PC-Compounds ::= {
{
id {
id cid 9086539
},
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
},
element {
s,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 6,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29
},
aid2 {
2,
3,
8,
17,
23,
26,
28,
10,
10,
14,
15,
22,
23,
46,
28,
12,
13,
16,
30,
14,
31,
32,
15,
33,
34,
35,
36,
37,
38,
39,
40,
41,
18,
19,
20,
42,
21,
43,
22,
44,
22,
45,
24,
25,
47,
26,
48,
27,
29,
49,
29,
50
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
planar {
left 24,
ltop 23,
lbottom 47,
right 25,
rtop 48,
rbottom 26,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 58144, 10, -4 },
{ 68144, 10, -4 },
{ 48144, 10, -4 },
{ 40823, 10, -4 },
{ 32733, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 58144, 10, -4 },
{ 58144, 10, -4 },
{ 29945, 10, -4 },
{ 58144, 10, -4 },
{ 66804, 10, -4 },
{ 49483, 10, -4 },
{ 66804, 10, -4 },
{ 49483, 10, -4 },
{ 58144, 10, -4 },
{ 58144, 10, -4 },
{ 49483, 10, -4 },
{ 66804, 10, -4 },
{ 49483, 10, -4 },
{ 66804, 10, -4 },
{ 58144, 10, -4 },
{ 49483, 10, -4 },
{ 49483, 10, -4 },
{ 40823, 10, -4 },
{ 40823, 10, -4 },
{ 48913, 10, -4 },
{ 35823, 10, -4 },
{ 45823, 10, -4 },
{ 52774, 10, -4 },
{ 7291, 10, -3 },
{ 68924, 10, -4 },
{ 47363, 10, -4 },
{ 43378, 10, -4 },
{ 68924, 10, -4 },
{ 7291, 10, -3 },
{ 43378, 10, -4 },
{ 47363, 10, -4 },
{ 64344, 10, -4 },
{ 58144, 10, -4 },
{ 51944, 10, -4 },
{ 44114, 10, -4 },
{ 72173, 10, -4 },
{ 44114, 10, -4 },
{ 72173, 10, -4 },
{ 63513, 10, -4 },
{ 54853, 10, -4 },
{ 35454, 10, -4 },
{ 5481, 10, -3 },
{ 49467, 10, -4 }
},
y {
{ 31307, 10, -4 },
{ 31307, 10, -4 },
{ 31307, 10, -4 },
{ -8693, 10, -4 },
{ -44571, 10, -4 },
{ -71307, 10, -4 },
{ -61126, 10, -4 },
{ 41307, 10, -4 },
{ -8693, 10, -4 },
{ -62172, 10, -4 },
{ 61307, 10, -4 },
{ 56307, 10, -4 },
{ 56307, 10, -4 },
{ 46307, 10, -4 },
{ 46307, 10, -4 },
{ 71307, 10, -4 },
{ 21307, 10, -4 },
{ 16307, 10, -4 },
{ 16307, 10, -4 },
{ 6307, 10, -4 },
{ 6307, 10, -4 },
{ 1307, 10, -4 },
{ -13693, 10, -4 },
{ -23693, 10, -4 },
{ -28693, 10, -4 },
{ -38693, 10, -4 },
{ -44571, 10, -4 },
{ -54081, 10, -4 },
{ -54081, 10, -4 },
{ 64407, 10, -4 },
{ 5523, 10, -3 },
{ 62133, 10, -4 },
{ 62133, 10, -4 },
{ 5523, 10, -3 },
{ 40481, 10, -4 },
{ 47384, 10, -4 },
{ 47384, 10, -4 },
{ 40481, 10, -4 },
{ 71307, 10, -4 },
{ 77507, 10, -4 },
{ 71307, 10, -4 },
{ 19407, 10, -4 },
{ 19407, 10, -4 },
{ 3207, 10, -4 },
{ 3207, 10, -4 },
{ -11793, 10, -4 },
{ -26793, 10, -4 },
{ -25593, 10, -4 },
{ -42655, 10, -4 },
{ -59097, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
17,
17,
18,
19,
20,
21,
26,
27,
28
},
aid2 {
26,
28,
18,
19,
20,
21,
22,
22,
27,
29,
29
}
}
}
}
}
},
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 { 713, 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 7
},
{
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 1
},
{
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 5
},
{
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 '00000371E07B38004000000000000000000000000001200000003C40
0000000000000001C000001E04144000000D0CC1D00432C582D044428900A5525370C208102D22
002888190E6CCA0C2632C4B59B8E3928E4D411C8E987BC00000A00040000000000000008000000
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 "(E)-N-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]-3-(5-nitr
o-2-furyl)prop-2-enamide"
},
{
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 "(E)-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-3-(5-ni
tro-2-furanyl)-2-propenamide"
},
{
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 "(E)-N-[4-(4-methylpiperidin-1-yl)sulfonylphe
nyl]-3-(5-nitrofuran-2-yl)prop-2-enamide"
},
{
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 "(E)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(5-nitr
ofuran-2-yl)prop-2-enamide"
},
{
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 "(E)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(5-nitr
ofuran-2-yl)prop-2-enamide"
},
{
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 "(E)-N-[4-(4-methylpiperidino)sulfonylphenyl]-3-(5-nitro-2-
furyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H21N3O6S/c1-14-10-12-21(13-11-14)29(26,27)17-6
-2-15(3-7-17)20-18(23)8-4-16-5-9-19(28-16)22(24)25/h2-9,14H,10-13H2,1H3,(H,20,
23)/b8-4+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OYRMVPJRAXPQFF-XBXARRHUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "419.11510657"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(O3)[N+](
=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(O3)[N+
](=O)[O-]"
},
{
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 { 134, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.11510657"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}