PC-Compounds ::= {
{
id {
id cid 53377450
},
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
},
element {
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,
c,
c,
h,
h,
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,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
19,
19,
19,
21,
21,
22,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
17,
18,
23,
26,
24,
27,
20,
10,
11,
32,
16,
18,
18,
20,
37,
9,
10,
28,
29,
11,
12,
30,
31,
14,
13,
33,
15,
16,
15,
34,
35,
17,
36,
20,
21,
22,
24,
38,
23,
39,
25,
25,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
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,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 61105, 10, -4 },
{ 55714, 10, -4 },
{ 24067, 10, -4 },
{ 46215, 10, -4 },
{ 112375, 10, -4 },
{ 75887, 10, -4 },
{ 62038, 10, -4 },
{ 112375, 10, -4 },
{ 102913, 10, -4 },
{ 118211, 10, -4 },
{ 102913, 10, -4 },
{ 94252, 10, -4 },
{ 85592, 10, -4 },
{ 94252, 10, -4 },
{ 85592, 10, -4 },
{ 76932, 10, -4 },
{ 67796, 10, -4 },
{ 66105, 10, -4 },
{ 48025, 10, -4 },
{ 52092, 10, -4 },
{ 3808, 10, -3 },
{ 53903, 10, -4 },
{ 49836, 10, -4 },
{ 34013, 10, -4 },
{ 3989, 10, -3 },
{ 51646, 10, -4 },
{ 2, 10, 0 },
{ 117749, 10, -4 },
{ 109865, 10, -4 },
{ 12282, 10, -3 },
{ 12282, 10, -3 },
{ 114301, 10, -4 },
{ 94252, 10, -4 },
{ 94252, 10, -4 },
{ 80223, 10, -4 },
{ 66507, 10, -4 },
{ 65682, 10, -4 },
{ 34436, 10, -4 },
{ 60069, 10, -4 },
{ 37369, 10, -4 },
{ 5731, 10, -3 },
{ 49124, 10, -4 },
{ 45982, 10, -4 },
{ 25664, 10, -4 },
{ 17478, 10, -4 },
{ 14336, 10, -4 }
},
y {
{ -17562, 10, -4 },
{ 35731, 10, -4 },
{ 21641, 10, -4 },
{ -6811, 10, -4 },
{ -38973, 10, -4 },
{ -1098, 10, -3 },
{ 234, 10, -4 },
{ -22878, 10, -4 },
{ -25926, 10, -4 },
{ -30926, 10, -4 },
{ -35926, 10, -4 },
{ -20926, 10, -4 },
{ -25926, 10, -4 },
{ -40926, 10, -4 },
{ -35926, 10, -4 },
{ -20926, 10, -4 },
{ -24993, 10, -4 },
{ -8901, 10, -4 },
{ 10415, 10, -4 },
{ 1279, 10, -4 },
{ 1146, 10, -3 },
{ 18505, 10, -4 },
{ 2764, 10, -3 },
{ 20596, 10, -4 },
{ 28686, 10, -4 },
{ 44866, 10, -4 },
{ 30776, 10, -4 },
{ -19786, 10, -4 },
{ -17209, 10, -4 },
{ -35073, 10, -4 },
{ -26778, 10, -4 },
{ -44866, 10, -4 },
{ -14726, 10, -4 },
{ -47126, 10, -4 },
{ -39026, 10, -4 },
{ -31058, 10, -4 },
{ 525, 10, -3 },
{ 6444, 10, -4 },
{ 17857, 10, -4 },
{ 3435, 10, -3 },
{ 47388, 10, -4 },
{ 5053, 10, -3 },
{ 42344, 10, -4 },
{ 33298, 10, -4 },
{ 3644, 10, -3 },
{ 28255, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
9,
9,
11,
12,
13,
14,
16,
19,
19,
21,
22,
23,
24
},
aid2 {
17,
18,
16,
18,
11,
12,
14,
13,
15,
15,
17,
21,
22,
24,
23,
25,
25
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 511, 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 2
},
{
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 5
},
{
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 '00000371E07B3000400000000000000000000000000162C000003060
0000000000005801D000001E04100000000C0CC5DE06B3D792C81408AC032572740082F8A9652A
390988B53E6CD88C27B2E4BD9B8431286DD117C8E9A7BAE8DC8E08000308000200001000061000
040000000000000000'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-indolin-5-ylthiazol-2-yl)-3,5-dimethoxy-benzamide"
},
{
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-(2,3-dihydro-1H-indol-5-yl)-2-thiazolyl]-3,5-dimethox
ybenzamide"
},
{
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-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazol
-2-yl]-3,5-dimethoxybenzamide"
},
{
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-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazol-2-yl]-3,5-dim
ethoxybenzamide"
},
{
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-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazol-2-yl]-3,5-dim
ethoxy-benzamide"
},
{
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-indolin-5-ylthiazol-2-yl)-3,5-dimethoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H19N3O3S/c1-25-15-8-14(9-16(10-15)26-2)19(24)2
3-20-22-18(11-27-20)12-3-4-17-13(7-12)5-6-21-17/h3-4,7-11,21H,5-6H2,1-2H3,(H,2
2,23,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HSGZKBHZXBMCRD-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 { 37, 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 "381.11471265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)NCC4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)NCC4)OC"
},
{
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 { 101, 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 "381.11471265"
}
},
count {
heavy-atom 27,
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
}
}
}