PC-Compounds ::= {
{
id {
id cid 53488278
},
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
},
element {
s,
f,
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,
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,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
27,
27,
27
},
aid2 {
3,
4,
6,
14,
26,
13,
8,
11,
13,
17,
37,
9,
13,
28,
10,
29,
30,
12,
31,
32,
12,
33,
34,
35,
36,
15,
16,
18,
38,
19,
39,
21,
22,
20,
40,
20,
41,
24,
23,
42,
25,
43,
26,
27,
44,
45,
46,
26,
47,
48,
49,
50
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 13,
bottom 9,
below 28,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 90622, 10, -4 },
{ 70622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 54641, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 },
{ 3732, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 5, 10, -1 },
{ 0, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ -35, 10, -1 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 35826, 10, -4 },
{ 28923, 10, -4 },
{ 3975, 10, -3 },
{ 3975, 10, -3 },
{ 14174, 10, -4 },
{ 21077, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 262, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 262, 10, -2 },
{ 19, 10, -2 },
{ -35, 10, -1 },
{ -412, 10, -2 },
{ -35, 10, -1 },
{ -62, 10, -2 },
{ 25369, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
14,
14,
15,
16,
17,
17,
18,
19,
21,
22,
23,
25
},
aid2 {
13,
15,
16,
18,
19,
21,
22,
20,
20,
23,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 613, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B31004000000000000000000000000000000000003C60
80000000000000014000001F04104000000C28C1D80C32C182C00002880225525070C200102102
00088819886488086032C091B1942008609400C8C8071888000E10000040000000002000008000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-fluoro-3-methyl-phenyl)-1-(p-tolylsulfonyl)piper
idine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfony
l-2-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-fluoro-3-methylphenyl)-1-(4-methyl
phenyl)sulfonylpiperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfony
lpiperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-fluoranyl-3-methyl-phenyl)-1-(4-methylphenyl)sul
fonyl-piperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-N-(4-fluoro-3-methyl-phenyl)-1-tosyl-pipecolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H23FN2O3S/c1-14-6-9-17(10-7-14)27(25,26)23-12-
4-3-5-19(23)20(24)22-16-8-11-18(21)15(2)13-16/h6-11,13,19H,3-5,12H2,1-2H3,(H,2
2,24)/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UMHVRKRHBUSFRN-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 37, 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 "390.14134194"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H23FN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=CC(=C(C=C3)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=CC(=C(C=C3)F)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 749, 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 "390.14134194"
}
},
count {
heavy-atom 27,
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
}
}
}