PC-Compounds ::= {
{
id {
id cid 5312148
},
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
},
element {
s,
o,
o,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
2,
3,
5,
17,
9,
10,
11,
13,
16,
7,
8,
14,
24,
9,
25,
26,
10,
27,
28,
29,
30,
31,
32,
12,
33,
34,
13,
35,
36,
15,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
18,
19,
20,
47,
21,
48,
22,
23,
22,
49,
50,
51,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 5,
top 12,
bottom 15,
below 37,
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,
51,
52,
53
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 45981, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 431, 10, -2 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ -112, 10, -2 },
{ 5, 10, 0 },
{ 562, 10, -2 },
{ 5, 10, 0 },
{ -15369, 10, -4 },
{ -131, 10, -2 },
{ -4631, 10, -4 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ -319, 10, -2 },
{ -319, 10, -2 },
{ -481, 10, -2 },
{ -562, 10, -2 },
{ -44631, 10, -4 },
{ -531, 10, -2 },
{ -55369, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
17,
17,
18,
19,
20,
21
},
aid2 {
5,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 452, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000000000000000000003C40
00000000000000010000001C04004000000D28C158043201830000028002204200704200102000
0008881808008808202280D1108420002080008888071080000E00000080000000000000010000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,3-dimethyl-N-[(1R)-1-methyl-3-(4-methyl-1-piperidyl)prop
yl]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,3-dimethyl-N-[(2R)-4-(4-methyl-1-piperidinyl)butan-2-yl]
benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,3-dimethyl-N-[(2R)-4-(4-methylpiper
idin-1-yl)butan-2-yl]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,3-dimethyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]
benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,3-dimethyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]
benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,3-dimethyl-N-[(1R)-1-methyl-3-(4-methylpiperidino)propyl
]benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H30N2O2S/c1-15-8-11-20(12-9-15)13-10-17(3)19(4
)23(21,22)18-7-5-6-16(2)14-18/h5-7,14-15,17H,8-13H2,1-4H3/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AGVNHDNTFYHZNL-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.20279938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H30N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCN(CC1)CCC(C)N(C)S(=O)(=O)C2=CC=CC(=C2)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCN(CC1)CC[C@@H](C)N(C)S(=O)(=O)C2=CC=CC(=C2)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 49, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.20279938"
}
},
count {
heavy-atom 23,
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
}
}
}