PC-Compounds ::= {
{
id {
id cid 54712588
},
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
},
element {
s,
f,
f,
f,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
17,
18,
20,
21,
22
},
aid2 {
16,
18,
19,
19,
19,
20,
31,
21,
13,
16,
17,
21,
29,
10,
13,
14,
11,
23,
24,
12,
25,
26,
13,
27,
28,
15,
19,
16,
17,
18,
20,
22,
22,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 32863, 10, -4 },
{ 74874, 10, -4 },
{ 71214, 10, -4 },
{ 61214, 10, -4 },
{ 22592, 10, -4 },
{ 54764, 10, -4 },
{ 40234, 10, -4 },
{ 53009, 10, -4 },
{ 57554, 10, -4 },
{ 64924, 10, -4 },
{ 60873, 10, -4 },
{ 50986, 10, -4 },
{ 48894, 10, -4 },
{ 57554, 10, -4 },
{ 48894, 10, -4 },
{ 40234, 10, -4 },
{ 46802, 10, -4 },
{ 36914, 10, -4 },
{ 66214, 10, -4 },
{ 32549, 10, -4 },
{ 48863, 10, -4 },
{ 38564, 10, -4 },
{ 68579, 10, -4 },
{ 70289, 10, -4 },
{ 66769, 10, -4 },
{ 59586, 10, -4 },
{ 50995, 10, -4 },
{ 44821, 10, -4 },
{ 59168, 10, -4 },
{ 36015, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 738, 10, -4 },
{ -2591, 10, -4 },
{ 11069, 10, -4 },
{ -6251, 10, -4 },
{ -18651, 10, -4 },
{ -33158, 10, -4 },
{ 17409, 10, -4 },
{ -15597, 10, -4 },
{ 17409, 10, -4 },
{ 2408, 10, -3 },
{ 33158, 10, -4 },
{ 32127, 10, -4 },
{ 22409, 10, -4 },
{ 7409, 10, -4 },
{ 2409, 10, -4 },
{ 7409, 10, -4 },
{ -7309, 10, -4 },
{ -834, 10, -3 },
{ 2409, 10, -4 },
{ -1773, 10, -3 },
{ -25085, 10, -4 },
{ -26158, 10, -4 },
{ 19071, 10, -4 },
{ 27187, 10, -4 },
{ 35075, 10, -4 },
{ 39222, 10, -4 },
{ 38327, 10, -4 },
{ 32788, 10, -4 },
{ -14883, 10, -4 },
{ -3181, 10, -3 },
{ -24283, 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,
9,
9,
14,
15,
15,
17,
18,
20,
21
},
aid2 {
16,
18,
13,
16,
17,
21,
13,
14,
15,
16,
17,
18,
20,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 539, 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 0
},
{
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 '00000371C07331804000000000000000000000000001A20000002C40
0000000000005801F800001F04100800000C0C81DE1000C1D2C81208AC032572540083D0A06128
38009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000
000000000001000000'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-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo
[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-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 "6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo
[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-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 "6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo
[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentae
n-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 "6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo
[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-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 "6-oxidanyl-16-(trifluoromethyl)-8-thia-3,10-diazatetracycl
o[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-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 "6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo
[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-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/C14H9F3N2O2S/c15-14(16,17)10-5-2-1-3-6(5)18-13-9(
10)11-12(22-13)7(20)4-8(21)19-11/h4H,1-3H2,(H2,19,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KYGQPUKHJRUMSL-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 { 26, 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 "326.03368319"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H9F3N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C(C1)N=C3C(=C2C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C(C1)N=C3C(=C2C(F)(F)F)C4=C(S3)C(=CC(=O)N4)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 "326.03368319"
}
},
count {
heavy-atom 22,
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
}
}
}