PC-Compounds ::= {
{
id {
id cid 4909736
},
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
},
element {
s,
f,
f,
o,
n,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
14,
14,
15,
17,
17,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
24,
24
},
aid2 {
16,
17,
23,
25,
20,
11,
12,
16,
7,
14,
27,
13,
10,
12,
19,
20,
33,
16,
34,
35,
13,
15,
15,
18,
26,
20,
28,
29,
30,
31,
32,
21,
22,
23,
36,
24,
37,
25,
25,
38
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 62731, 10, -4 },
{ 78609, 10, -4 },
{ 75519, 10, -4 },
{ 49641, 10, -4 },
{ 3732, 10, -3 },
{ 46551, 10, -4 },
{ 72242, 10, -4 },
{ 59641, 10, -4 },
{ 65519, 10, -4 },
{ 70519, 10, -4 },
{ 62429, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 70519, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 56532, 10, -4 },
{ 84506, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 76719, 10, -4 },
{ 70519, 10, -4 },
{ 64319, 10, -4 },
{ 31951, 10, -4 },
{ 73531, 10, -4 },
{ 76849, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 }
},
y {
{ 566, 10, -4 },
{ -49434, 10, -4 },
{ -59434, 10, -4 },
{ -19434, 10, -4 },
{ 16444, 10, -4 },
{ 43556, 10, -4 },
{ 34045, 10, -4 },
{ 25955, 10, -4 },
{ -19434, 10, -4 },
{ 16444, 10, -4 },
{ 13354, 10, -4 },
{ 25955, 10, -4 },
{ 34045, 10, -4 },
{ 49434, 10, -4 },
{ 43556, 10, -4 },
{ 10566, 10, -4 },
{ -4434, 10, -4 },
{ 59434, 10, -4 },
{ -29434, 10, -4 },
{ -14434, 10, -4 },
{ -34434, 10, -4 },
{ -34434, 10, -4 },
{ -44434, 10, -4 },
{ -44434, 10, -4 },
{ -49434, 10, -4 },
{ 45472, 10, -4 },
{ 45472, 10, -4 },
{ 1393, 10, -4 },
{ -551, 10, -3 },
{ 59434, 10, -4 },
{ 65634, 10, -4 },
{ 59434, 10, -4 },
{ -16334, 10, -4 },
{ 729, 10, -3 },
{ 17503, 10, -4 },
{ -31334, 10, -4 },
{ -31334, 10, -4 },
{ -47534, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
8,
8,
10,
13,
14,
19,
19,
21,
22,
23,
24
},
aid2 {
12,
16,
7,
14,
13,
10,
12,
16,
15,
15,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 477, 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 3
},
{
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 5
},
{
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 '00000371C073A180400000000000000000000000000162C000003000
0000000000000001F000001F0418000000080885D708B3D096EB1008AA012772740092D40B6102
B01DB9203064988868A2C0D9D194A408609C02C8C8071000000000000000000000000000000000
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 "2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-y
l]sulfanyl]-N-(3,4-difluorophenyl)acetamide"
},
{
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 "2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-y
l]thio]-N-(3,4-difluorophenyl)acetamide"
},
{
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 "2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-tria
zol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide"
},
{
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 "2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-y
l]sulfanyl]-N-(3,4-difluorophenyl)acetamide"
},
{
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 "2-[[4-azanyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-
yl]sulfanyl]-N-[3,4-bis(fluoranyl)phenyl]ethanamide"
},
{
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 "2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-y
l]thio]-N-(3,4-difluorophenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H13F2N7OS/c1-7-4-11(20-19-7)13-21-22-14(23(13)
17)25-6-12(24)18-8-2-3-9(15)10(16)5-8/h2-5H,6,17H2,1H3,(H,18,24)(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QZMPMGOEPPYICN-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "365.08703556"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H13F2N7OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.36"
},
{
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(=NN1)C2=NN=C(N2N)SCC(=O)NC3=CC(=C(C=C3)F)F"
},
{
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(=NN1)C2=NN=C(N2N)SCC(=O)NC3=CC(=C(C=C3)F)F"
},
{
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 { 14, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "365.08703556"
}
},
count {
heavy-atom 25,
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
}
}
}