PC-Compounds ::= {
{
id {
id cid 54693363
},
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
},
element {
s,
s,
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
18,
18,
19,
19,
20,
20,
23,
24,
24,
26,
26,
26
},
aid2 {
15,
22,
18,
22,
21,
26,
16,
23,
40,
25,
11,
16,
31,
17,
25,
38,
17,
22,
11,
12,
27,
28,
29,
30,
13,
14,
19,
32,
20,
33,
17,
23,
18,
34,
35,
21,
36,
21,
37,
24,
25,
39,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
42,
43
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 146279, 10, -4 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 55443, 10, -4 },
{ 106279, 10, -4 },
{ 101279, 10, -4 },
{ 116279, 10, -4 },
{ 121279, 10, -4 },
{ 121279, 10, -4 },
{ 45981, 10, -4 },
{ 86279, 10, -4 },
{ 45981, 10, -4 },
{ 76279, 10, -4 },
{ 131279, 10, -4 },
{ 131279, 10, -4 },
{ 136279, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 151279, 10, -4 },
{ 100453, 10, -4 },
{ 107356, 10, -4 },
{ 107105, 10, -4 },
{ 100202, 10, -4 },
{ 88179, 10, -4 },
{ 118179, 10, -4 },
{ 118179, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 134379, 10, -4 },
{ 134379, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 31951, 10, -4 },
{ 14591, 10, -3 },
{ 154379, 10, -4 },
{ 156648, 10, -4 }
},
y {
{ 13818, 10, -4 },
{ 5771, 10, -4 },
{ -2021, 10, -3 },
{ 5771, 10, -4 },
{ 2577, 10, -3 },
{ -4229, 10, -4 },
{ -1155, 10, -3 },
{ -4229, 10, -4 },
{ -2277, 10, -4 },
{ -2021, 10, -3 },
{ -1155, 10, -3 },
{ -2021, 10, -3 },
{ -2887, 10, -3 },
{ -1155, 10, -3 },
{ 1077, 10, -3 },
{ -289, 10, -3 },
{ 771, 10, -4 },
{ -289, 10, -3 },
{ -2887, 10, -3 },
{ -1155, 10, -3 },
{ -2021, 10, -3 },
{ 5771, 10, -4 },
{ 1577, 10, -3 },
{ 1077, 10, -3 },
{ 771, 10, -4 },
{ -2887, 10, -3 },
{ -22331, 10, -4 },
{ -26316, 10, -4 },
{ -9429, 10, -4 },
{ -5444, 10, -4 },
{ -16919, 10, -4 },
{ -3424, 10, -3 },
{ -6181, 10, -4 },
{ -501, 10, -3 },
{ -8996, 10, -4 },
{ -3424, 10, -3 },
{ -6181, 10, -4 },
{ -1043, 10, -3 },
{ 1387, 10, -3 },
{ 2887, 10, -3 },
{ -3197, 10, -3 },
{ -3424, 10, -3 },
{ -2577, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
9,
12,
12,
13,
14,
15,
15,
19,
20,
23,
24
},
aid2 {
15,
22,
17,
25,
17,
22,
13,
14,
19,
20,
17,
23,
21,
21,
24,
25
}
}
}
}
}
},
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 { 552, 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 7
},
{
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 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 '00000371E07B38006000000000000000000000000001600000003040
0000000000004001C000001E04100800000C04C5DA06B3B792C81608AC022372740082F9A96128
380998842E48C88C2622C4B91B8470202ED713C8B90790C0800E20000000000000004000000000
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-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfany
l]-N-[2-(4-methoxyphenyl)ethyl]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-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N
-[2-(4-methoxyphenyl)ethyl]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-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-
2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]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-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)su
lfanyl]-N-[2-(4-methoxyphenyl)ethyl]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 "N-[2-(4-methoxyphenyl)ethyl]-2-[(7-oxidanyl-5-oxidanyliden
e-4H-[1,3]thiazolo[4,5-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 "2021.10.14"
},
value sval "2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-
N-[2-(4-methoxyphenyl)ethyl]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/C17H17N3O4S2/c1-24-11-4-2-10(3-5-11)6-7-18-14(23)
9-25-17-20-16-15(26-17)12(21)8-13(22)19-16/h2-5,8H,6-7,9H2,1H3,(H,18,23)(H2,19
,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FICVPGHLAOAHHB-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 { 22, 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 "391.06604838"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H17N3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "391.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)CCNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)CCNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O"
},
{
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 { 154, 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 "391.06604838"
}
},
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
}
}
}