PC-Compounds ::= {
{
id {
id cid 53347917
},
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
},
element {
cl,
s,
s,
f,
f,
f,
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,
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,
2,
2,
2,
2,
3,
3,
4,
5,
6,
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,
23,
24,
24,
26,
26,
27,
27,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
37,
37,
37,
38
},
aid2 {
28,
7,
8,
13,
22,
25,
30,
38,
38,
38,
21,
36,
37,
39,
62,
39,
16,
19,
21,
25,
49,
25,
29,
17,
21,
40,
18,
41,
42,
20,
43,
44,
20,
45,
46,
47,
48,
23,
24,
26,
50,
27,
51,
28,
52,
28,
53,
30,
31,
54,
32,
33,
34,
55,
35,
56,
36,
57,
36,
58,
59,
60,
61,
39
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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 40,
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
},
conformers {
{
x {
{ 77848, 10, -4 },
{ 77848, 10, -4 },
{ 34072, 10, -4 },
{ 30632, 10, -4 },
{ 34292, 10, -4 },
{ 44292, 10, -4 },
{ 87848, 10, -4 },
{ 67848, 10, -4 },
{ 60528, 10, -4 },
{ 16111, 10, -4 },
{ 56613, 10, -4 },
{ 47953, 10, -4 },
{ 77848, 10, -4 },
{ 51868, 10, -4 },
{ 42162, 10, -4 },
{ 69188, 10, -4 },
{ 69188, 10, -4 },
{ 77848, 10, -4 },
{ 86509, 10, -4 },
{ 86509, 10, -4 },
{ 60528, 10, -4 },
{ 77848, 10, -4 },
{ 86509, 10, -4 },
{ 69188, 10, -4 },
{ 43208, 10, -4 },
{ 86509, 10, -4 },
{ 69188, 10, -4 },
{ 77848, 10, -4 },
{ 32381, 10, -4 },
{ 27381, 10, -4 },
{ 28313, 10, -4 },
{ 34191, 10, -4 },
{ 18368, 10, -4 },
{ 30124, 10, -4 },
{ 14301, 10, -4 },
{ 20179, 10, -4 },
{ 6166, 10, -4 },
{ 39292, 10, -4 },
{ 47953, 10, -4 },
{ 69188, 10, -4 },
{ 67068, 10, -4 },
{ 63082, 10, -4 },
{ 81834, 10, -4 },
{ 73863, 10, -4 },
{ 88629, 10, -4 },
{ 92615, 10, -4 },
{ 92615, 10, -4 },
{ 88629, 10, -4 },
{ 51868, 10, -4 },
{ 91878, 10, -4 },
{ 63819, 10, -4 },
{ 91878, 10, -4 },
{ 63819, 10, -4 },
{ 21215, 10, -4 },
{ 40357, 10, -4 },
{ 14724, 10, -4 },
{ 33768, 10, -4 },
{ 8135, 10, -4 },
{ 5518, 10, -4 },
{ 0, 10, 0 },
{ 6814, 10, -4 },
{ 61982, 10, -4 }
},
y {
{ 5777, 10, -4 },
{ 45778, 10, -4 },
{ 59845, 10, -4 },
{ 104187, 10, -4 },
{ 117847, 10, -4 },
{ 100527, 10, -4 },
{ 45778, 10, -4 },
{ 45778, 10, -4 },
{ 45778, 10, -4 },
{ 7211, 10, -4 },
{ 109187, 10, -4 },
{ 124187, 10, -4 },
{ 55778, 10, -4 },
{ 60778, 10, -4 },
{ 45832, 10, -4 },
{ 60778, 10, -4 },
{ 70778, 10, -4 },
{ 75778, 10, -4 },
{ 60778, 10, -4 },
{ 70778, 10, -4 },
{ 55778, 10, -4 },
{ 35778, 10, -4 },
{ 30778, 10, -4 },
{ 30778, 10, -4 },
{ 55778, 10, -4 },
{ 20778, 10, -4 },
{ 20778, 10, -4 },
{ 15778, 10, -4 },
{ 43753, 10, -4 },
{ 52413, 10, -4 },
{ 34618, 10, -4 },
{ 26528, 10, -4 },
{ 33572, 10, -4 },
{ 17392, 10, -4 },
{ 24437, 10, -4 },
{ 16347, 10, -4 },
{ 6166, 10, -4 },
{ 109187, 10, -4 },
{ 114187, 10, -4 },
{ 54578, 10, -4 },
{ 76604, 10, -4 },
{ 69701, 10, -4 },
{ 80527, 10, -4 },
{ 80527, 10, -4 },
{ 54951, 10, -4 },
{ 61854, 10, -4 },
{ 69701, 10, -4 },
{ 76604, 10, -4 },
{ 66978, 10, -4 },
{ 33878, 10, -4 },
{ 33878, 10, -4 },
{ 17678, 10, -4 },
{ 17678, 10, -4 },
{ 53062, 10, -4 },
{ 27176, 10, -4 },
{ 38588, 10, -4 },
{ 12376, 10, -4 },
{ 23789, 10, -4 },
{ 12332, 10, -4 },
{ 5518, 10, -4 },
{ 0, 10, 0 },
{ 112287, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
15,
15,
16,
22,
22,
23,
24,
26,
27,
29,
31,
31,
32,
33,
34,
35
},
aid2 {
25,
30,
25,
29,
21,
23,
24,
26,
27,
28,
28,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 817, 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 12
},
{
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 6
},
{
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 '00000371E07B39806400000000000000000000000001600000003C60
8000000000000001D000001F06104800000C2EC5DE36B39F92C8160AAC0325F27C70C2F8B9612F
3909883DBE2E988C66B2A5BB3B9430286CD11388A82798D8830E20020000000000004004000000
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-chlorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thia
zol-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-(4-chlorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-2-t
hiazolyl]-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-(4-chlorophenyl)sulfonyl-N-[4-(4-meth
oxyphenyl)-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-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thia
zol-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/C22H22ClN3O4S2.C2HF3O2/c1-30-17-9-5-15(6-10-17)19
-14-31-22(24-19)25-21(27)20-4-2-3-13-26(20)32(28,29)18-11-7-16(23)8-12-18;3-2(
4,5)1(6)7/h5-12,14,20H,2-4,13H2,1H3,(H,24,25,27);(H,6,7)/t20-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MOCAYMWMQBZDDH-VEIFNGETSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.0668900"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H23ClF3N3O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.0"
},
{
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=C(C
=C4)Cl.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
=C(C=C4)Cl.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 { 163, 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 "605.0668900"
}
},
count {
heavy-atom 39,
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
}
}
}