PC-Compounds ::= {
{
id {
id cid 5464207
},
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,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
18,
18,
18,
19,
19,
19
},
aid2 {
12,
13,
10,
16,
11,
17,
16,
34,
17,
35,
14,
15,
10,
18,
20,
21,
11,
19,
22,
23,
24,
25,
26,
27,
14,
16,
15,
17,
15,
28,
29,
30,
31,
32,
33
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 1,
lbottom 14,
right 16,
rtop 4,
rbottom 2,
parity opposite,
type planar
},
planar {
left 13,
ltop 1,
lbottom 15,
right 17,
rtop 5,
rbottom 3,
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 {
{ 71485, 10, -4 },
{ 46453, 10, -4 },
{ 96517, 10, -4 },
{ 51805, 10, -4 },
{ 91165, 10, -4 },
{ 60607, 10, -4 },
{ 82363, 10, -4 },
{ 29511, 10, -4 },
{ 113459, 10, -4 },
{ 36942, 10, -4 },
{ 106028, 10, -4 },
{ 63395, 10, -4 },
{ 79575, 10, -4 },
{ 66485, 10, -4 },
{ 76485, 10, -4 },
{ 53884, 10, -4 },
{ 89086, 10, -4 },
{ 2, 10, 0 },
{ 12297, 10, -3 },
{ 34396, 10, -4 },
{ 266, 10, -2 },
{ 11637, 10, -3 },
{ 108573, 10, -4 },
{ 32056, 10, -4 },
{ 39853, 10, -4 },
{ 103117, 10, -4 },
{ 110913, 10, -4 },
{ 18084, 10, -4 },
{ 14103, 10, -4 },
{ 21916, 10, -4 },
{ 121054, 10, -4 },
{ 128866, 10, -4 },
{ 124885, 10, -4 },
{ 45908, 10, -4 },
{ 97061, 10, -4 }
},
y {
{ -7284, 10, -4 },
{ 2195, 10, -4 },
{ 2195, 10, -4 },
{ -14278, 10, -4 },
{ -14278, 10, -4 },
{ 16194, 10, -4 },
{ 16194, 10, -4 },
{ 5796, 10, -4 },
{ 5796, 10, -4 },
{ -896, 10, -4 },
{ -896, 10, -4 },
{ -1407, 10, -4 },
{ -1407, 10, -4 },
{ 8104, 10, -4 },
{ 8104, 10, -4 },
{ -4497, 10, -4 },
{ -4497, 10, -4 },
{ 2706, 10, -4 },
{ 2706, 10, -4 },
{ 9613, 10, -4 },
{ 1127, 10, -3 },
{ 1127, 10, -3 },
{ 9613, 10, -4 },
{ -4713, 10, -4 },
{ -637, 10, -3 },
{ -637, 10, -3 },
{ -4713, 10, -4 },
{ 8602, 10, -4 },
{ 79, 10, -3 },
{ -3191, 10, -4 },
{ -3191, 10, -4 },
{ 79, 10, -3 },
{ 8602, 10, -4 },
{ -16194, 10, -4 },
{ -16194, 10, -4 }
}
}
}
}
},
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 { 398, 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 7
},
{
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 6
},
{
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 '00000371E07038004000000000000000000000000001200000000000
00000000000000000000001A04000800000804A0C0020208000006088800805000000008002020
100000010000481000002000000000000080002400000000000000000000000000000000000000
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 "(2E,5E)-2,5-bis[hydroxy(propoxy)methylene]tetrahydrothioph
ene-3,4-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 "(2E,5E)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-d
ione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5E)-2,5-bis[hydroxy(propoxy)methylidene]
thiolane-3,4-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5E)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-d
ione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5E)-2,5-bis[oxidanyl(propoxy)methylidene]thiolane-3,4-
dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,5E)-2,5-bis[hydroxy(propoxy)methylene]tetrahydrothioph
ene-3,4-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/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(
16)18-6-4-2/h15-16H,3-6H2,1-2H3/b11-9+,12-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CXXZEBSLCSDIFJ-WGDLNXRISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "288.06675940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H16O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCOC(=C1C(=O)C(=O)C(=C(O)OCCC)S1)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCO/C(=C\1/S/C(=C(/OCCC)\O)/C(=O)C1=O)/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 { 118, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.06675940"
}
},
count {
heavy-atom 19,
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
}
}
}