PC-Compounds ::= {
{
id {
id cid 644597
},
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
},
element {
s,
s,
s,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
26,
26,
26,
29,
29,
30
},
aid2 {
4,
5,
7,
18,
25,
26,
28,
29,
27,
13,
14,
10,
24,
45,
24,
25,
25,
27,
28,
48,
28,
30,
15,
31,
32,
16,
33,
34,
17,
35,
36,
17,
37,
38,
39,
40,
19,
20,
21,
41,
22,
42,
23,
43,
23,
44,
24,
27,
46,
47,
30,
49,
50
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
double,
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
},
conformers {
{
x {
{ 47589, 10, -4 },
{ 36711, 10, -4 },
{ 3618, 10, -3 },
{ 57589, 10, -4 },
{ 37589, 10, -4 },
{ 24955, 10, -4 },
{ 47589, 10, -4 },
{ 55679, 10, -4 },
{ 39499, 10, -4 },
{ 52589, 10, -4 },
{ 38968, 10, -4 },
{ 2309, 10, -3 },
{ 56249, 10, -4 },
{ 38929, 10, -4 },
{ 56249, 10, -4 },
{ 38929, 10, -4 },
{ 47589, 10, -4 },
{ 47589, 10, -4 },
{ 56249, 10, -4 },
{ 38929, 10, -4 },
{ 56249, 10, -4 },
{ 38929, 10, -4 },
{ 47589, 10, -4 },
{ 47589, 10, -4 },
{ 42589, 10, -4 },
{ 40778, 10, -4 },
{ 34901, 10, -4 },
{ 3309, 10, -3 },
{ 2809, 10, -3 },
{ 2, 10, 0 },
{ 5837, 10, -3 },
{ 62355, 10, -4 },
{ 32823, 10, -4 },
{ 36808, 10, -4 },
{ 62355, 10, -4 },
{ 5837, 10, -3 },
{ 36808, 10, -4 },
{ 32823, 10, -4 },
{ 51574, 10, -4 },
{ 43604, 10, -4 },
{ 61619, 10, -4 },
{ 33559, 10, -4 },
{ 61619, 10, -4 },
{ 33559, 10, -4 },
{ 61576, 10, -4 },
{ 45085, 10, -4 },
{ 45918, 10, -4 },
{ 45134, 10, -4 },
{ 2809, 10, -3 },
{ 14103, 10, -4 }
},
y {
{ 41659, 10, -4 },
{ -2182, 10, -3 },
{ -65781, 10, -4 },
{ 41659, 10, -4 },
{ 41659, 10, -4 },
{ -38, 10, -1 },
{ 51659, 10, -4 },
{ -4219, 10, -4 },
{ -4219, 10, -4 },
{ -13729, 10, -4 },
{ -48181, 10, -4 },
{ -56271, 10, -4 },
{ 56659, 10, -4 },
{ 56659, 10, -4 },
{ 66659, 10, -4 },
{ 66659, 10, -4 },
{ 71659, 10, -4 },
{ 31659, 10, -4 },
{ 26659, 10, -4 },
{ 26659, 10, -4 },
{ 16659, 10, -4 },
{ 16659, 10, -4 },
{ 11659, 10, -4 },
{ 1659, 10, -4 },
{ -13729, 10, -4 },
{ -30955, 10, -4 },
{ -39045, 10, -4 },
{ -56271, 10, -4 },
{ -71659, 10, -4 },
{ -65781, 10, -4 },
{ 50833, 10, -4 },
{ 57736, 10, -4 },
{ 57736, 10, -4 },
{ 50833, 10, -4 },
{ 65582, 10, -4 },
{ 72485, 10, -4 },
{ 72485, 10, -4 },
{ 65582, 10, -4 },
{ 76409, 10, -4 },
{ 76409, 10, -4 },
{ 29759, 10, -4 },
{ 29759, 10, -4 },
{ 13559, 10, -4 },
{ 13559, 10, -4 },
{ -2303, 10, -4 },
{ -35415, 10, -4 },
{ -27488, 10, -4 },
{ -48829, 10, -4 },
{ -77859, 10, -4 },
{ -67697, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
8,
8,
9,
9,
10,
12,
12,
18,
18,
19,
20,
21,
22,
29
},
aid2 {
28,
29,
10,
24,
24,
25,
25,
28,
30,
19,
20,
21,
22,
23,
23,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 677, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB000600000000000000000000000000162C000003C40
0000000000000001F000001E04184000000C00C5DB04BD9196EB100AAE0233777470D2F0BBF10A
B95DE83C3824988828A28099118420086899028888271080000E10000000000000002000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-[4-(1-piperidylsulfonyl)phenyl]-1H-1,2,4-triazol-3-y
l]sulfanyl]-N-thiazol-2-yl-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-[4-(1-piperidinylsulfonyl)phenyl]-1H-1,2,4-triazol-3
-yl]thio]-N-(2-thiazolyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-tri
azol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-
yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-
yl]sulfanyl]-N-(1,3-thiazol-2-yl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-piperidinosulfonylphenyl)-1H-1,2,4-triazol-3-yl]t
hio]-N-thiazol-2-yl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H20N6O3S3/c25-15(20-17-19-8-11-28-17)12-29-18-
21-16(22-23-18)13-4-6-14(7-5-13)30(26,27)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10,12
H2,(H,19,20,25)(H,21,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "STBDGRDQNSSTBD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "464.07590204"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H20N6O3S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "464.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=NN3)SCC(=O)NC4=NC=C
S4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=NN3)SCC(=O)NC4=NC=C
S4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 183, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "464.07590204"
}
},
count {
heavy-atom 30,
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
}
}
}