PC-Compounds ::= {
{
id {
id cid 49795834
},
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,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
element {
s,
f,
f,
f,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
19,
21,
34,
34,
34,
16,
17,
13,
42,
14,
43,
15,
44,
18,
45,
26,
19,
20,
26,
27,
49,
14,
15,
35,
16,
36,
17,
37,
18,
38,
19,
39,
40,
41,
21,
22,
23,
24,
46,
25,
47,
25,
26,
48,
28,
50,
51,
29,
30,
31,
52,
32,
53,
33,
34,
33,
55,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 14,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 16,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 17,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 14,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 19,
bottom 15,
below 39,
parity counterclockwise,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 100084, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 12092, 10, -3 },
{ 13592, 10, -3 },
{ 14592, 10, -3 },
{ 11592, 10, -3 },
{ 13092, 10, -3 },
{ 64641, 10, -4 },
{ 100084, 10, -4 },
{ 55981, 10, -4 },
{ 13092, 10, -3 },
{ 13592, 10, -3 },
{ 12092, 10, -3 },
{ 13092, 10, -3 },
{ 11592, 10, -3 },
{ 13592, 10, -3 },
{ 10592, 10, -3 },
{ 90622, 10, -4 },
{ 90622, 10, -4 },
{ 81962, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 12782, 10, -3 },
{ 13902, 10, -3 },
{ 11472, 10, -3 },
{ 12782, 10, -3 },
{ 11167, 10, -3 },
{ 14067, 10, -3 },
{ 14067, 10, -3 },
{ 14212, 10, -3 },
{ 14902, 10, -3 },
{ 11902, 10, -3 },
{ 13402, 10, -3 },
{ 81962, 10, -4 },
{ 81962, 10, -4 },
{ 67932, 10, -4 },
{ 55981, 10, -4 },
{ 51306, 10, -4 },
{ 43335, 10, -4 },
{ 4403, 10, -3 },
{ 3, 10, 0 },
{ 1597, 10, -3 },
{ 1597, 10, -3 }
},
y {
{ -3717, 10, -4 },
{ -2567, 10, -3 },
{ -1567, 10, -3 },
{ -1567, 10, -3 },
{ -433, 10, -3 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ 21651, 10, -4 },
{ -21651, 10, -4 },
{ 2433, 10, -3 },
{ 12377, 10, -4 },
{ 933, 10, -3 },
{ 1299, 10, -3 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ 1433, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ -567, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ -1567, 10, -3 },
{ 1836, 10, -3 },
{ 9699, 10, -4 },
{ 1299, 10, -3 },
{ -9699, 10, -4 },
{ -3031, 10, -4 },
{ -16976, 10, -4 },
{ -9005, 10, -4 },
{ 21651, 10, -4 },
{ -1039, 10, -4 },
{ 2702, 10, -3 },
{ -2702, 10, -3 },
{ 2053, 10, -3 },
{ -1187, 10, -3 },
{ -377, 10, -3 },
{ 313, 10, -3 },
{ 1908, 10, -3 },
{ 1908, 10, -3 },
{ -377, 10, -3 },
{ 2053, 10, -3 },
{ -377, 10, -3 },
{ 1243, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
11,
11,
13,
14,
15,
16,
17,
20,
20,
21,
22,
23,
24,
28,
28,
29,
30,
31,
32
},
aid2 {
19,
21,
19,
20,
6,
7,
8,
18,
39,
21,
22,
23,
24,
25,
25,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 719, 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 11
},
{
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 5
},
{
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 5
},
{
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 '00000371E07B39804000000000000000000000000001600000003460
8000000000005801F400001F04100800000C1CE1DE1630C1B2C81608AC032572540483F0A0650A
384898BD3864D80B30B2E09591876108678600FBC987FCF8668E10000240000001002000048000
000200000000000000'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 "N-[[3-(trifluoromethyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-1,3-benzothiazole-5-ca
rboxamide"
},
{
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 "N-[[3-(trifluoromethyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1,3-benzothiazole-5-carboxamide"
},
{
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 "N-[[3-(trifluoromethyl)phenyl]methyl]-2-[(2R
,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)ox
an-2-yl]-1,3-benzothiazole-5-carboxamide"
},
{
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 "N-[[3-(trifluoromethyl)phenyl]methyl]-2-[(2R,3R,4S,5R,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide"
},
{
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 "2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-5-carboxami
de"
},
{
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 "N-[3-(trifluoromethyl)benzyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-tr
ihydroxy-6-methylol-tetrahydropyran-2-yl]-1,3-benzothiazole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H21F3N2O6S/c23-22(24,25)12-3-1-2-10(6-12)8-26-
20(32)11-4-5-15-13(7-11)27-21(34-15)19-18(31)17(30)16(29)14(9-28)33-19/h1-7,14
,16-19,28-31H,8-9H2,(H,26,32)/t14-,16+,17+,18-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UHWCKAOBAFJDMY-QFACEVIFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "498.10724205"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H21F3N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)C(F)(F)F)CNC(=O)C2=CC3=C(C=C2)SC(=N3)C4C(C(C
(C(O4)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)C(F)(F)F)CNC(=O)C2=CC3=C(C=C2)SC(=N3)[C@H]4[
C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)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 { 16, 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 "498.10724205"
}
},
count {
heavy-atom 34,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}