PC-Compounds ::= {
{
id {
id cid 54765446
},
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
},
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,
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
}
},
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,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
3,
4,
7,
16,
22,
26,
15,
33,
34,
10,
12,
15,
22,
44,
22,
25,
11,
15,
35,
13,
36,
37,
14,
38,
39,
14,
40,
41,
42,
43,
17,
18,
20,
45,
21,
46,
20,
21,
23,
47,
48,
24,
49,
50,
27,
51,
52,
26,
28,
56,
53,
54,
55,
29,
30,
31,
57,
32,
58,
33,
59,
33,
60,
61,
62,
63
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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 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,
58,
59,
60,
61,
62,
63
},
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 },
{ 91682, 10, -4 },
{ 83022, 10, -4 },
{ 100343, 10, -4 },
{ 57041, 10, -4 },
{ 91682, 10, -4 },
{ 100343, 10, -4 },
{ 46215, 10, -4 },
{ 41215, 10, -4 },
{ 100343, 10, -4 },
{ 42147, 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 },
{ 102463, 10, -4 },
{ 106449, 10, -4 },
{ 95668, 10, -4 },
{ 87697, 10, -4 },
{ 106449, 10, -4 },
{ 102463, 10, -4 },
{ 65702, 10, -4 },
{ 77653, 10, -4 },
{ 105712, 10, -4 },
{ 77653, 10, -4 },
{ 105712, 10, -4 },
{ 85577, 10, -4 },
{ 89562, 10, -4 },
{ 106449, 10, -4 },
{ 102463, 10, -4 },
{ 94143, 10, -4 },
{ 100343, 10, -4 },
{ 106543, 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 {
{ 125, 10, -2 },
{ 26567, 10, -4 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -26066, 10, -4 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 12555, 10, -4 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 225, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ 10476, 10, -4 },
{ 19136, 10, -4 },
{ -425, 10, -2 },
{ 134, 10, -3 },
{ -675, 10, -3 },
{ 295, 10, -4 },
{ -15885, 10, -4 },
{ -8841, 10, -4 },
{ -16931, 10, -4 },
{ -27111, 10, -4 },
{ 213, 10, -2 },
{ 43326, 10, -4 },
{ 36423, 10, -4 },
{ 21674, 10, -4 },
{ 28577, 10, -4 },
{ 4725, 10, -3 },
{ 4725, 10, -3 },
{ 36423, 10, -4 },
{ 43326, 10, -4 },
{ 337, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -26423, 10, -4 },
{ -33326, 10, -4 },
{ -33577, 10, -4 },
{ -26674, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 19784, 10, -4 },
{ -6102, 10, -4 },
{ 5311, 10, -4 },
{ -20901, 10, -4 },
{ -9489, 10, -4 },
{ -20945, 10, -4 },
{ -2776, 10, -3 },
{ -33278, 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,
19,
25,
28,
28,
29,
30,
31,
32
},
aid2 {
22,
26,
22,
25,
15,
17,
18,
20,
21,
20,
21,
26,
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 { 759, 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 8
},
{
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
3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E30000000000000006000000000
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)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(4-propylphenyl
)sulfonyl-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-(4-propylphenyl
)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-(4-propylphenyl)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-(4-propylp
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-(4-propylp
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-(4-propylphenyl
)sulfonyl-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/C25H29N3O4S2/c1-3-6-18-8-14-21(15-9-18)34(30,31)2
8-16-5-4-7-23(28)24(29)27-25-26-22(17-33-25)19-10-12-20(32-2)13-11-19/h8-15,17
,23H,3-7,16H2,1-2H3,(H,26,27,29)/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XJYFAQRRMUXSRE-HSZRJFAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "499.15994876"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29N3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=CC=C(C=C1)S(=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 "CCCC1=CC=C(C=C1)S(=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 "499.15994876"
}
},
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
}
}
}