PC-Compounds ::= {
{
id {
id cid 16192277
},
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,
55,
56,
57,
58,
59
},
element {
s,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28
},
aid2 {
3,
4,
6,
7,
9,
14,
22,
12,
13,
15,
16,
22,
23,
24,
10,
11,
29,
12,
30,
31,
13,
32,
33,
34,
35,
36,
37,
17,
18,
38,
39,
40,
41,
42,
43,
20,
44,
21,
45,
20,
21,
22,
46,
47,
25,
48,
49,
26,
50,
51,
27,
28,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 73301, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 64641, 10, -4 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 35369, 10, -4 },
{ 44766, 10, -4 },
{ 40781, 10, -4 },
{ 19219, 10, -4 },
{ 15234, 10, -4 },
{ 40781, 10, -4 },
{ 44766, 10, -4 },
{ 15234, 10, -4 },
{ 19219, 10, -4 },
{ 1824, 10, -3 },
{ 1597, 10, -3 },
{ 2444, 10, -3 },
{ 3556, 10, -3 },
{ 4403, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 6135, 10, -3 },
{ 75422, 10, -4 },
{ 79407, 10, -4 },
{ 49875, 10, -4 },
{ 5386, 10, -3 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 49781, 10, -4 },
{ 85062, 10, -4 },
{ 87331, 10, -4 },
{ 78862, 10, -4 },
{ 64641, 10, -4 },
{ 59272, 10, -4 }
},
y {
{ -375, 10, -2 },
{ 25, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -475, 10, -2 },
{ 325, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ -525, 10, -2 },
{ -525, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 475, 10, -2 },
{ 475, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ -44, 10, -2 },
{ -13577, 10, -4 },
{ -6674, 10, -4 },
{ -6674, 10, -4 },
{ -13577, 10, -4 },
{ -28326, 10, -4 },
{ -21423, 10, -4 },
{ -21423, 10, -4 },
{ -28326, 10, -4 },
{ -47131, 10, -4 },
{ -556, 10, -2 },
{ -57869, 10, -4 },
{ -57869, 10, -4 },
{ -556, 10, -2 },
{ -47131, 10, -4 },
{ 206, 10, -2 },
{ -37, 10, -2 },
{ 287, 10, -2 },
{ 44, 10, -2 },
{ 31674, 10, -4 },
{ 38577, 10, -4 },
{ 38577, 10, -4 },
{ 31674, 10, -4 },
{ 475, 10, -2 },
{ 537, 10, -2 },
{ 475, 10, -2 },
{ 47131, 10, -4 },
{ 556, 10, -2 },
{ 57869, 10, -4 },
{ 587, 10, -2 },
{ 494, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
17,
18,
19,
19
},
aid2 {
17,
18,
20,
21,
20,
21
}
}
}
}
}
},
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 { 628, 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 6
},
{
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 8
},
{
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 '00000371E07B38004000000000000000000000000000000000003C40
00000000000000010000001E00004000000C14E198063206830004008802215210308208002420
000888010E0CC80C263284B51B863928E6C61188A98798DC02CE20000000000000004000000000
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 "4-[[1-(dimethylsulfamoyl)-4-piperidyl]oxy]-N-ethyl-N-(2-me
thylallyl)benzamide"
},
{
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 "4-[[1-(dimethylsulfamoyl)-4-piperidinyl]oxy]-N-ethyl-N-(2-
methylprop-2-enyl)benzamide"
},
{
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 "4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-ethyl-
N-(2-methylprop-2-enyl)benzamide"
},
{
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 "4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-ethyl-N-(2-me
thylprop-2-enyl)benzamide"
},
{
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 "4-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-ethyl-N-(2-me
thylprop-2-enyl)benzamide"
},
{
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 "4-[[1-(dimethylsulfamoyl)-4-piperidyl]oxy]-N-ethyl-N-(2-me
thylallyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H31N3O4S/c1-6-22(15-16(2)3)20(24)17-7-9-18(10-
8-17)27-19-11-13-23(14-12-19)28(25,26)21(4)5/h7-10,19H,2,6,11-15H2,1,3-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NCBIPCHJDXPIQS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "409.20352765"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H31N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC(=C)C)C(=O)C1=CC=C(C=C1)OC2CCN(CC2)S(=O)(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC(=C)C)C(=O)C1=CC=C(C=C1)OC2CCN(CC2)S(=O)(=O)N(C)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 { 785, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "409.20352765"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}