PC-Compounds ::= {
{
id {
id cid 52937413
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
17,
18,
19,
19,
21,
21,
22,
22,
24,
25,
25
},
aid2 {
18,
27,
24,
26,
11,
17,
20,
23,
27,
19,
20,
35,
23,
27,
39,
12,
13,
16,
14,
15,
14,
28,
15,
29,
31,
32,
18,
30,
20,
33,
34,
23,
21,
22,
24,
36,
25,
37,
26,
26,
38
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
planar {
left 16,
ltop 10,
lbottom 30,
right 18,
rtop 1,
rbottom 23,
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 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 56915, 10, -4 },
{ 89073, 10, -4 },
{ 3732, 10, -3 },
{ 74128, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 64347, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 79128, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 49272, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 7665, 10, -3 }
},
y {
{ 39588, 10, -4 },
{ -51344, 10, -4 },
{ -61344, 10, -4 },
{ -1344, 10, -4 },
{ -21344, 10, -4 },
{ 60292, 10, -4 },
{ 45975, 10, -4 },
{ -21344, 10, -4 },
{ 5568, 10, -3 },
{ 28656, 10, -4 },
{ 8656, 10, -4 },
{ 23656, 10, -4 },
{ 23656, 10, -4 },
{ 13656, 10, -4 },
{ 13656, 10, -4 },
{ 38656, 10, -4 },
{ -6344, 10, -4 },
{ 43656, 10, -4 },
{ -31344, 10, -4 },
{ -16344, 10, -4 },
{ -36344, 10, -4 },
{ -36344, 10, -4 },
{ 53601, 10, -4 },
{ -46344, 10, -4 },
{ -46344, 10, -4 },
{ -51344, 10, -4 },
{ 4702, 10, -3 },
{ 26756, 10, -4 },
{ 26756, 10, -4 },
{ 41756, 10, -4 },
{ 10556, 10, -4 },
{ 10556, 10, -4 },
{ -518, 10, -4 },
{ -7421, 10, -4 },
{ -18244, 10, -4 },
{ -33244, 10, -4 },
{ -33244, 10, -4 },
{ -49444, 10, -4 },
{ 61344, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
13,
19,
19,
21,
22,
24,
25
},
aid2 {
12,
13,
14,
15,
14,
15,
21,
22,
24,
25,
26,
26
}
}
}
}
}
},
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 { 623, 10, 0 }
},
{
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 7
},
{
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 '00000371C07B39804000000000000000000000000001600000003060
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 "N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxothiazolidin-5-y
lidene)methyl]phenoxy]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 "N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-5-thiazolidiny
lidene)methyl]phenoxy]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 "N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-
1,3-thiazolidin-5-ylidene)methyl]phenoxy]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 "N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidi
n-5-ylidene)methyl]phenoxy]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 "N-[3,4-bis(fluoranyl)phenyl]-2-[4-[(Z)-[2,4-bis(oxidanylid
ene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]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 "N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-diketothiazolidin-5-
ylidene)methyl]phenoxy]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/C18H12F2N2O4S/c19-13-6-3-11(8-14(13)20)21-16(23)9
-26-12-4-1-10(2-5-12)7-15-17(24)22-18(25)27-15/h1-8H,9H2,(H,21,23)(H,22,24,25)
/b15-7-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HZIIRXYRFKZXAC-CHHVJCJISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "390.04858437"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H12F2N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.4"
},
{
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=C1C=C2C(=O)NC(=O)S2)OCC(=O)NC3=CC(=C(C=C3)F)F"
},
{
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/C=C\2/C(=O)NC(=O)S2)OCC(=O)NC3=CC(=C(C=C3)F)F"
},
{
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 "390.04858437"
}
},
count {
heavy-atom 27,
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
}
}
}