PC-Compounds ::= {
{
id {
id cid 53488280
},
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
},
element {
s,
s,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
33
},
aid2 {
3,
4,
7,
17,
20,
25,
16,
32,
33,
11,
14,
16,
20,
43,
20,
24,
27,
12,
16,
34,
13,
35,
36,
15,
37,
38,
15,
39,
40,
41,
42,
18,
19,
21,
44,
22,
45,
23,
46,
23,
47,
27,
25,
26,
48,
28,
29,
30,
49,
31,
50,
32,
51,
32,
52,
53,
54,
55
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
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 11,
above 7,
top 16,
bottom 12,
below 34,
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
},
conformers {
{
x {
{ 91682, 10, -4 },
{ 47906, 10, -4 },
{ 101682, 10, -4 },
{ 81682, 10, -4 },
{ 74362, 10, -4 },
{ 29945, 10, -4 },
{ 91682, 10, -4 },
{ 65702, 10, -4 },
{ 55996, 10, -4 },
{ 91682, 10, -4 },
{ 83022, 10, -4 },
{ 83022, 10, -4 },
{ 91682, 10, -4 },
{ 100343, 10, -4 },
{ 100343, 10, -4 },
{ 74362, 10, -4 },
{ 91682, 10, -4 },
{ 83022, 10, -4 },
{ 100343, 10, -4 },
{ 57041, 10, -4 },
{ 83022, 10, -4 },
{ 100343, 10, -4 },
{ 91682, 10, -4 },
{ 46215, 10, -4 },
{ 41215, 10, -4 },
{ 42147, 10, -4 },
{ 91682, 10, -4 },
{ 48025, 10, -4 },
{ 32202, 10, -4 },
{ 43958, 10, -4 },
{ 28135, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 83022, 10, -4 },
{ 80902, 10, -4 },
{ 76916, 10, -4 },
{ 95668, 10, -4 },
{ 87697, 10, -4 },
{ 102463, 10, -4 },
{ 106449, 10, -4 },
{ 106449, 10, -4 },
{ 102463, 10, -4 },
{ 65702, 10, -4 },
{ 77653, 10, -4 },
{ 105712, 10, -4 },
{ 77653, 10, -4 },
{ 105712, 10, -4 },
{ 35049, 10, -4 },
{ 54191, 10, -4 },
{ 28558, 10, -4 },
{ 47602, 10, -4 },
{ 21969, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 }
},
y {
{ 1, 10, 0 },
{ 24067, 10, -4 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -28566, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 10055, 10, -4 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ -0, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ 7976, 10, -4 },
{ 16636, 10, -4 },
{ -116, 10, -3 },
{ -3, 10, 0 },
{ -925, 10, -3 },
{ -2205, 10, -4 },
{ -18385, 10, -4 },
{ -1134, 10, -3 },
{ -19431, 10, -4 },
{ -29611, 10, -4 },
{ 188, 10, -2 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 312, 10, -2 },
{ -19, 10, -2 },
{ -19, 10, -2 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ 17284, 10, -4 },
{ -8602, 10, -4 },
{ 2811, 10, -4 },
{ -23401, 10, -4 },
{ -11989, 10, -4 },
{ -23445, 10, -4 },
{ -3026, 10, -3 },
{ -35778, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
9,
9,
11,
17,
17,
18,
19,
21,
22,
24,
26,
26,
28,
29,
30,
31
},
aid2 {
20,
25,
20,
24,
16,
18,
19,
21,
22,
23,
23,
25,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 823, 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 8
},
{
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 '00000371E07BB8006000000000000000000000000001600000003C60
8000000000000001D000001E04104000000C2CC5DE06B39792C8140ABC0725727470E2F8B9612A
3909883DBE2C988CE6B2A4B93B9430286CD11388A82F98D8830E30000000000000006000000000
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 "(2R)-1-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiaz
ol-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-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-2-th
iazolyl]-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-(4-cyanophenyl)sulfonyl-N-[4-(4-metho
xyphenyl)-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-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-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-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-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-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)thiaz
ol-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/C23H22N4O4S2/c1-31-18-9-7-17(8-10-18)20-15-32-23(
25-20)26-22(28)21-4-2-3-13-27(21)33(29,30)19-11-5-16(14-24)6-12-19/h5-12,15,21
H,2-4,13H2,1H3,(H,25,26,28)/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IUQJFYIXPYOHPS-OAQYLSRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "482.10824754"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22N4O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.6"
},
{
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=CC=C(C
=C4)C#N"
},
{
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
=C(C=C4)C#N"
},
{
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 { 149, 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 "482.10824754"
}
},
count {
heavy-atom 33,
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
}
}
}