PC-Compounds ::= {
{
id {
id cid 22778087
},
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,
40,
41,
42,
43,
44,
45
},
element {
s,
s,
f,
o,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
15,
15,
15,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
13,
14,
18,
25,
16,
19,
17,
28,
16,
17,
21,
13,
18,
32,
18,
21,
35,
12,
14,
15,
13,
16,
17,
29,
30,
31,
22,
33,
34,
21,
23,
24,
36,
37,
38,
25,
39,
26,
40,
27,
27,
41,
42,
43,
44,
45
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
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,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 46551, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 79673, 10, -4 },
{ 33818, 10, -4 },
{ 74321, 10, -4 },
{ 4783, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 59641, 10, -4 },
{ 62731, 10, -4 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 65519, 10, -4 },
{ 72242, 10, -4 },
{ 43763, 10, -4 },
{ 45981, 10, -4 },
{ 89184, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 96615, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2794, 10, -3 },
{ 70535, 10, -4 },
{ 69163, 10, -4 },
{ 60503, 10, -4 },
{ 6001, 10, -3 },
{ 86273, 10, -4 },
{ 94069, 10, -4 },
{ 5135, 10, -3 },
{ 100764, 10, -4 },
{ 101223, 10, -4 },
{ 92467, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 32956, 10, -4 },
{ 24296, 10, -4 },
{ 22924, 10, -4 }
},
y {
{ 19571, 10, -4 },
{ 3693, 10, -4 },
{ -46307, 10, -4 },
{ 23172, 10, -4 },
{ 36126, 10, -4 },
{ 6699, 10, -4 },
{ 46307, 10, -4 },
{ -11307, 10, -4 },
{ 3693, 10, -4 },
{ -11307, 10, -4 },
{ 29081, 10, -4 },
{ 19571, 10, -4 },
{ 13693, 10, -4 },
{ 29081, 10, -4 },
{ 37172, 10, -4 },
{ 16481, 10, -4 },
{ 37172, 10, -4 },
{ -1307, 10, -4 },
{ 20082, 10, -4 },
{ -26307, 10, -4 },
{ -16307, 10, -4 },
{ 26773, 10, -4 },
{ -31307, 10, -4 },
{ -31307, 10, -4 },
{ -41307, 10, -4 },
{ -41307, 10, -4 },
{ -46307, 10, -4 },
{ 44216, 10, -4 },
{ 33527, 10, -4 },
{ 42188, 10, -4 },
{ 40816, 10, -4 },
{ 593, 10, -4 },
{ 14608, 10, -4 },
{ 16265, 10, -4 },
{ -14407, 10, -4 },
{ 22166, 10, -4 },
{ 30922, 10, -4 },
{ 31381, 10, -4 },
{ -28207, 10, -4 },
{ -28207, 10, -4 },
{ -44407, 10, -4 },
{ -52507, 10, -4 },
{ 47861, 10, -4 },
{ 49232, 10, -4 },
{ 40572, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
11,
11,
12,
20,
20,
23,
24,
25,
26
},
aid2 {
13,
14,
12,
14,
13,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 621, 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 "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371E07B39006000000000000000000000000001200000003000
0000000000000001C000001F04100000000C00A1D80A338982C004088C0221D258008300806508
19088811004CC888263AE0B5998631886EC10368E9E798BF0A8E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "O4-ethyl O2-methyl
5-[(3-fluorobenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[[[(3-fluorophenyl)-oxomethyl]amino]-sulfanylidenemethy
l]amino]-3-methylthiophene-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-O-ethyl 2-O-methyl
5-[(3-fluorobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-O-ethyl 2-O-methyl
5-[(3-fluorobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "O4-ethyl O2-methyl
5-[(3-fluorophenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarbo
xylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[(3-fluorobenzoyl)thiocarbamoylamino]-3-methyl-thiophene
-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H17FN2O5S2/c1-4-26-16(23)12-9(2)13(17(24)25-3)
28-15(12)21-18(27)20-14(22)10-6-5-7-11(19)8-10/h5-8H,4H2,1-3H3,(H2,20,21,22,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KGQKQFMKCVSEOH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "424.05629216"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17FN2O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=CC(=CC=C2)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=CC(=CC=C2)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 154, 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 "424.05629216"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}