PC-Compounds ::= {
{
id {
id cid 52564377
},
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
},
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,
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,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
27,
27
},
aid2 {
23,
5,
6,
7,
15,
15,
23,
14,
12,
13,
14,
16,
17,
10,
11,
14,
28,
12,
29,
30,
13,
31,
32,
33,
34,
35,
36,
18,
21,
37,
38,
19,
20,
22,
39,
24,
40,
25,
41,
27,
42,
23,
43,
26,
44,
26,
45,
46,
47,
48
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
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
},
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 },
{ 48198, 10, -4 },
{ 39538, 10, -4 },
{ 38968, 10, -4 },
{ 48198, 10, -4 },
{ 30878, 10, -4 },
{ 56859, 10, -4 },
{ 35878, 10, -4 },
{ 25878, 10, -4 },
{ 48198, 10, -4 },
{ 30878, 10, -4 },
{ 39538, 10, -4 },
{ 65519, 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 },
{ 44213, 10, -4 },
{ 52184, 10, -4 },
{ 44865, 10, -4 },
{ 53568, 10, -4 },
{ 25508, 10, -4 },
{ 56859, 10, -4 },
{ 39522, 10, -4 },
{ 53568, 10, -4 },
{ 25508, 10, -4 },
{ 39538, 10, -4 },
{ 65519, 10, -4 },
{ 70888, 10, -4 }
},
y {
{ -54239, 10, -4 },
{ -20761, 10, -4 },
{ -36639, 10, -4 },
{ 24239, 10, -4 },
{ -20761, 10, -4 },
{ -20761, 10, -4 },
{ -10761, 10, -4 },
{ 24239, 10, -4 },
{ 9239, 10, -4 },
{ 4239, 10, -4 },
{ 4239, 10, -4 },
{ -5761, 10, -4 },
{ -5761, 10, -4 },
{ 19239, 10, -4 },
{ -30761, 10, -4 },
{ 19239, 10, -4 },
{ 34239, 10, -4 },
{ -36639, 10, -4 },
{ 39239, 10, -4 },
{ 39239, 10, -4 },
{ 24239, 10, -4 },
{ -46149, 10, -4 },
{ -46149, 10, -4 },
{ 49239, 10, -4 },
{ 49239, 10, -4 },
{ 54239, 10, -4 },
{ 19239, 10, -4 },
{ 12339, 10, -4 },
{ 10065, 10, -4 },
{ 3163, 10, -4 },
{ 3163, 10, -4 },
{ 10065, 10, -4 },
{ -4684, 10, -4 },
{ -11587, 10, -4 },
{ -11587, 10, -4 },
{ -4684, 10, -4 },
{ 1449, 10, -3 },
{ 1449, 10, -3 },
{ -34723, 10, -4 },
{ 36139, 10, -4 },
{ 36139, 10, -4 },
{ 30439, 10, -4 },
{ -51165, 10, -4 },
{ 52339, 10, -4 },
{ 52339, 10, -4 },
{ 60439, 10, -4 },
{ 13039, 10, -4 },
{ 22339, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
15,
17,
17,
18,
19,
20,
22,
24,
25
},
aid2 {
15,
23,
18,
19,
20,
22,
24,
25,
23,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 623, 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 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 "2021.05.07"
},
value binary '00000371E07B30006010000000000000000000000001200000003C40
0000000000000001C000001E04404000012D08C1D00430C18300000A8C0025525070C30190210A
144888190864A8082032E09191842008608600E8CA171400000A00000000000000000000000000
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 "N-allyl-1-[(5-bromo-2-thienyl)sulfonyl]-N-phenyl-piperidin
e-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-phenyl-N-prop-2-enyl-
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-phenyl-N-
prop-2-enylpiperidine-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-phenyl-N-prop-2-enylpip
eridine-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-phenyl-N-prop-2-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 "N-allyl-1-[(5-bromo-2-thienyl)sulfonyl]-N-phenyl-isonipeco
tamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H21BrN2O3S2/c1-2-12-22(16-6-4-3-5-7-16)19(23)1
5-10-13-21(14-11-15)27(24,25)18-9-8-17(20)26-18/h2-9,15H,1,10-14H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NXXJAZPVLVJPDM-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 { 43, 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 "468.01770"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21BrN2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "469.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CCN(C1=CC=CC=C1)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 "C=CCN(C1=CC=CC=C1)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 "468.01770"
}
},
count {
heavy-atom 27,
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
}
}
}