PC-Compounds ::= {
{
id {
id cid 54729356
},
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
},
element {
s,
o,
o,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
15,
16,
17,
18,
19
},
aid2 {
12,
16,
17,
33,
18,
7,
12,
14,
18,
31,
7,
8,
9,
10,
13,
20,
21,
22,
23,
24,
25,
26,
27,
28,
12,
14,
15,
15,
29,
16,
30,
17,
19,
19,
32
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 6482, 10, -3 },
{ 86045, 10, -4 },
{ 93538, 10, -4 },
{ 46576, 10, -4 },
{ 7667, 10, -3 },
{ 29773, 10, -4 },
{ 39547, 10, -4 },
{ 2, 10, 0 },
{ 27657, 10, -4 },
{ 3189, 10, -3 },
{ 5982, 10, -3 },
{ 5673, 10, -3 },
{ 42766, 10, -4 },
{ 6982, 10, -3 },
{ 52971, 10, -4 },
{ 7291, 10, -3 },
{ 83065, 10, -4 },
{ 86875, 10, -4 },
{ 90094, 10, -4 },
{ 21312, 10, -4 },
{ 1394, 10, -3 },
{ 18688, 10, -4 },
{ 21597, 10, -4 },
{ 26344, 10, -4 },
{ 33716, 10, -4 },
{ 3795, 10, -3 },
{ 33203, 10, -4 },
{ 25831, 10, -4 },
{ 38635, 10, -4 },
{ 54955, 10, -4 },
{ 74686, 10, -4 },
{ 96154, 10, -4 },
{ 92094, 10, -4 }
},
y {
{ 1088, 10, -3 },
{ 1687, 10, -3 },
{ -17726, 10, -4 },
{ 7325, 10, -4 },
{ -12356, 10, -4 },
{ 1755, 10, -4 },
{ -362, 10, -4 },
{ 3872, 10, -4 },
{ -8019, 10, -4 },
{ 11528, 10, -4 },
{ -4508, 10, -4 },
{ 5002, 10, -4 },
{ -10268, 10, -4 },
{ -4508, 10, -4 },
{ -12356, 10, -4 },
{ 5002, 10, -4 },
{ 7325, 10, -4 },
{ -10268, 10, -4 },
{ -362, 10, -4 },
{ 9931, 10, -4 },
{ 5184, 10, -4 },
{ -2188, 10, -4 },
{ -6706, 10, -4 },
{ -14078, 10, -4 },
{ -9331, 10, -4 },
{ 10216, 10, -4 },
{ 17588, 10, -4 },
{ 12841, 10, -4 },
{ -14892, 10, -4 },
{ -1823, 10, -3 },
{ -1823, 10, -3 },
{ 95, 10, -3 },
{ 1823, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
5,
7,
11,
11,
11,
13,
14,
16,
17,
18
},
aid2 {
12,
16,
7,
12,
14,
18,
13,
12,
14,
15,
15,
16,
17,
19,
19
}
}
}
}
}
},
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 { 43, 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 "2021.05.07"
},
value ival 4
},
{
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 1
},
{
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 '00000371C07330004000000000000000000000000001200000002C40
0000000000005801F800001E04100800000E0C81DE0032C1D2C81208AC032572540083D0A0612A
38089834306CD80826E2E0D0D184740C66D401E8D90790D0E20F00000000000000000000000000
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 "11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02
,7]trideca-1(9),2(7),5,10,12-pentaen-4-one"
},
{
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 "11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02
,7]trideca-1(9),2(7),5,10,12-pentaen-4-one"
},
{
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 "11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7
.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one"
},
{
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 "11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02
,7]trideca-1(9),2(7),5,10,12-pentaen-4-one"
},
{
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 "11-tert-butyl-6-oxidanyl-8-thia-3,10-diazatricyclo[7.4.0.0
2,7]trideca-1(9),2(7),5,10,12-pentaen-4-one"
},
{
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 "11-tert-butyl-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02
,7]trideca-1(9),2(7),5,10,12-pentaen-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H14N2O2S/c1-14(2,3)9-5-4-7-11-12(19-13(7)15-9)
8(17)6-10(18)16-11/h4-6H,1-3H3,(H2,16,17,18)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JMBNDMGINGZHAD-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 { 27, 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 "274.07759887"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H14N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.34"
},
{
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)C1=NC2=C(C=C1)C3=C(S2)C(=CC(=O)N3)O"
},
{
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)C1=NC2=C(C=C1)C3=C(S2)C(=CC(=O)N3)O"
},
{
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 { 905, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.07759887"
}
},
count {
heavy-atom 19,
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
}
}
}