PC-Compounds ::= {
{
id {
id cid 53347926
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
3,
4,
7,
16,
20,
25,
15,
31,
32,
10,
12,
15,
20,
42,
20,
24,
11,
15,
33,
13,
34,
35,
14,
36,
37,
14,
38,
39,
40,
41,
17,
18,
19,
21,
22,
43,
23,
44,
45,
46,
47,
23,
48,
49,
25,
26,
50,
27,
28,
29,
51,
30,
52,
31,
53,
31,
54,
55,
56,
57
},
order {
double,
double,
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 15,
bottom 11,
below 33,
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 {
{ 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 },
{ 83022, 10, -4 },
{ 83022, 10, -4 },
{ 100343, 10, -4 },
{ 91682, 10, -4 },
{ 100343, 10, -4 },
{ 74362, 10, -4 },
{ 91682, 10, -4 },
{ 83022, 10, -4 },
{ 100343, 10, -4 },
{ 83022, 10, -4 },
{ 57041, 10, -4 },
{ 74362, 10, -4 },
{ 100343, 10, -4 },
{ 91682, 10, -4 },
{ 46215, 10, -4 },
{ 41215, 10, -4 },
{ 42147, 10, -4 },
{ 32202, 10, -4 },
{ 48025, 10, -4 },
{ 28135, 10, -4 },
{ 43958, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 83022, 10, -4 },
{ 80902, 10, -4 },
{ 76916, 10, -4 },
{ 102463, 10, -4 },
{ 106449, 10, -4 },
{ 95668, 10, -4 },
{ 87697, 10, -4 },
{ 106449, 10, -4 },
{ 102463, 10, -4 },
{ 65702, 10, -4 },
{ 105712, 10, -4 },
{ 77653, 10, -4 },
{ 77462, 10, -4 },
{ 68993, 10, -4 },
{ 71262, 10, -4 },
{ 105712, 10, -4 },
{ 91682, 10, -4 },
{ 35049, 10, -4 },
{ 28558, 10, -4 },
{ 54191, 10, -4 },
{ 21969, 10, -4 },
{ 47602, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 }
},
y {
{ 4806, 10, -4 },
{ 18873, 10, -4 },
{ 4806, 10, -4 },
{ 4806, 10, -4 },
{ 4806, 10, -4 },
{ -3376, 10, -3 },
{ 14806, 10, -4 },
{ 19806, 10, -4 },
{ 486, 10, -3 },
{ 19806, 10, -4 },
{ 29806, 10, -4 },
{ 19806, 10, -4 },
{ 34806, 10, -4 },
{ 29806, 10, -4 },
{ 14806, 10, -4 },
{ -5194, 10, -4 },
{ -10194, 10, -4 },
{ -10194, 10, -4 },
{ -20194, 10, -4 },
{ 14806, 10, -4 },
{ -5194, 10, -4 },
{ -20194, 10, -4 },
{ -25194, 10, -4 },
{ 2781, 10, -4 },
{ 11442, 10, -4 },
{ -6354, 10, -4 },
{ -7399, 10, -4 },
{ -14444, 10, -4 },
{ -16535, 10, -4 },
{ -2358, 10, -3 },
{ -24625, 10, -4 },
{ -34806, 10, -4 },
{ 13606, 10, -4 },
{ 35632, 10, -4 },
{ 28729, 10, -4 },
{ 1398, 10, -3 },
{ 20882, 10, -4 },
{ 39555, 10, -4 },
{ 39555, 10, -4 },
{ 28729, 10, -4 },
{ 35632, 10, -4 },
{ 26006, 10, -4 },
{ -7094, 10, -4 },
{ -23294, 10, -4 },
{ 175, 10, -4 },
{ -2094, 10, -4 },
{ -10564, 10, -4 },
{ -23294, 10, -4 },
{ -31394, 10, -4 },
{ 1209, 10, -3 },
{ -2383, 10, -4 },
{ -13796, 10, -4 },
{ -17183, 10, -4 },
{ -28596, 10, -4 },
{ -2864, 10, -3 },
{ -35454, 10, -4 },
{ -40972, 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,
10,
16,
16,
17,
18,
19,
22,
24,
26,
26,
27,
28,
29,
30
},
aid2 {
20,
25,
20,
24,
15,
17,
18,
19,
22,
23,
23,
25,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 736, 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 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 '00000371E07B38006000000000000000000000000001600000003C60
8000000000000001D000001E04104000000C2CC5DE06B39792C8140AAC0325727470C2F8B9612A
3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000400004000000000
080000000000000000'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)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(o-tolylsulfony
l)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)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-(2-methylphenyl
)sulfonyl-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)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl
]-1-(2-methylphenyl)sulfonylpiperidine-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)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-methylp
henyl)sulfonylpiperidine-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)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-methylp
henyl)sulfonyl-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)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(o-tolylsulfony
l)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/C23H25N3O4S2/c1-16-7-3-4-9-21(16)32(28,29)26-14-6
-5-8-20(26)22(27)25-23-24-19(15-31-23)17-10-12-18(30-2)13-11-17/h3-4,7,9-13,15
,20H,5-6,8,14H2,1-2H3,(H,24,25,27)/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PHZNXLUFAOGZJS-HXUWFJFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "471.12864863"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25N3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=NC(=CS3)C4=CC=C
(C=C4)OC"
},
{
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 { 125, 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 "471.12864863"
}
},
count {
heavy-atom 32,
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
}
}
}