200000000002020
100808010000480800022001000000000080000880020000000C00000000000000000000000000
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 "(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dieny
l]thiophen-3-one"
},
{
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 "(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dieny
l]-3-thiophenone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methyl
buta-1,3-dienyl]thiophen-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dieny
l]thiophen-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]-5-oxida
nyl-thiophen-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dieny
l]thiophen-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5
-6,13H,1H2,2-4H3/b7-6+/t11-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HGCGJTZCWZFGBT-XUIVZRPNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 31, 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 "210.07145086"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C11H14O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "210.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(SC(C1=O)(C)C=C(C)C=C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(S[C@](C1=O)(C)/C=C(\C)/C=C)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 { 626, 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 "210.07145086"
}
},
count {
heavy-atom 14,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}