PC-Compounds ::= {
{
id {
id cid 52851138
},
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
},
element {
br,
s,
s,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
22,
5,
6,
7,
15,
15,
22,
14,
12,
13,
14,
16,
17,
10,
11,
14,
27,
12,
28,
29,
13,
30,
31,
32,
33,
34,
35,
18,
19,
20,
36,
37,
38,
21,
39,
23,
40,
24,
41,
22,
42,
25,
43,
25,
44,
26,
45,
46,
47
},
order {
single,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 30878, 10, -4 },
{ 22788, 10, -4 },
{ 22218, 10, -4 },
{ 20878, 10, -4 },
{ 40878, 10, -4 },
{ 30878, 10, -4 },
{ 39538, 10, -4 },
{ 30878, 10, -4 },
{ 22218, 10, -4 },
{ 39538, 10, -4 },
{ 22218, 10, -4 },
{ 39538, 10, -4 },
{ 30878, 10, -4 },
{ 30878, 10, -4 },
{ 39538, 10, -4 },
{ 48198, 10, -4 },
{ 38968, 10, -4 },
{ 30878, 10, -4 },
{ 48198, 10, -4 },
{ 35878, 10, -4 },
{ 25878, 10, -4 },
{ 30878, 10, -4 },
{ 48198, 10, -4 },
{ 39538, 10, -4 },
{ 39538, 10, -4 },
{ 36247, 10, -4 },
{ 20097, 10, -4 },
{ 16112, 10, -4 },
{ 45644, 10, -4 },
{ 41659, 10, -4 },
{ 16112, 10, -4 },
{ 20097, 10, -4 },
{ 41659, 10, -4 },
{ 45644, 10, -4 },
{ 45098, 10, -4 },
{ 53568, 10, -4 },
{ 51298, 10, -4 },
{ 44865, 10, -4 },
{ 25508, 10, -4 },
{ 53568, 10, -4 },
{ 39522, 10, -4 },
{ 25508, 10, -4 },
{ 53568, 10, -4 },
{ 45738, 10, -4 },
{ 39538, 10, -4 },
{ 33338, 10, -4 }
},
y {
{ -59239, 10, -4 },
{ -25761, 10, -4 },
{ -41639, 10, -4 },
{ 19239, 10, -4 },
{ -25761, 10, -4 },
{ -25761, 10, -4 },
{ -15761, 10, -4 },
{ 19239, 10, -4 },
{ 4239, 10, -4 },
{ -761, 10, -4 },
{ -761, 10, -4 },
{ -10761, 10, -4 },
{ -10761, 10, -4 },
{ 14239, 10, -4 },
{ -35761, 10, -4 },
{ 29239, 10, -4 },
{ 14239, 10, -4 },
{ -41639, 10, -4 },
{ 34239, 10, -4 },
{ 34239, 10, -4 },
{ -51149, 10, -4 },
{ -51149, 10, -4 },
{ 44239, 10, -4 },
{ 44239, 10, -4 },
{ 49239, 10, -4 },
{ 59239, 10, -4 },
{ 7339, 10, -4 },
{ 5065, 10, -4 },
{ -1837, 10, -4 },
{ -1837, 10, -4 },
{ 5065, 10, -4 },
{ -9684, 10, -4 },
{ -16587, 10, -4 },
{ -16587, 10, -4 },
{ -9684, 10, -4 },
{ 887, 10, -3 },
{ 11139, 10, -4 },
{ 19609, 10, -4 },
{ -39723, 10, -4 },
{ 31139, 10, -4 },
{ 31139, 10, -4 },
{ -56165, 10, -4 },
{ 47339, 10, -4 },
{ 47339, 10, -4 },
{ 59239, 10, -4 },
{ 65439, 10, -4 },
{ 59239, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
15,
16,
16,
18,
19,
20,
21,
23,
24
},
aid2 {
15,
22,
18,
19,
20,
21,
23,
24,
22,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 594, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 4
},
{
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 "2021.05.07"
},
value binary '00000371E07B30006010000000000000000000000001200000003C40
0000000000000001C000001E04404000012D08C1D80432C18300000A8C0225525070C30190210A
144888190864A8082032E09191842008608600E8CA171480000E08000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(5-bromo-2-thienyl)sulfonyl]-N-methyl-N-(p-tolyl)piperi
dine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(5-bromo-2-thiophenyl)sulfonyl]-N-methyl-N-(4-methylphe
nyl)-4-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-(5-bromothiophen-2-yl)sulfonyl-N-methyl-N-
(4-methylphenyl)piperidine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-(5-bromothiophen-2-yl)sulfonyl-N-methyl-N-(4-methylpheny
l)piperidine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-(5-bromanylthiophen-2-yl)sulfonyl-N-methyl-N-(4-methylph
enyl)piperidine-4-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(5-bromo-2-thienyl)sulfonyl]-N-methyl-N-(p-tolyl)isonip
ecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H21BrN2O3S2/c1-13-3-5-15(6-4-13)20(2)18(22)14-
9-11-21(12-10-14)26(23,24)17-8-7-16(19)25-17/h3-8,14H,9-12H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CVXSYSYXJSHNEM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.01770"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21BrN2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)N(C)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)N(C)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 943, 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 "456.01770"
}
},
count {
heavy-atom 26,
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
}
}
}