PC-Compounds ::= {
{
id {
id cid 53347890
},
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
},
element {
s,
s,
f,
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,
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,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
4,
5,
8,
17,
20,
25,
21,
16,
31,
32,
11,
14,
16,
20,
42,
20,
24,
12,
16,
33,
13,
34,
35,
15,
36,
37,
15,
38,
39,
40,
41,
18,
19,
21,
43,
22,
44,
23,
23,
45,
46,
25,
26,
47,
27,
28,
29,
48,
30,
49,
31,
50,
31,
51,
52,
53,
54
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 16,
bottom 12,
below 33,
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
},
conformers {
{
x {
{ 116127, 10, -4 },
{ 8044, 10, -3 },
{ 98806, 10, -4 },
{ 126127, 10, -4 },
{ 106127, 10, -4 },
{ 98806, 10, -4 },
{ 25878, 10, -4 },
{ 116127, 10, -4 },
{ 90146, 10, -4 },
{ 7235, 10, -3 },
{ 107466, 10, -4 },
{ 107466, 10, -4 },
{ 116127, 10, -4 },
{ 124787, 10, -4 },
{ 124787, 10, -4 },
{ 98806, 10, -4 },
{ 116127, 10, -4 },
{ 107466, 10, -4 },
{ 124787, 10, -4 },
{ 81486, 10, -4 },
{ 107466, 10, -4 },
{ 124787, 10, -4 },
{ 116127, 10, -4 },
{ 65659, 10, -4 },
{ 70659, 10, -4 },
{ 55714, 10, -4 },
{ 49836, 10, -4 },
{ 51646, 10, -4 },
{ 3989, 10, -3 },
{ 41701, 10, -4 },
{ 35823, 10, -4 },
{ 2, 10, 0 },
{ 107466, 10, -4 },
{ 105346, 10, -4 },
{ 10136, 10, -3 },
{ 120112, 10, -4 },
{ 112141, 10, -4 },
{ 126907, 10, -4 },
{ 130893, 10, -4 },
{ 130893, 10, -4 },
{ 126907, 10, -4 },
{ 90146, 10, -4 },
{ 102097, 10, -4 },
{ 130156, 10, -4 },
{ 130156, 10, -4 },
{ 116127, 10, -4 },
{ 68137, 10, -4 },
{ 52357, 10, -4 },
{ 5529, 10, -3 },
{ 36246, 10, -4 },
{ 39179, 10, -4 },
{ 14984, 10, -4 },
{ 16356, 10, -4 },
{ 25016, 10, -4 }
},
y {
{ -0, 10, 0 },
{ 55, 10, -4 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ 10817, 10, -4 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 14067, 10, -4 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ 6636, 10, -4 },
{ -2024, 10, -4 },
{ 7681, 10, -4 },
{ -409, 10, -4 },
{ 16817, 10, -4 },
{ 636, 10, -4 },
{ 17862, 10, -4 },
{ 9772, 10, -4 },
{ 2727, 10, -4 },
{ 88, 10, -2 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ 23923, 10, -4 },
{ 30826, 10, -4 },
{ 212, 10, -2 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ -281, 10, -2 },
{ -362, 10, -2 },
{ -7688, 10, -4 },
{ -6073, 10, -4 },
{ 21833, 10, -4 },
{ -438, 10, -3 },
{ 23526, 10, -4 },
{ 6371, 10, -4 },
{ -2289, 10, -4 },
{ -917, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
10,
10,
11,
17,
17,
18,
19,
21,
22,
24,
26,
26,
27,
28,
29,
30
},
aid2 {
20,
25,
20,
24,
16,
18,
19,
21,
22,
23,
23,
25,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 742, 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 8
},
{
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 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 '00000371E07B39006000000000000000000000000001600000003C60
8000000000000001D000001F04104000000C2CC5DE0EB39792C8140AAC0325727470C2F8B9612A
3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000000004000000000
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-(3-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thia
zol-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-(3-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-2-t
hiazolyl]-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-(3-fluorophenyl)sulfonyl-N-[4-(4-meth
oxyphenyl)-1,3-thiazol-2-yl]piperidine-2-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 "(2R)-1-(3-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-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-(3-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-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-(3-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thia
zol-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/C22H22FN3O4S2/c1-30-17-10-8-15(9-11-17)19-14-31-2
2(24-19)25-21(27)20-7-2-3-12-26(20)32(28,29)18-6-4-5-16(23)13-18/h4-6,8-11,13-
14,20H,2-3,7,12H2,1H3,(H,24,25,27)/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 "LGOFGFAWDWWMFQ-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.10357670"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22FN3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.6"
},
{
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(
=C4)F"
},
{
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(=C4)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 { 125, 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 "475.10357670"
}
},
count {
heavy-atom 32,
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
}
}
}