PC-Compounds ::= {
{
id {
id cid 53488284
},
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
},
element {
s,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
22,
22,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
3,
4,
9,
18,
24,
27,
17,
21,
25,
23,
25,
33,
34,
12,
14,
17,
24,
44,
24,
26,
13,
17,
35,
15,
36,
37,
16,
38,
39,
16,
40,
41,
42,
43,
19,
20,
21,
45,
22,
46,
23,
23,
47,
48,
49,
27,
28,
50,
29,
30,
31,
51,
32,
52,
33,
53,
33,
54,
55,
56,
57
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 17,
bottom 13,
below 35,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 55686, 10, -4 },
{ 40981, 10, -4 },
{ 50981, 10, -4 },
{ 54641, 10, -4 },
{ 81424, 10, -4 },
{ 81424, 10, -4 },
{ 110249, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63776, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 8726, 10, -3 },
{ 70468, 10, -4 },
{ 65468, 10, -4 },
{ 80413, 10, -4 },
{ 86291, 10, -4 },
{ 8448, 10, -3 },
{ 96236, 10, -4 },
{ 94426, 10, -4 },
{ 100303, 10, -4 },
{ 116127, 10, -4 },
{ 4269, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 40611, 10, -4 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 91868, 10, -4 },
{ 91868, 10, -4 },
{ 6799, 10, -3 },
{ 83769, 10, -4 },
{ 80836, 10, -4 },
{ 9988, 10, -3 },
{ 96947, 10, -4 },
{ 121142, 10, -4 },
{ 119771, 10, -4 },
{ 111111, 10, -4 }
},
y {
{ -13512, 10, -4 },
{ 31433, 10, -4 },
{ -22172, 10, -4 },
{ -4852, 10, -4 },
{ 1488, 10, -4 },
{ -15465, 10, -4 },
{ -31559, 10, -4 },
{ 20671, 10, -4 },
{ -8512, 10, -4 },
{ 16488, 10, -4 },
{ 1742, 10, -3 },
{ 1488, 10, -4 },
{ 6488, 10, -4 },
{ -13512, 10, -4 },
{ 1488, 10, -4 },
{ -8512, 10, -4 },
{ 6488, 10, -4 },
{ -18512, 10, -4 },
{ -13512, 10, -4 },
{ -28512, 10, -4 },
{ -18512, 10, -4 },
{ -33512, 10, -4 },
{ -28512, 10, -4 },
{ 21488, 10, -4 },
{ -23512, 10, -4 },
{ 24852, 10, -4 },
{ 33512, 10, -4 },
{ 23807, 10, -4 },
{ 31897, 10, -4 },
{ 14671, 10, -4 },
{ 30852, 10, -4 },
{ 13626, 10, -4 },
{ 21716, 10, -4 },
{ 28761, 10, -4 },
{ -1612, 10, -4 },
{ 11237, 10, -4 },
{ 11237, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ 7314, 10, -4 },
{ 411, 10, -4 },
{ -7436, 10, -4 },
{ -14338, 10, -4 },
{ 19588, 10, -4 },
{ -7312, 10, -4 },
{ -31612, 10, -4 },
{ -39712, 10, -4 },
{ -27659, 10, -4 },
{ -19365, 10, -4 },
{ 39176, 10, -4 },
{ 37561, 10, -4 },
{ 9655, 10, -4 },
{ 35867, 10, -4 },
{ 7962, 10, -4 },
{ 25117, 10, -4 },
{ 33777, 10, -4 },
{ 32405, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
11,
12,
18,
18,
19,
20,
21,
22,
26,
28,
28,
29,
30,
31,
32
},
aid2 {
24,
27,
24,
26,
17,
19,
20,
21,
22,
23,
23,
27,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 816, 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 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 '00000371E07B38006000000000000000000000000001624000003C60
8000000000004801D000001E04104000000C2CC5DE07B39F92C8140AAC0325727470C2F8B9612A
3909883DBEAC989D66B2A4B93BB4302A6CD1138EA82798D8830E20800004000040004100000800
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 "(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxypheny
l)thiazol-2-yl]piperidine-2-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 "(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxypheny
l)-2-thiazolyl]-2-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 "(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(
4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-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 "(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxypheny
l)-1,3-thiazol-2-yl]piperidine-2-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 "(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxypheny
l)-1,3-thiazol-2-yl]piperidine-2-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 "(2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxypheny
l)thiazol-2-yl]pipecolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H23N3O6S2/c1-30-16-7-5-15(6-8-16)18-13-33-23(2
4-18)25-22(27)19-4-2-3-11-26(19)34(28,29)17-9-10-20-21(12-17)32-14-31-20/h5-10
,12-13,19H,2-4,11,14H2,1H3,(H,24,25,27)/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DBBOQJMMLCGLIJ-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "501.10282781"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23N3O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)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 "COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC
5=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 { 144, 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 "501.10282781"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}