PC-Compounds ::= {
{
id {
id cid 54737220
},
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
},
element {
s,
f,
f,
f,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
23,
24,
25,
26,
27
},
aid2 {
21,
24,
22,
22,
22,
25,
46,
26,
15,
21,
23,
26,
44,
10,
11,
12,
28,
16,
17,
18,
13,
31,
32,
14,
29,
30,
15,
33,
34,
15,
19,
35,
36,
37,
38,
39,
40,
41,
42,
43,
20,
22,
21,
23,
24,
25,
27,
27,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 12,
below 28,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 48601, 10, -4 },
{ 54079, 10, -4 },
{ 6668, 10, -3 },
{ 47659, 10, -4 },
{ 275, 10, -2 },
{ 2, 10, 0 },
{ 6644, 10, -3 },
{ 36812, 10, -4 },
{ 87096, 10, -4 },
{ 93759, 10, -4 },
{ 90315, 10, -4 },
{ 76891, 10, -4 },
{ 83286, 10, -4 },
{ 70041, 10, -4 },
{ 73132, 10, -4 },
{ 100421, 10, -4 },
{ 101216, 10, -4 },
{ 86302, 10, -4 },
{ 6026, 10, -3 },
{ 53569, 10, -4 },
{ 56659, 10, -4 },
{ 5717, 10, -3 },
{ 43628, 10, -4 },
{ 40564, 10, -4 },
{ 30472, 10, -4 },
{ 26669, 10, -4 },
{ 23478, 10, -4 },
{ 93163, 10, -4 },
{ 71591, 10, -4 },
{ 79154, 10, -4 },
{ 95797, 10, -4 },
{ 94107, 10, -4 },
{ 88509, 10, -4 },
{ 80889, 10, -4 },
{ 95798, 10, -4 },
{ 104552, 10, -4 },
{ 105045, 10, -4 },
{ 105347, 10, -4 },
{ 105839, 10, -4 },
{ 97085, 10, -4 },
{ 82171, 10, -4 },
{ 81678, 10, -4 },
{ 90432, 10, -4 },
{ 38791, 10, -4 },
{ 1742, 10, -3 },
{ 21452, 10, -4 }
},
y {
{ 17203, 10, -4 },
{ -24583, 10, -4 },
{ -18162, 10, -4 },
{ -11982, 10, -4 },
{ 23218, 10, -4 },
{ -11267, 10, -4 },
{ 1346, 10, -3 },
{ -5899, 10, -4 },
{ -9243, 10, -4 },
{ -167, 10, -2 },
{ 664, 10, -4 },
{ -1133, 10, -3 },
{ 8351, 10, -4 },
{ -3482, 10, -4 },
{ 6028, 10, -4 },
{ -24157, 10, -4 },
{ -10037, 10, -4 },
{ -23362, 10, -4 },
{ -5562, 10, -4 },
{ 187, 10, -3 },
{ 1138, 10, -3 },
{ -15072, 10, -4 },
{ 1896, 10, -4 },
{ 11353, 10, -4 },
{ 1367, 10, -3 },
{ -3816, 10, -4 },
{ 6035, 10, -4 },
{ -7965, 10, -4 },
{ -14548, 10, -4 },
{ -17102, 10, -4 },
{ -2233, 10, -4 },
{ 5569, 10, -4 },
{ 1169, 10, -3 },
{ 14069, 10, -4 },
{ -28288, 10, -4 },
{ -2878, 10, -3 },
{ -20026, 10, -4 },
{ -14661, 10, -4 },
{ -5906, 10, -4 },
{ -5414, 10, -4 },
{ -18739, 10, -4 },
{ -27493, 10, -4 },
{ -27986, 10, -4 },
{ -11775, 10, -4 },
{ 7352, 10, -4 },
{ 24583, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
8,
9,
14,
14,
19,
20,
20,
23,
24,
25,
26
},
aid2 {
21,
24,
15,
21,
23,
26,
10,
15,
19,
20,
21,
23,
24,
25,
27,
27
}
}
}
}
}
},
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 { 66, 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 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 '00000371E07B31804000000000000000000000000001200000003C40
80000000000058B1F800001F04100800000F0C81DE1002C1D2C81208AC032572540083D0A06128
38009834304CD8082662E0D0D184740C66D401E8D90790D0F20F80000000000000001000040000
040000000000000000'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 "6-tert-butyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-d
iazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-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 "6-tert-butyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-d
iazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-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 "6-tert-butyl-15-hydroxy-9-(trifluoromethyl)-17-thia
-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8)
,9,11(16),14-pentaen-13-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 "6-tert-butyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-d
iazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-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 "6-tert-butyl-15-oxidanyl-9-(trifluoromethyl)-17-thia-2,12-
diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-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 "6-tert-butyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-d
iazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-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/C19H19F3N2O2S/c1-18(2,3)8-4-5-10-9(6-8)14(19(20,2
1)22)13-15-16(27-17(13)23-10)11(25)7-12(26)24-15/h7-8H,4-6H2,1-3H3,(H2,24,25,2
6)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XBJAEMNPPIHSGW-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 { 46, 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 "396.11193351"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19F3N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.4"
},
{
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)C1CCC2=C(C1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)C(F)(F)F"
},
{
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)C1CCC2=C(C1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)C(F)(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 "2021.05.07"
},
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 "396.11193351"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}