PC-Compounds ::= {
{
id {
id cid 15944887
},
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,
44,
45,
46,
47,
48,
49
},
element {
s,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
28,
30,
30,
31,
31,
32
},
aid2 {
26,
29,
10,
11,
12,
12,
19,
38,
26,
28,
29,
32,
8,
9,
12,
33,
10,
13,
11,
14,
15,
16,
17,
34,
18,
35,
20,
36,
21,
37,
20,
39,
21,
40,
22,
24,
41,
42,
23,
43,
25,
26,
27,
44,
27,
45,
46,
29,
30,
31,
47,
32,
48,
49
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 73672, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 81719, 10, -4 },
{ 8839, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 8839, 10, -3 },
{ 8339, 10, -3 },
{ 9839, 10, -3 },
{ 10339, 10, -3 },
{ 9839, 10, -3 },
{ 5203, 10, -3 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 6069, 10, -3 },
{ 14643, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 78678, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 55321, 10, -4 },
{ 41291, 10, -4 },
{ 10149, 10, -3 },
{ 10959, 10, -3 },
{ 10149, 10, -3 }
},
y {
{ 32241, 10, -4 },
{ -42646, 10, -4 },
{ -7646, 10, -4 },
{ -7646, 10, -4 },
{ 18302, 10, -4 },
{ 42993, 10, -4 },
{ -22646, 10, -4 },
{ -27646, 10, -4 },
{ -27646, 10, -4 },
{ -37646, 10, -4 },
{ -37646, 10, -4 },
{ -12646, 10, -4 },
{ -223, 10, -2 },
{ -223, 10, -2 },
{ -42993, 10, -4 },
{ -42993, 10, -4 },
{ -27438, 10, -4 },
{ -27438, 10, -4 },
{ 2354, 10, -4 },
{ -37855, 10, -4 },
{ -37855, 10, -4 },
{ 7354, 10, -4 },
{ 17354, 10, -4 },
{ 7354, 10, -4 },
{ 22354, 10, -4 },
{ 22354, 10, -4 },
{ 17354, 10, -4 },
{ 25673, 10, -4 },
{ 34333, 10, -4 },
{ 25673, 10, -4 },
{ 34333, 10, -4 },
{ 42993, 10, -4 },
{ -19546, 10, -4 },
{ -161, 10, -2 },
{ -161, 10, -2 },
{ -49193, 10, -4 },
{ -49193, 10, -4 },
{ -10747, 10, -4 },
{ -24318, 10, -4 },
{ -24318, 10, -4 },
{ -40975, 10, -4 },
{ -40975, 10, -4 },
{ 4254, 10, -4 },
{ 4254, 10, -4 },
{ 28554, 10, -4 },
{ 20454, 10, -4 },
{ 20303, 10, -4 },
{ 34333, 10, -4 },
{ 48362, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
6,
8,
8,
9,
9,
10,
11,
13,
14,
15,
16,
17,
18,
19,
19,
22,
23,
24,
25,
28,
28,
30,
31
},
aid2 {
26,
29,
26,
28,
29,
32,
10,
13,
11,
14,
15,
16,
17,
18,
20,
21,
20,
21,
22,
24,
23,
25,
27,
27,
29,
30,
31,
32
}
}
}
}
}
},
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 { 656, 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 5
},
{
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 1
},
{
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 3
},
{
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 '00000371E07B30004000000000000000000000000001600000003C68
C102000000005891FC00001E04100000000D0CC1DE043CC7B2C81408AC033577540083F8A4713A
3808D8353E7C980C66F2E4B59B963828E4D411E8E807BAC8E08E80000040000800000000008000
100000000000000000'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 "N-(3-thiazolo[5,4-b]pyridin-2-ylphenyl)-9H-xanthene-9-carb
oxamide"
},
{
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 "N-[3-(2-thiazolo[5,4-b]pyridinyl)phenyl]-9H-xanthene-9-car
boxamide"
},
{
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 "N-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-9
H-xanthene-9-carboxamide"
},
{
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 "N-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-9H-xanthene
-9-carboxamide"
},
{
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-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-9H-xanthene
-9-carboxamide"
},
{
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 "N-(3-thiazolo[5,4-b]pyridin-2-ylphenyl)-9H-xanthene-9-carb
oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H17N3O2S/c30-24(23-18-9-1-3-12-21(18)31-22-13-
4-2-10-19(22)23)28-17-8-5-7-16(15-17)25-29-20-11-6-14-27-26(20)32-25/h1-15,23H
,(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BYHBKQJVCFNNRU-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 { 54, 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 "435.10414797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H17N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "435.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)NC4=CC=CC(=C4)C5=NC6=C(
S5)N=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)NC4=CC=CC(=C4)C5=NC6=C(
S5)N=CC=C6"
},
{
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 { 924, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "435.10414797"
}
},
count {
heavy-atom 32,
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
}
}
}