PC-Compounds ::= {
{
id {
id cid 50904123
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37
},
aid2 {
3,
4,
8,
16,
16,
20,
15,
34,
37,
35,
37,
13,
14,
15,
17,
47,
11,
12,
15,
38,
13,
39,
40,
14,
41,
42,
43,
44,
45,
46,
18,
24,
48,
49,
21,
50,
22,
25,
26,
27,
21,
23,
51,
28,
29,
30,
31,
32,
33,
52,
53,
54,
55,
56,
57,
58,
59,
60,
30,
61,
31,
62,
63,
64,
34,
65,
36,
66,
35,
36,
67,
68,
69
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 64892, 10, -4 },
{ 55186, 10, -4 },
{ 59892, 10, -4 },
{ 69892, 10, -4 },
{ 99533, 10, -4 },
{ 152296, 10, -4 },
{ 152296, 10, -4 },
{ 73552, 10, -4 },
{ 108193, 10, -4 },
{ 90873, 10, -4 },
{ 90873, 10, -4 },
{ 82212, 10, -4 },
{ 82212, 10, -4 },
{ 73552, 10, -4 },
{ 99533, 10, -4 },
{ 56232, 10, -4 },
{ 116853, 10, -4 },
{ 47096, 10, -4 },
{ 29136, 10, -4 },
{ 45405, 10, -4 },
{ 40405, 10, -4 },
{ 33203, 10, -4 },
{ 41338, 10, -4 },
{ 125514, 10, -4 },
{ 25068, 10, -4 },
{ 2, 10, 0 },
{ 38271, 10, -4 },
{ 43148, 10, -4 },
{ 27325, 10, -4 },
{ 47215, 10, -4 },
{ 31392, 10, -4 },
{ 134174, 10, -4 },
{ 125514, 10, -4 },
{ 142834, 10, -4 },
{ 142834, 10, -4 },
{ 134174, 10, -4 },
{ 158133, 10, -4 },
{ 96242, 10, -4 },
{ 92993, 10, -4 },
{ 96979, 10, -4 },
{ 86198, 10, -4 },
{ 78227, 10, -4 },
{ 78227, 10, -4 },
{ 86198, 10, -4 },
{ 71432, 10, -4 },
{ 67446, 10, -4 },
{ 108193, 10, -4 },
{ 120839, 10, -4 },
{ 112868, 10, -4 },
{ 45807, 10, -4 },
{ 34239, 10, -4 },
{ 19404, 10, -4 },
{ 22546, 10, -4 },
{ 30732, 10, -4 },
{ 22522, 10, -4 },
{ 14336, 10, -4 },
{ 17478, 10, -4 },
{ 35749, 10, -4 },
{ 43935, 10, -4 },
{ 40793, 10, -4 },
{ 46792, 10, -4 },
{ 21159, 10, -4 },
{ 53381, 10, -4 },
{ 27748, 10, -4 },
{ 134174, 10, -4 },
{ 120144, 10, -4 },
{ 134174, 10, -4 },
{ 162741, 10, -4 },
{ 162741, 10, -4 }
},
y {
{ 16351, 10, -4 },
{ 1406, 10, -4 },
{ 25011, 10, -4 },
{ 7691, 10, -4 },
{ 46351, 10, -4 },
{ 34398, 10, -4 },
{ 18304, 10, -4 },
{ 21351, 10, -4 },
{ 31351, 10, -4 },
{ 31351, 10, -4 },
{ 21351, 10, -4 },
{ 36351, 10, -4 },
{ 16351, 10, -4 },
{ 31351, 10, -4 },
{ 36351, 10, -4 },
{ 11351, 10, -4 },
{ 36351, 10, -4 },
{ 15418, 10, -4 },
{ -37215, 10, -4 },
{ -674, 10, -4 },
{ 7987, 10, -4 },
{ -2808, 10, -3 },
{ -9809, 10, -4 },
{ 31351, 10, -4 },
{ -46351, 10, -4 },
{ -33148, 10, -4 },
{ -41283, 10, -4 },
{ -27035, 10, -4 },
{ -1999, 10, -3 },
{ -17899, 10, -4 },
{ -10854, 10, -4 },
{ 36351, 10, -4 },
{ 21351, 10, -4 },
{ 31351, 10, -4 },
{ 21351, 10, -4 },
{ 16351, 10, -4 },
{ 26351, 10, -4 },
{ 28251, 10, -4 },
{ 15525, 10, -4 },
{ 22427, 10, -4 },
{ 411, 10, -2 },
{ 411, 10, -2 },
{ 11601, 10, -4 },
{ 11601, 10, -4 },
{ 37177, 10, -4 },
{ 30274, 10, -4 },
{ 25151, 10, -4 },
{ 411, 10, -2 },
{ 411, 10, -2 },
{ 21483, 10, -4 },
{ 8635, 10, -4 },
{ -43829, 10, -4 },
{ -52015, 10, -4 },
{ -48873, 10, -4 },
{ -27484, 10, -4 },
{ -30626, 10, -4 },
{ -38812, 10, -4 },
{ -46947, 10, -4 },
{ -43804, 10, -4 },
{ -35619, 10, -4 },
{ -3205, 10, -3 },
{ -20638, 10, -4 },
{ -17251, 10, -4 },
{ -5838, 10, -4 },
{ 42551, 10, -4 },
{ 18251, 10, -4 },
{ 10151, 10, -4 },
{ 22204, 10, -4 },
{ 30498, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
16,
18,
20,
22,
22,
23,
23,
24,
24,
28,
29,
32,
33,
34,
35
},
aid2 {
16,
20,
18,
21,
21,
28,
29,
30,
31,
32,
33,
30,
31,
34,
36,
35,
36
}
}
}
}
}
},
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 { 885, 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 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 '00000371F07B38006000000000000000000000000001224000003C60
8000000000004801D000001E04104000000F04C1D807320F82C0040A8C0221521070C309902028
104888990E8C881D2632A4B11BA4302A64D611AEA807B4D0D20FE000010000004000C000020000
008000000000000000'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-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(4-tert-butylphenyl)-
2-thienyl]sulfonyl]piperidine-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 "N-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(4-tert-butylphenyl)-
2-thiophenyl]sulfonyl]-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 "N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(4-tert-
butylphenyl)thiophen-2-yl]sulfonylpiperidine-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 "N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(4-tert-butylphenyl)th
iophen-2-yl]sulfonylpiperidine-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 "N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(4-tert-butylphenyl)th
iophen-2-yl]sulfonyl-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-(4-tert-butylphenyl)-2-thienyl]sulfonyl]-N-piperonyl
-isonipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H32N2O5S2/c1-28(2,3)22-7-5-20(6-8-22)25-10-11-
26(36-25)37(32,33)30-14-12-21(13-15-30)27(31)29-17-19-4-9-23-24(16-19)35-18-34
-23/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,29,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UYHGAINKMMQFMK-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 { 55, 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 "540.17526447"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H32N2O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "540.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NC
C4=CC5=C(C=C4)OCO5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NC
C4=CC5=C(C=C4)OCO5"
},
{
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 { 122, 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 "540.17526447"
}
},
count {
heavy-atom 37,
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
}
}
}