PC-Compounds ::= {
{
id {
id cid 52937312
},
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,
36,
37,
38,
39
},
element {
s,
f,
o,
o,
o,
o,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
18,
18,
21,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
17,
26,
23,
10,
16,
19,
20,
26,
18,
19,
34,
20,
26,
37,
11,
12,
13,
14,
15,
14,
27,
15,
28,
17,
29,
30,
31,
19,
32,
33,
20,
21,
22,
23,
35,
24,
36,
25,
25,
38,
39
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 9,
lbottom 29,
right 17,
rtop 1,
rbottom 20,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
conformers {
{
x {
{ 72437, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 56915, 10, -4 },
{ 89073, 10, -4 },
{ 3732, 10, -3 },
{ 74128, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 64347, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 79128, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 7665, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ 34588, 10, -4 },
{ -56344, 10, -4 },
{ -6344, 10, -4 },
{ -26344, 10, -4 },
{ 55292, 10, -4 },
{ 40975, 10, -4 },
{ -26344, 10, -4 },
{ 5068, 10, -3 },
{ 23656, 10, -4 },
{ 3656, 10, -4 },
{ 18656, 10, -4 },
{ 18656, 10, -4 },
{ 33656, 10, -4 },
{ 8656, 10, -4 },
{ 8656, 10, -4 },
{ -11344, 10, -4 },
{ 38656, 10, -4 },
{ -36344, 10, -4 },
{ -21344, 10, -4 },
{ 48601, 10, -4 },
{ -41344, 10, -4 },
{ -41344, 10, -4 },
{ -51344, 10, -4 },
{ -51344, 10, -4 },
{ -56344, 10, -4 },
{ 4202, 10, -3 },
{ 21756, 10, -4 },
{ 21756, 10, -4 },
{ 36756, 10, -4 },
{ 5556, 10, -4 },
{ 5556, 10, -4 },
{ -5518, 10, -4 },
{ -12421, 10, -4 },
{ -23244, 10, -4 },
{ -38244, 10, -4 },
{ -38244, 10, -4 },
{ 56344, 10, -4 },
{ -54444, 10, -4 },
{ -62544, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
12,
18,
18,
21,
22,
23,
24
},
aid2 {
11,
12,
14,
15,
14,
15,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 59, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371C07B39004000000000000000000000000001600000003060
00000000000000014000001F04100000000C0CA1D80A30C682C004088802255250028208006122
10088800466CC80E2622C4B19F873828E4D431D8E98790C0000E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]-
N-(3-fluorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(Z)-(2,4-dioxo-5-thiazolidinylidene)methyl]phenoxy]-
N-(3-fluorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)meth
yl]phenoxy]-N-(3-fluorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phen
oxy]-N-(3-fluorophenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(Z)-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-yliden
e]methyl]phenoxy]-N-(3-fluorophenyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[4-[(Z)-(2,4-diketothiazolidin-5-ylidene)methyl]phenoxy]
-N-(3-fluorophenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H13FN2O4S/c19-12-2-1-3-13(9-12)20-16(22)10-25-
14-6-4-11(5-7-14)8-15-17(23)21-18(24)26-15/h1-9H,10H2,(H,20,22)(H,21,23,24)/b1
5-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PUTNPBSBJMBORF-NVNXTCNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.05800624"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H13FN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC(=C1)F)NC(=O)COC2=CC=C(C=C2)C=C3C(=O)NC(=O)S3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC(=C1)F)NC(=O)COC2=CC=C(C=C2)/C=C\3/C(=O)NC(=O)S3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 11, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "372.05800624"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}