PC-Compounds ::= {
{
id {
id cid 54691657
},
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 {
br,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
12,
12,
14,
15,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
22,
22,
23,
24,
25,
25,
25
},
aid2 {
23,
11,
13,
13,
17,
14,
38,
16,
21,
10,
16,
27,
18,
21,
32,
26,
11,
12,
14,
13,
26,
15,
16,
28,
21,
29,
30,
20,
22,
20,
23,
25,
31,
24,
33,
24,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
triple,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 131279, 10, -4 },
{ 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 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 101279, 10, -4 },
{ 116279, 10, -4 },
{ 106279, 10, -4 },
{ 86279, 10, -4 },
{ 106279, 10, -4 },
{ 121279, 10, -4 },
{ 116279, 10, -4 },
{ 121279, 10, -4 },
{ 5855, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 103179, 10, -4 },
{ 88179, 10, -4 },
{ 103179, 10, -4 },
{ 119379, 10, -4 },
{ 11591, 10, -3 },
{ 124379, 10, -4 },
{ 126648, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ -13529, 10, -4 },
{ -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 },
{ -6208, 10, -4 },
{ -1208, 10, -4 },
{ 8792, 10, -4 },
{ -4869, 10, -4 },
{ -13529, 10, -4 },
{ -22189, 10, -4 },
{ -22189, 10, -4 },
{ -4869, 10, -4 },
{ -4869, 10, -4 },
{ -13529, 10, -4 },
{ -4869, 10, -4 },
{ -30849, 10, -4 },
{ 21344, 10, -4 },
{ 19992, 10, -4 },
{ -4308, 10, -4 },
{ -6989, 10, -4 },
{ -10974, 10, -4 },
{ -27558, 10, -4 },
{ -18898, 10, -4 },
{ 501, 10, -4 },
{ 501, 10, -4 },
{ -33949, 10, -4 },
{ -36219, 10, -4 },
{ -27749, 10, -4 },
{ -19308, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
7,
10,
10,
11,
12,
14,
15,
18,
18,
19,
19,
22,
23
},
aid2 {
11,
13,
10,
16,
11,
12,
14,
13,
15,
16,
20,
22,
20,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 665, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371C07B30006010000000000000000000000001200000003040
0000000000004001C000001E0450080001AC0C85D800B2C182C002089C0625525000A30180212A
14088814006CE808A622E0919184700C66D401E8DB1F9080000E00002040000080000000408000
010000000000000000'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 "N-(4-bromo-3-methyl-phenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H
-thieno[3,2-b]pyridin-2-yl)sulfanyl]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 "N-(4-bromo-3-methylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-
thieno[3,2-b]pyridin-2-yl)thio]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 "N-(4-bromo-3-methylphenyl)-2-[(3-cyano-7-hydroxy-5-
oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]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 "N-(4-bromo-3-methylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-
thieno[3,2-b]pyridin-2-yl)sulfanyl]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 "N-(4-bromanyl-3-methyl-phenyl)-2-[(3-cyano-7-oxidanyl-5-ox
idanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]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 "N-(4-bromo-3-methyl-phenyl)-2-[(3-cyano-7-hydroxy-5-keto-4
H-thieno[3,2-b]pyridin-2-yl)thio]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/C17H12BrN3O3S2/c1-8-4-9(2-3-11(8)18)20-14(24)7-25
-17-10(6-19)15-16(26-17)12(22)5-13(23)21-15/h2-5H,7H2,1H3,(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 "2021.05.07"
},
value sval "XEEQTGKZZPPEHE-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 { 29, 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 "448.95035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H12BrN3O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)Br"
},
{
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 { 156, 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 "448.95035"
}
},
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
}
}
}