PC-Compounds ::= {
{
id {
id cid 54713515
},
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
},
element {
s,
f,
f,
f,
o,
o,
n,
n,
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,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
18,
19,
21,
22,
23
},
aid2 {
17,
19,
20,
20,
20,
21,
36,
22,
10,
17,
18,
22,
34,
10,
13,
14,
15,
16,
12,
17,
18,
16,
20,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
19,
21,
23,
23,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
34,
35,
36
},
conformers {
{
x {
{ 48717, 10, -4 },
{ 54167, 10, -4 },
{ 66841, 10, -4 },
{ 47893, 10, -4 },
{ 27493, 10, -4 },
{ 2, 10, 0 },
{ 66962, 10, -4 },
{ 36868, 10, -4 },
{ 83764, 10, -4 },
{ 73991, 10, -4 },
{ 53717, 10, -4 },
{ 60567, 10, -4 },
{ 93538, 10, -4 },
{ 81648, 10, -4 },
{ 85881, 10, -4 },
{ 70772, 10, -4 },
{ 56808, 10, -4 },
{ 43717, 10, -4 },
{ 40627, 10, -4 },
{ 57367, 10, -4 },
{ 30473, 10, -4 },
{ 26663, 10, -4 },
{ 23444, 10, -4 },
{ 9485, 10, -3 },
{ 99597, 10, -4 },
{ 92225, 10, -4 },
{ 87707, 10, -4 },
{ 80335, 10, -4 },
{ 75588, 10, -4 },
{ 79822, 10, -4 },
{ 87194, 10, -4 },
{ 91941, 10, -4 },
{ 74903, 10, -4 },
{ 38852, 10, -4 },
{ 17384, 10, -4 },
{ 21444, 10, -4 }
},
y {
{ 17417, 10, -4 },
{ -24767, 10, -4 },
{ -18492, 10, -4 },
{ -12093, 10, -4 },
{ 23408, 10, -4 },
{ -11188, 10, -4 },
{ 13862, 10, -4 },
{ -5818, 10, -4 },
{ 8292, 10, -4 },
{ 6175, 10, -4 },
{ 2029, 10, -4 },
{ -5818, 10, -4 },
{ 10409, 10, -4 },
{ 18065, 10, -4 },
{ -1481, 10, -4 },
{ -3731, 10, -4 },
{ 1154, 10, -3 },
{ 2029, 10, -4 },
{ 1154, 10, -3 },
{ -15293, 10, -4 },
{ 13862, 10, -4 },
{ -3731, 10, -4 },
{ 6175, 10, -4 },
{ 4349, 10, -4 },
{ 11721, 10, -4 },
{ 16468, 10, -4 },
{ 19378, 10, -4 },
{ 24125, 10, -4 },
{ 16753, 10, -4 },
{ -2794, 10, -4 },
{ -7541, 10, -4 },
{ -169, 10, -4 },
{ -8355, 10, -4 },
{ -11692, 10, -4 },
{ 7488, 10, -4 },
{ 24767, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
8,
10,
11,
11,
11,
12,
18,
19,
21,
22
},
aid2 {
17,
19,
10,
17,
18,
22,
16,
12,
17,
18,
16,
19,
21,
23,
23
}
}
}
}
}
},
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 { 544, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371C07331804000000000000000000000000001200000002C40
0000000000005801F800001F04100800000E0C81DE1032C1D2C81208AC032572540083D0A0612A
38009834306CD8082662E0D0D184740C66D401E8D90790D0F20F80000000000000000000000000
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-13-(trifluoromethyl)-8-thia-3,10-d
iazatricyclo[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-13-(trifluoromethyl)-8-thia-3,10-d
iazatricyclo[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-13-(trifluoromethyl)-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-13-(trifluoromethyl)-8-thia-3,10-d
iazatricyclo[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-13-(trifluoromethyl)-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 "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-13-(trifluoromethyl)-8-thia-3,10-d
iazatricyclo[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/C15H13F3N2O2S/c1-14(2,3)8-4-6(15(16,17)18)10-11-1
2(23-13(10)19-8)7(21)5-9(22)20-11/h4-5H,1-3H3,(H2,20,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CKPXCNKKTRNDTH-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 { 36, 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 "342.06498332"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H13F3N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "342.3"
},
{
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)C(F)(F)F)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)C(F)(F)F)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 "342.06498332"
}
},
count {
heavy-atom 23,
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
}
}
}