PC-Compounds ::= {
{
id {
id cid 47205103
},
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
},
element {
s,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
12,
13,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20
},
aid2 {
13,
14,
15,
20,
11,
9,
11,
25,
10,
13,
7,
12,
28,
18,
10,
11,
21,
22,
12,
23,
24,
14,
16,
15,
26,
17,
18,
27,
19,
29,
30,
20,
31,
32
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 92665, 10, -4 },
{ 108356, 10, -4 },
{ 64712, 10, -4 },
{ 53122, 10, -4 },
{ 87665, 10, -4 },
{ 3309, 10, -3 },
{ 2309, 10, -3 },
{ 70064, 10, -4 },
{ 45691, 10, -4 },
{ 79575, 10, -4 },
{ 62633, 10, -4 },
{ 3618, 10, -3 },
{ 95755, 10, -4 },
{ 82665, 10, -4 },
{ 105266, 10, -4 },
{ 2809, 10, -3 },
{ 113356, 10, -4 },
{ 2, 10, 0 },
{ 121446, 10, -4 },
{ 118356, 10, -4 },
{ 65179, 10, -4 },
{ 72975, 10, -4 },
{ 50577, 10, -4 },
{ 4278, 10, -3 },
{ 51833, 10, -4 },
{ 79021, 10, -4 },
{ 2809, 10, -3 },
{ 36734, 10, -4 },
{ 113356, 10, -4 },
{ 14103, 10, -4 },
{ 127343, 10, -4 },
{ 122, 10, -1 }
},
y {
{ 912, 10, -3 },
{ -12992, 10, -4 },
{ 12992, 10, -4 },
{ 12, 10, -3 },
{ -6269, 10, -4 },
{ -5789, 10, -4 },
{ -5789, 10, -4 },
{ -3481, 10, -4 },
{ 6811, 10, -4 },
{ -391, 10, -4 },
{ 321, 10, -3 },
{ 3721, 10, -4 },
{ -391, 10, -4 },
{ 912, 10, -3 },
{ -3481, 10, -4 },
{ 9599, 10, -4 },
{ 2397, 10, -4 },
{ 3721, 10, -4 },
{ -3481, 10, -4 },
{ -12992, 10, -4 },
{ -7298, 10, -4 },
{ -8955, 10, -4 },
{ 10628, 10, -4 },
{ 12286, 10, -4 },
{ -5944, 10, -4 },
{ 14136, 10, -4 },
{ 15799, 10, -4 },
{ -10805, 10, -4 },
{ 8597, 10, -4 },
{ 5637, 10, -4 },
{ -1565, 10, -4 },
{ -18008, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
5,
5,
6,
6,
7,
10,
12,
15,
16,
17,
19
},
aid2 {
13,
14,
15,
20,
10,
13,
7,
12,
18,
14,
16,
17,
18,
19,
20
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 344, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C073B000400000000000000000000000000162C480000000
0000000000000001F800001E0418000000080CE5D606BC8592EB1448AE01BD77D40492FCA067AA
3818B9B5BE6CD80E66BAA4F5FB979D28E4DE11B8E9869811020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(2-furyl)thiazol-4-yl]-N-(1H-pyrazol-5-ylmethyl)aceta
mide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(2-furanyl)-4-thiazolyl]-N-(1H-pyrazol-5-ylmethyl)ace
tamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-(1H-py
razol-5-ylmethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-(1H-pyrazol-5-ylmeth
yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-(1H-pyrazol-5-ylmeth
yl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[2-(2-furyl)thiazol-4-yl]-N-(1H-pyrazol-5-ylmethyl)aceta
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H12N4O2S/c18-12(14-7-9-3-4-15-17-9)6-10-8-20-1
3(16-10)11-2-1-5-19-11/h1-5,8H,6-7H2,(H,14,18)(H,15,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LEOMPCCDMIDMRI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 8, 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 "288.06809681"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H12N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=COC(=C1)C2=NC(=CS2)CC(=O)NCC3=CC=NN3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=COC(=C1)C2=NC(=CS2)CC(=O)NCC3=CC=NN3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 112, 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 "288.06809681"
}
},
count {
heavy-atom 20,
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
}
}
}