PC-Compounds ::= {
{
id {
id cid 54676162
},
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
},
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,
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,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
19,
21,
22,
23,
24
},
aid2 {
18,
21,
20,
20,
20,
22,
37,
23,
15,
18,
19,
23,
35,
10,
15,
16,
11,
25,
26,
12,
27,
28,
13,
29,
30,
14,
31,
32,
15,
33,
34,
17,
20,
18,
19,
21,
22,
24,
24,
36
},
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,
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,
32,
33,
34,
35,
36,
37
},
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 },
{ 6666, 10, -3 },
{ 69513, 10, -4 },
{ 63977, 10, -4 },
{ 54197, 10, -4 },
{ 47497, 10, -4 },
{ 48894, 10, -4 },
{ 57554, 10, -4 },
{ 48894, 10, -4 },
{ 40234, 10, -4 },
{ 46802, 10, -4 },
{ 66214, 10, -4 },
{ 36914, 10, -4 },
{ 32549, 10, -4 },
{ 48863, 10, -4 },
{ 38564, 10, -4 },
{ 67619, 10, -4 },
{ 72844, 10, -4 },
{ 74892, 10, -4 },
{ 7372, 10, -3 },
{ 69747, 10, -4 },
{ 63056, 10, -4 },
{ 56038, 10, -4 },
{ 48838, 10, -4 },
{ 4403, 10, -3 },
{ 41713, 10, -4 },
{ 59168, 10, -4 },
{ 36015, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -2323, 10, -4 },
{ -5652, 10, -4 },
{ 8008, 10, -4 },
{ -9312, 10, -4 },
{ -21712, 10, -4 },
{ -36219, 10, -4 },
{ 14348, 10, -4 },
{ -18658, 10, -4 },
{ 14348, 10, -4 },
{ 17992, 10, -4 },
{ 27376, 10, -4 },
{ 35472, 10, -4 },
{ 36219, 10, -4 },
{ 29056, 10, -4 },
{ 19348, 10, -4 },
{ 4348, 10, -4 },
{ -652, 10, -4 },
{ 4348, 10, -4 },
{ -1037, 10, -3 },
{ -652, 10, -4 },
{ -11401, 10, -4 },
{ -2079, 10, -3 },
{ -28146, 10, -4 },
{ -29219, 10, -4 },
{ 11867, 10, -4 },
{ 1756, 10, -3 },
{ 24293, 10, -4 },
{ 31931, 10, -4 },
{ 3774, 10, -3 },
{ 41604, 10, -4 },
{ 42139, 10, -4 },
{ 39335, 10, -4 },
{ 34196, 10, -4 },
{ 26824, 10, -4 },
{ -17944, 10, -4 },
{ -34872, 10, -4 },
{ -27344, 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,
16,
17,
17,
19,
21,
22,
23
},
aid2 {
18,
21,
15,
18,
19,
23,
15,
16,
17,
18,
19,
21,
22,
24,
24
}
}
}
}
}
},
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 { 568, 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 '00000371C07B31804000000000000000000000000001200000002C40
0000060000005801F800001F04100800000C0C81DE1000C1D2C81208AC032572540083D0A06128
38009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000
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 "16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyc
lo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-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 "16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyc
lo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-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 "16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyc
lo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentae
n-14-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 "16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyc
lo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-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 "16-oxidanyl-10-(trifluoromethyl)-18-thia-2,13-diazatetracy
clo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-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 "16-hydroxy-10-(trifluoromethyl)-18-thia-2,13-diazatetracyc
lo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),15-pentaen-14-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/C16H13F3N2O2S/c17-16(18,19)12-7-4-2-1-3-5-8(7)20-
15-11(12)13-14(24-15)9(22)6-10(23)21-13/h6H,1-5H2,(H2,21,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZNURTZHVVDOQTA-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 { 37, 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 "354.06498332"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H13F3N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=C(CC1)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 "C1CCC2=C(CC1)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 "354.06498332"
}
},
count {
heavy-atom 24,
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
}
}
}