PC-Compounds ::= {
{
id {
id cid 42065143
},
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
},
element {
s,
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,
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,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
2,
3,
5,
14,
15,
8,
11,
15,
18,
38,
22,
25,
9,
13,
27,
10,
28,
29,
12,
30,
31,
12,
32,
33,
34,
35,
15,
36,
37,
16,
17,
19,
39,
20,
40,
22,
41,
42,
21,
43,
21,
44,
45,
23,
24,
46,
26,
47,
26,
48,
49
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 13,
bottom 9,
below 27,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 99282, 10, -4 },
{ 79282, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 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 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 54641, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -0, 10, 0 },
{ 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 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -0, 10, 0 },
{ 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 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 38, 10, -2 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ -362, 10, -2 },
{ 212, 10, -2 },
{ 131, 10, -2 },
{ -112, 10, -2 },
{ -31, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
14,
14,
16,
17,
19,
20,
22,
23,
24,
25
},
aid2 {
22,
25,
13,
16,
17,
19,
20,
21,
21,
23,
24,
26,
26
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 555, 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 6
},
{
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 '00000371E07B30004000000000000000000000000000000000003C58
8000000000000001C000001E04104000000828C1D6043C8192C81002A80135775470C280303102
2008D8B93864980860FAC0D191942008609600C8C8071888008000000000000000000000000000
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 "2-[(2R)-1-(benzenesulfonyl)-2-piperidyl]-N-(2-pyridylmethy
l)acetamide"
},
{
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 "2-[(2R)-1-(benzenesulfonyl)-2-piperidinyl]-N-(2-pyridinylm
ethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N
-(pyridin-2-ylmethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-(pyridin-2-yl
methyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R)-1-(phenylsulfonyl)piperidin-2-yl]-N-(pyridin-2-ylm
ethyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R)-1-besyl-2-piperidyl]-N-(2-pyridylmethyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H23N3O3S/c23-19(21-15-16-8-4-6-12-20-16)14-17-
9-5-7-13-22(17)26(24,25)18-10-2-1-3-11-18/h1-4,6,8,10-12,17H,5,7,9,13-15H2,(H,
21,23)/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BTBFJZFWVCPAHC-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 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 "373.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCN(C(C1)CC(=O)NCC2=CC=CC=N2)S(=O)(=O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCN([C@H](C1)CC(=O)NCC2=CC=CC=N2)S(=O)(=O)C3=CC=CC=C3"
},
{
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 { 878, 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 "373.14601278"
}
},
count {
heavy-atom 26,
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
}
}
}