PC-Compounds ::= {
{
id {
id cid 9938483
},
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
element {
s,
o,
o,
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,
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
},
charge {
{
aid 8,
value -1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
4,
5,
5,
8,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
6,
7,
11,
36,
18,
24,
31,
26,
31,
30,
37,
12,
12,
16,
17,
18,
29,
62,
34,
14,
15,
43,
44,
16,
45,
46,
17,
47,
48,
49,
50,
51,
52,
19,
20,
53,
21,
54,
22,
55,
23,
56,
25,
27,
25,
26,
57,
28,
28,
58,
59,
30,
32,
33,
60,
61,
35,
63,
34,
64,
35,
65,
66,
67,
68,
38,
39,
40,
69,
41,
70,
42,
71,
42,
72,
73
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 19,
ltop 18,
lbottom 53,
right 20,
rtop 54,
rbottom 21,
parity opposite,
type planar
},
planar {
left 21,
ltop 20,
lbottom 55,
right 22,
rtop 56,
rbottom 23,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 77958, 10, -4 },
{ 32087, 10, -4 },
{ 102171, 10, -4 },
{ 102171, 10, -4 },
{ 51978, 10, -4 },
{ 72958, 10, -4 },
{ 82958, 10, -4 },
{ 77958, 10, -4 },
{ 60638, 10, -4 },
{ 23426, 10, -4 },
{ 69298, 10, -4 },
{ 69298, 10, -4 },
{ 6106, 10, -4 },
{ 6106, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 32087, 10, -4 },
{ 40747, 10, -4 },
{ 49407, 10, -4 },
{ 58067, 10, -4 },
{ 66728, 10, -4 },
{ 75388, 10, -4 },
{ 92708, 10, -4 },
{ 84048, 10, -4 },
{ 92708, 10, -4 },
{ 75388, 10, -4 },
{ 84048, 10, -4 },
{ 69298, 10, -4 },
{ 60638, 10, -4 },
{ 108007, 10, -4 },
{ 77958, 10, -4 },
{ 60638, 10, -4 },
{ 69298, 10, -4 },
{ 77958, 10, -4 },
{ 86618, 10, -4 },
{ 43317, 10, -4 },
{ 43317, 10, -4 },
{ 34657, 10, -4 },
{ 34657, 10, -4 },
{ 25997, 10, -4 },
{ 25997, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 10781, 10, -4 },
{ 18751, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 25547, 10, -4 },
{ 29532, 10, -4 },
{ 40747, 10, -4 },
{ 49407, 10, -4 },
{ 58067, 10, -4 },
{ 66728, 10, -4 },
{ 84048, 10, -4 },
{ 70018, 10, -4 },
{ 84048, 10, -4 },
{ 112615, 10, -4 },
{ 112615, 10, -4 },
{ 63929, 10, -4 },
{ 83328, 10, -4 },
{ 55268, 10, -4 },
{ 83328, 10, -4 },
{ 89719, 10, -4 },
{ 91988, 10, -4 },
{ 83518, 10, -4 },
{ 48687, 10, -4 },
{ 34657, 10, -4 },
{ 34657, 10, -4 },
{ 20627, 10, -4 },
{ 20627, 10, -4 }
},
y {
{ 5, 10, 0 },
{ 116559, 10, -4 },
{ 104606, 10, -4 },
{ 88512, 10, -4 },
{ 35, 10, -1 },
{ 5866, 10, -3 },
{ 4134, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 101559, 10, -4 },
{ 45, 10, -1 },
{ 5, 10, -1 },
{ 91559, 10, -4 },
{ 101559, 10, -4 },
{ 86559, 10, -4 },
{ 106559, 10, -4 },
{ 91559, 10, -4 },
{ 106559, 10, -4 },
{ 101559, 10, -4 },
{ 106559, 10, -4 },
{ 101559, 10, -4 },
{ 106559, 10, -4 },
{ 101559, 10, -4 },
{ 101559, 10, -4 },
{ 106559, 10, -4 },
{ 91559, 10, -4 },
{ 91559, 10, -4 },
{ 86559, 10, -4 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 96559, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ 55, 10, -1 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 92636, 10, -4 },
{ 85733, 10, -4 },
{ 107385, 10, -4 },
{ 100482, 10, -4 },
{ 81809, 10, -4 },
{ 81809, 10, -4 },
{ 111308, 10, -4 },
{ 111308, 10, -4 },
{ 85733, 10, -4 },
{ 92636, 10, -4 },
{ 95359, 10, -4 },
{ 112759, 10, -4 },
{ 95359, 10, -4 },
{ 112759, 10, -4 },
{ 112759, 10, -4 },
{ 88459, 10, -4 },
{ 80359, 10, -4 },
{ 92412, 10, -4 },
{ 100706, 10, -4 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 },
{ 169, 10, -2 },
{ 412, 10, -2 },
{ 88, 10, -2 },
{ 331, 10, -2 },
{ 169, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
24,
24,
26,
27,
29,
29,
30,
32,
33,
34,
37,
37,
38,
39,
40,
41
},
aid2 {
25,
27,
25,
26,
28,
28,
30,
32,
33,
35,
34,
35,
38,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 862, 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 9
},
{
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 7
},
{
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 '00000371E07B3C004000000000000000000000000001200000003C60
C1000000000048015000001E04144000000C0CC19807B2CE835044028902255253708208002022
002888000FECCA1F262284B19BA73822E6D6198EE98790D0110E20008102000050004001020400
00A000000000000000'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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-
dien-1-one;N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta
-2,4-dienone;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin
-1-ylpenta-2,4-dien-1-one;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4
-dien-1-one;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,
4-dien-1-one;N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide"
},
{
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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-di
en-1-one;N-(4-nitro-2-phenoxy-phenyl)methanesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H19NO3.C13H12N2O5S/c19-17(18-10-4-1-5-11-18)7-
3-2-6-14-8-9-15-16(12-14)21-13-20-15;1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)
20-11-5-3-2-4-6-11/h2-3,6-9,12H,1,4-5,10-11,13H2;2-9,14H,1H3/b6-2+,7-3+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NOKNHBINUFUOQT-UJGPQFBWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "593.18318613"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H31N3O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "593.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2.C1CCN(C
C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2.C1CCN(C
C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3"
},
{
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 { 148, 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 "593.18318613"
}
},
count {
heavy-atom 42,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}