PC-Compounds ::= {
{
id {
id cid 2313551
},
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,
f,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28
},
aid2 {
5,
6,
8,
16,
29,
29,
29,
15,
10,
13,
15,
19,
39,
11,
15,
30,
12,
31,
32,
14,
33,
34,
14,
35,
36,
37,
38,
17,
18,
20,
40,
21,
41,
23,
24,
22,
42,
22,
43,
26,
25,
44,
27,
45,
28,
29,
46,
47,
48,
28,
49,
50
},
order {
double,
double,
single,
single,
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,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 15,
below 30,
parity clockwise,
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 {
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 99282, 10, -4 },
{ 79282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 63301, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 1134, 10, -3 },
{ 2866, 10, -3 },
{ 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 },
{ 19, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
16,
16,
17,
18,
19,
19,
20,
21,
23,
24,
25,
27
},
aid2 {
15,
17,
18,
20,
21,
23,
24,
22,
22,
25,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 669, 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 7
},
{
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 '00000371E07B31804000000000000000000000000000000000003C60
80000000000000014000001F04104000000C28C1D81432C182C00002880225525070C200102102
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 "(2S)-1-(p-tolylsulfonyl)-N-[3-(trifluoromethyl)phenyl]pipe
ridine-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 "(2S)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phen
yl]-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 "(2S)-1-(4-methylphenyl)sulfonyl-N-[3-(triflu
oromethyl)phenyl]piperidine-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 "(2S)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phen
yl]piperidine-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 "(2S)-1-(4-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phen
yl]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 "(2S)-1-tosyl-N-[3-(trifluoromethyl)phenyl]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/C20H21F3N2O3S/c1-14-8-10-17(11-9-14)29(27,28)25-1
2-3-2-7-18(25)19(26)24-16-6-4-5-15(13-16)20(21,22)23/h4-6,8-11,13,18H,2-3,7,12
H2,1H3,(H,24,26)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CGZFHPSPVVPHKF-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 41, 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 "426.12249820"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H21F3N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "426.5"
},
{
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=CC(=C3)C(F)(F)F"
},
{
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=CC(=C3)C(F)
(F)F"
},
{
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 "426.12249820"
}
},
count {
heavy-atom 29,
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
}
}
}