PC-Compounds ::= {
{
id {
id cid 56947225
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
s,
s,
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
39,
39,
40,
40,
41,
41,
42,
42
},
aid2 {
9,
10,
14,
23,
28,
32,
44,
44,
44,
45,
45,
45,
22,
38,
44,
43,
45,
17,
20,
22,
28,
55,
28,
31,
18,
22,
46,
19,
47,
48,
21,
49,
50,
21,
51,
52,
53,
54,
24,
25,
26,
56,
27,
57,
29,
58,
29,
59,
30,
33,
34,
32,
35,
60,
36,
61,
37,
62,
39,
40,
38,
63,
38,
64,
41,
65,
42,
66,
43,
67,
43,
68
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 14,
top 22,
bottom 18,
below 46,
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 123451, 10, -4 },
{ 87765, 10, -4 },
{ 140772, 10, -4 },
{ 127112, 10, -4 },
{ 137112, 10, -4 },
{ 25068, 10, -4 },
{ 2, 10, 0 },
{ 38271, 10, -4 },
{ 133451, 10, -4 },
{ 113451, 10, -4 },
{ 106131, 10, -4 },
{ 123451, 10, -4 },
{ 33203, 10, -4 },
{ 123451, 10, -4 },
{ 97471, 10, -4 },
{ 79675, 10, -4 },
{ 114791, 10, -4 },
{ 114791, 10, -4 },
{ 123451, 10, -4 },
{ 132112, 10, -4 },
{ 132112, 10, -4 },
{ 106131, 10, -4 },
{ 123451, 10, -4 },
{ 114791, 10, -4 },
{ 132112, 10, -4 },
{ 114791, 10, -4 },
{ 132112, 10, -4 },
{ 8881, 10, -3 },
{ 123451, 10, -4 },
{ 123451, 10, -4 },
{ 72984, 10, -4 },
{ 77984, 10, -4 },
{ 114791, 10, -4 },
{ 132112, 10, -4 },
{ 63038, 10, -4 },
{ 114791, 10, -4 },
{ 132112, 10, -4 },
{ 123451, 10, -4 },
{ 58971, 10, -4 },
{ 57161, 10, -4 },
{ 49026, 10, -4 },
{ 47215, 10, -4 },
{ 43148, 10, -4 },
{ 132112, 10, -4 },
{ 29136, 10, -4 },
{ 114791, 10, -4 },
{ 112671, 10, -4 },
{ 108685, 10, -4 },
{ 127437, 10, -4 },
{ 119466, 10, -4 },
{ 134232, 10, -4 },
{ 138218, 10, -4 },
{ 138218, 10, -4 },
{ 134232, 10, -4 },
{ 97471, 10, -4 },
{ 109422, 10, -4 },
{ 137481, 10, -4 },
{ 109422, 10, -4 },
{ 137481, 10, -4 },
{ 75462, 10, -4 },
{ 109422, 10, -4 },
{ 137481, 10, -4 },
{ 109422, 10, -4 },
{ 137481, 10, -4 },
{ 62615, 10, -4 },
{ 59682, 10, -4 },
{ 46504, 10, -4 },
{ 43571, 10, -4 }
},
y {
{ 2683, 10, -3 },
{ 26885, 10, -4 },
{ -5317, 10, -3 },
{ -5683, 10, -3 },
{ -3951, 10, -3 },
{ 55918, 10, -4 },
{ 42715, 10, -4 },
{ 5085, 10, -3 },
{ 2683, 10, -3 },
{ 2683, 10, -3 },
{ 2683, 10, -3 },
{ -4317, 10, -3 },
{ 37647, 10, -4 },
{ 3683, 10, -3 },
{ 4183, 10, -3 },
{ 40898, 10, -4 },
{ 4183, 10, -3 },
{ 5183, 10, -3 },
{ 5683, 10, -3 },
{ 4183, 10, -3 },
{ 5183, 10, -3 },
{ 3683, 10, -3 },
{ 1683, 10, -3 },
{ 1183, 10, -3 },
{ 1183, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ 3683, 10, -3 },
{ -317, 10, -3 },
{ -1317, 10, -3 },
{ 33466, 10, -4 },
{ 24806, 10, -4 },
{ -1817, 10, -3 },
{ -1817, 10, -3 },
{ 34511, 10, -4 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -3317, 10, -3 },
{ 43647, 10, -4 },
{ 26421, 10, -4 },
{ 44692, 10, -4 },
{ 27466, 10, -4 },
{ 36602, 10, -4 },
{ -4817, 10, -3 },
{ 46783, 10, -4 },
{ 3563, 10, -3 },
{ 57656, 10, -4 },
{ 50754, 10, -4 },
{ 6158, 10, -3 },
{ 6158, 10, -3 },
{ 36004, 10, -4 },
{ 42907, 10, -4 },
{ 50754, 10, -4 },
{ 57656, 10, -4 },
{ 4803, 10, -3 },
{ 1493, 10, -3 },
{ 1493, 10, -3 },
{ -127, 10, -3 },
{ -127, 10, -3 },
{ 19142, 10, -4 },
{ -1507, 10, -3 },
{ -1507, 10, -3 },
{ -3127, 10, -3 },
{ -3127, 10, -3 },
{ 48663, 10, -4 },
{ 20757, 10, -4 },
{ 50356, 10, -4 },
{ 2245, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
16,
16,
17,
23,
23,
24,
25,
26,
27,
30,
30,
31,
33,
34,
35,
35,
36,
37,
39,
40,
41,
42
},
aid2 {
28,
32,
28,
31,
22,
24,
25,
26,
27,
29,
29,
33,
34,
32,
36,
37,
39,
40,
38,
38,
41,
42,
43,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 108, 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 14
},
{
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 1
},
{
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 8
},
{
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 '00000371E07B39C06000000000000000000000000001600000003C60
C100000000000001D400001F04104000000C2CC5DE14B19792C8140AAC0325727470C2F8B9612A
3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8F30EB0000000000000006000000000
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 "(2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-N-[4
-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]piperidine-2-carboxamide"
},
{
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 "(2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-N-[4
-[4-(trifluoromethoxy)phenyl]-2-thiazolyl]-2-piperidinecarboxamide"
},
{
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 "(2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfon
yl-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carb
oxamide"
},
{
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 "(2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-N-[4
-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-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 "(2R)-1-[4-[4-(trifluoromethyloxy)phenyl]phenyl]sulfonyl-N-
[4-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-2-yl]piperidine-2-carboxamide"
},
{
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 "(2R)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonyl-N-[4
-[4-(trifluoromethoxy)phenyl]thiazol-2-yl]pipecolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H23F6N3O5S2/c30-28(31,32)42-21-10-4-18(5-11-21
)19-8-14-23(15-9-19)45(40,41)38-16-2-1-3-25(38)26(39)37-27-36-24(17-44-27)20-6
-12-22(13-7-20)43-29(33,34)35/h4-15,17,25H,1-3,16H2,(H,36,37,39)/t25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RAAAKQSNBOWGST-RUZDIDTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 79, 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 "671.09833216"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H23F6N3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "671.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(C(C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC(F)(F)F)S(=O)(=
O)C4=CC=C(C=C4)C5=CC=C(C=C5)OC(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 "C1CCN([C@H](C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC(F)(F)F)S(=
O)(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)OC(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 { 134, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "671.09833216"
}
},
count {
heavy-atom 45,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}