PC-Compounds ::= {
{
id {
id cid 5994065
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
n,
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,
1,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
14,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
13,
14,
13,
15,
29,
12,
15,
16,
31,
16,
20,
23,
10,
12,
13,
11,
15,
24,
16,
25,
26,
14,
17,
18,
27,
19,
28,
20,
30,
21,
22,
32,
23,
33,
34
},
order {
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 11,
bottom 15,
below 24,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 1,
lbottom 12,
right 17,
rtop 18,
rbottom 27,
parity same,
type planar
},
planar {
left 18,
ltop 17,
lbottom 28,
right 19,
rtop 30,
rbottom 20,
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
},
conformers {
{
x {
{ 43854, 10, -4 },
{ 56455, 10, -4 },
{ 47515, 10, -4 },
{ 21254, 10, -4 },
{ 56175, 10, -4 },
{ 21534, 10, -4 },
{ 38854, 10, -4 },
{ 40015, 10, -4 },
{ 38854, 10, -4 },
{ 38854, 10, -4 },
{ 30194, 10, -4 },
{ 30764, 10, -4 },
{ 46944, 10, -4 },
{ 33854, 10, -4 },
{ 47515, 10, -4 },
{ 30194, 10, -4 },
{ 27976, 10, -4 },
{ 32044, 10, -4 },
{ 26166, 10, -4 },
{ 30233, 10, -4 },
{ 25233, 10, -4 },
{ 31925, 10, -4 },
{ 4106, 10, -3 },
{ 44224, 10, -4 },
{ 28074, 10, -4 },
{ 24088, 10, -4 },
{ 2181, 10, -3 },
{ 3821, 10, -3 },
{ 52884, 10, -4 },
{ 2, 10, 0 },
{ 21534, 10, -4 },
{ 19067, 10, -4 },
{ 30636, 10, -4 },
{ 4643, 10, -3 }
},
y {
{ 523, 10, -4 },
{ -12078, 10, -4 },
{ -39866, 10, -4 },
{ -12078, 10, -4 },
{ -24866, 10, -4 },
{ -44866, 10, -4 },
{ -44866, 10, -4 },
{ 37053, 10, -4 },
{ -14866, 10, -4 },
{ -24866, 10, -4 },
{ -29866, 10, -4 },
{ -8988, 10, -4 },
{ -8988, 10, -4 },
{ 523, 10, -4 },
{ -29866, 10, -4 },
{ -39866, 10, -4 },
{ 8613, 10, -4 },
{ 17748, 10, -4 },
{ 25838, 10, -4 },
{ 34974, 10, -4 },
{ 43634, 10, -4 },
{ 51066, 10, -4 },
{ 46998, 10, -4 },
{ -21766, 10, -4 },
{ -2404, 10, -3 },
{ -30942, 10, -4 },
{ 7965, 10, -4 },
{ 18396, 10, -4 },
{ -42966, 10, -4 },
{ 2519, 10, -3 },
{ -51066, 10, -4 },
{ 44282, 10, -4 },
{ 5713, 10, -3 },
{ 50098, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
20,
21,
22
},
aid2 {
20,
23,
11,
21,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 6, 10, 2 }
},
{
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 8
},
{
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 '00000371C07238006000000000000000000000000001624000000000
00000000000000018000001E0400080000082CE1D006300C830006488C00A9D298008208006420
180888018E08C80E263A84353A865920A6C61198A986CB00000000000000000000000000000000
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 "2-[(5Z)-5-[(E)-3-(2-furyl)prop-2-enylidene]-4-oxo-2-thioxo
-thiazolidin-3-yl]butanedioic acid"
},
{
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 "2-[(5Z)-5-[(E)-3-(2-furanyl)prop-2-enylidene]-4-oxo-2-sulf
anylidene-3-thiazolidinyl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enyliden
e]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sul
fanylidene-1,3-thiazolidin-3-yl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxidanyli
dene-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5Z)-5-[(E)-3-(2-furyl)prop-2-enylidene]-4-keto-2-thiox
o-thiazolidin-3-yl]succinic 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/C14H11NO6S2/c16-11(17)7-9(13(19)20)15-12(18)10(23
-14(15)22)5-1-3-8-4-2-6-21-8/h1-6,9H,7H2,(H,16,17)(H,19,20)/b3-1+,10-5-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PLHJCQICLZZWLN-MDDLVQQVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 18, 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 "353.00277942"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H11NO6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=COC(=C1)C=CC=C2C(=O)N(C(=S)S2)C(CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=COC(=C1)/C=C/C=C\2/C(=O)N(C(=S)S2)C(CC(=O)O)C(=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 { 165, 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 "353.00277942"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}