PC-Compounds ::= {
{
id {
id cid 46916262
},
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,
46,
47,
48,
49,
50
},
element {
s,
s,
o,
o,
o,
o,
n,
n,
c,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
11,
16,
21,
13,
14,
15,
17,
17,
22,
16,
21,
44,
21,
22,
45,
10,
11,
12,
13,
29,
30,
14,
16,
17,
31,
32,
33,
34,
18,
19,
20,
35,
36,
37,
38,
39,
40,
41,
42,
43,
23,
24,
25,
26,
46,
27,
47,
28,
48,
28,
49,
50
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 43211, 10, -4 },
{ 59674, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 46318, 10, -4 },
{ 52619, 10, -4 },
{ 49889, 10, -4 },
{ 49424, 10, -4 },
{ 36812, 10, -4 },
{ 55823, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 55317, 10, -4 },
{ 5135, 10, -3 },
{ 43531, 10, -4 },
{ 38738, 10, -4 },
{ 30919, 10, -4 },
{ 34886, 10, -4 },
{ 53897, 10, -4 },
{ 61716, 10, -4 },
{ 57749, 10, -4 },
{ 65719, 10, -4 },
{ 80719, 10, -4 },
{ 94519, 10, -4 },
{ 94519, 10, -4 },
{ 110719, 10, -4 },
{ 110719, 10, -4 },
{ 118819, 10, -4 }
},
y {
{ -1706, 10, -3 },
{ -26333, 10, -4 },
{ -14013, 10, -4 },
{ 15983, 10, -4 },
{ 10602, 10, -4 },
{ -34993, 10, -4 },
{ -9013, 10, -4 },
{ -17673, 10, -4 },
{ -4013, 10, -4 },
{ 987, 10, -4 },
{ -14013, 10, -4 },
{ -965, 10, -4 },
{ -4013, 10, -4 },
{ -19013, 10, -4 },
{ 25488, 10, -4 },
{ -9013, 10, -4 },
{ 854, 10, -3 },
{ 34993, 10, -4 },
{ 28595, 10, -4 },
{ 22382, 10, -4 },
{ -17673, 10, -4 },
{ -26333, 10, -4 },
{ -26333, 10, -4 },
{ -34993, 10, -4 },
{ -17673, 10, -4 },
{ -34993, 10, -4 },
{ -17673, 10, -4 },
{ -26333, 10, -4 },
{ 5737, 10, -4 },
{ 5737, 10, -4 },
{ 1814, 10, -4 },
{ -5089, 10, -4 },
{ -23762, 10, -4 },
{ -23762, 10, -4 },
{ 33067, 10, -4 },
{ 40887, 10, -4 },
{ 3692, 10, -3 },
{ 34488, 10, -4 },
{ 30521, 10, -4 },
{ 22702, 10, -4 },
{ 16488, 10, -4 },
{ 20455, 10, -4 },
{ 28275, 10, -4 },
{ -3643, 10, -4 },
{ -12304, 10, -4 },
{ -40363, 10, -4 },
{ -12304, 10, -4 },
{ -40363, 10, -4 },
{ -12304, 10, -4 },
{ -26333, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
12,
23,
23,
24,
25,
26,
27
},
aid2 {
11,
16,
11,
12,
16,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 602, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07B38006000000000000000000000000001200000003440
0000000000004801C000001E04100000000C44A1D802338982C004088C0221D258008300806508
19088811004CC888263AE0B5998631886EC10368E9E798BC0A8E80000000000000000000000000
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 "tert-butyl
2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate"
},
{
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 "2-[[benzamido(sulfanylidene)methyl]amino]-5,7-dihydro-4H-t
hieno[2,3-c]pyran-3-carboxylic acid tert-butyl 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 "tert-butyl
2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carb
oxylate"
},
{
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 "tert-butyl
2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate"
},
{
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 "tert-butyl
2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carb
oxylate"
},
{
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 "2-(benzoylthiocarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]
pyran-3-carboxylic acid tert-butyl 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/C20H22N2O4S2/c1-20(2,3)26-18(24)15-13-9-10-25-11-
14(13)28-17(15)22-19(27)21-16(23)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H2,21,22,
23,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UUYPYICSTHVWIW-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 { 41, 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 "418.10209953"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N2O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)C1=C(SC2=C1CCOC2)NC(=S)NC(=O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)C1=C(SC2=C1CCOC2)NC(=S)NC(=O)C3=CC=CC=C3"
},
{
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 { 137, 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 "418.10209953"
}
},
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
}
}
}