PC-Compounds ::= {
{
id {
id cid 53347923
},
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
},
element {
s,
s,
f,
f,
f,
o,
o,
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,
h,
h,
h,
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,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
22,
22,
23,
24,
24,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
38,
38,
38,
39
},
aid2 {
6,
7,
13,
22,
25,
30,
39,
39,
39,
21,
23,
31,
37,
38,
40,
66,
40,
16,
19,
21,
25,
50,
25,
29,
17,
21,
41,
18,
42,
43,
20,
44,
45,
20,
46,
47,
48,
49,
23,
24,
26,
27,
51,
28,
52,
28,
53,
54,
30,
32,
55,
56,
57,
58,
33,
34,
35,
59,
36,
60,
37,
61,
37,
62,
63,
64,
65,
40
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 13,
top 21,
bottom 17,
below 41,
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
},
conformers {
{
x {
{ 9998, 10, -3 },
{ 64294, 10, -4 },
{ 55358, 10, -4 },
{ 41698, 10, -4 },
{ 45358, 10, -4 },
{ 10998, 10, -3 },
{ 8998, 10, -3 },
{ 8266, 10, -3 },
{ 8266, 10, -3 },
{ 9731, 10, -4 },
{ 67679, 10, -4 },
{ 59018, 10, -4 },
{ 9998, 10, -3 },
{ 73999, 10, -4 },
{ 56204, 10, -4 },
{ 9132, 10, -3 },
{ 9132, 10, -3 },
{ 9998, 10, -3 },
{ 10864, 10, -3 },
{ 10864, 10, -3 },
{ 8266, 10, -3 },
{ 9998, 10, -3 },
{ 9132, 10, -3 },
{ 10864, 10, -3 },
{ 65339, 10, -4 },
{ 9132, 10, -3 },
{ 10864, 10, -3 },
{ 9998, 10, -3 },
{ 49512, 10, -4 },
{ 54512, 10, -4 },
{ 73999, 10, -4 },
{ 39567, 10, -4 },
{ 33689, 10, -4 },
{ 355, 10, -2 },
{ 23744, 10, -4 },
{ 25554, 10, -4 },
{ 19677, 10, -4 },
{ 5664, 10, -4 },
{ 50358, 10, -4 },
{ 59018, 10, -4 },
{ 9132, 10, -3 },
{ 89199, 10, -4 },
{ 85214, 10, -4 },
{ 103965, 10, -4 },
{ 95995, 10, -4 },
{ 110761, 10, -4 },
{ 114746, 10, -4 },
{ 114746, 10, -4 },
{ 110761, 10, -4 },
{ 73999, 10, -4 },
{ 11401, 10, -3 },
{ 8595, 10, -3 },
{ 11401, 10, -3 },
{ 9998, 10, -3 },
{ 5199, 10, -3 },
{ 70899, 10, -4 },
{ 6863, 10, -3 },
{ 77099, 10, -4 },
{ 36211, 10, -4 },
{ 39144, 10, -4 },
{ 201, 10, -2 },
{ 23033, 10, -4 },
{ 11328, 10, -4 },
{ 3142, 10, -4 },
{ 0, 10, 0 },
{ 73048, 10, -4 }
},
y {
{ 362, 10, -2 },
{ 36255, 10, -4 },
{ 9095, 10, -3 },
{ 9461, 10, -3 },
{ 10827, 10, -3 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 47017, 10, -4 },
{ 9961, 10, -3 },
{ 11461, 10, -3 },
{ 462, 10, -2 },
{ 512, 10, -2 },
{ 50267, 10, -4 },
{ 512, 10, -2 },
{ 612, 10, -2 },
{ 662, 10, -2 },
{ 512, 10, -2 },
{ 612, 10, -2 },
{ 462, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 462, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 42836, 10, -4 },
{ 34176, 10, -4 },
{ 212, 10, -2 },
{ 43881, 10, -4 },
{ 35791, 10, -4 },
{ 53017, 10, -4 },
{ 36836, 10, -4 },
{ 54062, 10, -4 },
{ 45972, 10, -4 },
{ 56152, 10, -4 },
{ 9961, 10, -3 },
{ 10461, 10, -3 },
{ 45, 10, -1 },
{ 67026, 10, -4 },
{ 60123, 10, -4 },
{ 7095, 10, -3 },
{ 7095, 10, -3 },
{ 45374, 10, -4 },
{ 52277, 10, -4 },
{ 60123, 10, -4 },
{ 67026, 10, -4 },
{ 574, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 28512, 10, -4 },
{ 26569, 10, -4 },
{ 181, 10, -2 },
{ 15831, 10, -4 },
{ 30127, 10, -4 },
{ 58033, 10, -4 },
{ 3182, 10, -3 },
{ 59726, 10, -4 },
{ 58674, 10, -4 },
{ 61816, 10, -4 },
{ 53631, 10, -4 },
{ 10271, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
15,
15,
16,
22,
22,
23,
24,
26,
27,
29,
32,
32,
33,
34,
35,
36
},
aid2 {
25,
30,
25,
29,
21,
23,
24,
26,
27,
28,
28,
30,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 837, 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 13
},
{
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 7
},
{
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 '00000371E07B39806000000000000000000000000001600000003C60
8000000000000001D000001F04104800000C2CC5DE16B39F92C8160AAC0325F27C70C2F8B9612A
3909883FBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000020004000000000
004000000000000000'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-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)thi
azol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid"
},
{
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-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)-2-
thiazolyl]-2-piperidinecarboxamide;2,2,2-trifluoroacetic acid"
},
{
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-(2-methoxyphenyl)sulfonyl-N-[4-(4-met
hoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic
acid"
},
{
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-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,
3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid"
},
{
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-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,
3-thiazol-2-yl]piperidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
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-(2-methoxyphenyl)sulfonyl-N-[4-(4-methoxyphenyl)thi
azol-2-yl]pipecolinamide;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H25N3O5S2.C2HF3O2/c1-30-17-12-10-16(11-13-17)1
8-15-32-23(24-18)25-22(27)19-7-5-6-14-26(19)33(28,29)21-9-4-3-8-20(21)31-2;3-2
(4,5)1(6)7/h3-4,8-13,15,19H,5-7,14H2,1-2H3,(H,24,25,27);(H,6,7)/t19-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VLKODACJAMAJGL-FSRHSHDFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.11642701"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H26F3N3O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=
C4OC.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC
=CC=C4OC.C(=O)(C(F)(F)F)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 { 172, 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 "601.11642701"
}
},
count {
heavy-atom 40,
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 2,
tautomers -1
}
}
}