PC-Compounds ::= {
{
id {
id cid 54691671
},
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
},
element {
s,
s,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
11,
11,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
20,
20,
20,
21,
21,
24,
24,
24,
25,
25,
25
},
aid2 {
10,
12,
12,
20,
14,
41,
22,
23,
9,
22,
27,
13,
23,
34,
26,
10,
11,
14,
12,
26,
17,
18,
21,
18,
19,
24,
17,
19,
25,
28,
29,
30,
23,
31,
32,
22,
33,
35,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
triple,
double,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 10, -4 },
{ 61656, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 101279, 10, -4 },
{ 3732, 10, -3 },
{ 116279, 10, -4 },
{ 116279, 10, -4 },
{ 106279, 10, -4 },
{ 106279, 10, -4 },
{ 121279, 10, -4 },
{ 76279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 86279, 10, -4 },
{ 121279, 10, -4 },
{ 121279, 10, -4 },
{ 5855, 10, -3 },
{ 3732, 10, -3 },
{ 103179, 10, -4 },
{ 103179, 10, -4 },
{ 127479, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 23291, 10, -4 },
{ 88179, 10, -4 },
{ 11591, 10, -3 },
{ 124379, 10, -4 },
{ 126648, 10, -4 },
{ 126648, 10, -4 },
{ 124379, 10, -4 },
{ 11591, 10, -3 },
{ 31951, 10, -4 }
},
y {
{ -4256, 10, -4 },
{ 3792, 10, -4 },
{ -16208, 10, -4 },
{ 13792, 10, -4 },
{ 3792, 10, -4 },
{ 13792, 10, -4 },
{ -13529, 10, -4 },
{ 30849, 10, -4 },
{ 8792, 10, -4 },
{ -1208, 10, -4 },
{ 11839, 10, -4 },
{ 3792, 10, -4 },
{ -13529, 10, -4 },
{ -6208, 10, -4 },
{ -22189, 10, -4 },
{ -4869, 10, -4 },
{ -4869, 10, -4 },
{ -22189, 10, -4 },
{ -13529, 10, -4 },
{ -4869, 10, -4 },
{ -1208, 10, -4 },
{ 8792, 10, -4 },
{ -4869, 10, -4 },
{ -30849, 10, -4 },
{ 3792, 10, -4 },
{ 21344, 10, -4 },
{ 19992, 10, -4 },
{ 501, 10, -4 },
{ -27558, 10, -4 },
{ -13529, 10, -4 },
{ -6989, 10, -4 },
{ -10974, 10, -4 },
{ -4308, 10, -4 },
{ -18898, 10, -4 },
{ -33949, 10, -4 },
{ -36219, 10, -4 },
{ -27749, 10, -4 },
{ 692, 10, -4 },
{ 9161, 10, -4 },
{ 6892, 10, -4 },
{ -19308, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
9,
9,
10,
11,
13,
13,
14,
15,
15,
16,
16,
21
},
aid2 {
10,
12,
9,
22,
10,
11,
14,
12,
17,
18,
21,
18,
19,
17,
19,
22
}
}
}
}
}
},
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 { 649, 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 6
},
{
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 3
},
{
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 4
},
{
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 '00000371C07B30006000000000000000000000000001200000003040
0000000000004001C000001E04100800000C0C85D800B2C182C002089C0625525000A30180212A
10008814006CC808A622E0919184700C66D401E8D90F9080400E00000240000000000000048000
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-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)s
ulfanyl]-N-(3,5-dimethylphenyl)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-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)t
hio]-N-(3,5-dimethylphenyl)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-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin
-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)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-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)s
ulfanyl]-N-(3,5-dimethylphenyl)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-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyr
idin-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)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-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)
thio]-N-(3,5-dimethylphenyl)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/C18H15N3O3S2/c1-9-3-10(2)5-11(4-9)20-15(24)8-25-1
8-12(7-19)16-17(26-18)13(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,2
3)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AMFFFVAVIRUWRZ-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 { 26, 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 "385.05548370"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H15N3O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC(=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC(=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)C"
},
{
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 { 156, 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 "385.05548370"
}
},
count {
heavy-atom 26,
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
}
}
}