PC-Compounds ::= {
{
id {
id cid 26208946
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
13,
13,
14,
14,
15,
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,
29,
12,
18,
18,
20,
35,
9,
10,
13,
11,
12,
14,
28,
17,
15,
30,
16,
31,
16,
32,
33,
34,
20,
21,
22,
24,
36,
23,
37,
25,
25,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 59422, 10, -4 },
{ 27845, 10, -4 },
{ 60809, 10, -4 },
{ 63326, 10, -4 },
{ 46783, 10, -4 },
{ 44026, 10, -4 },
{ 46844, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 59405, 10, -4 },
{ 49917, 10, -4 },
{ 50474, 10, -4 },
{ 53548, 10, -4 },
{ 57178, 10, -4 },
{ 40696, 10, -4 },
{ 37622, 10, -4 },
{ 54104, 10, -4 },
{ 44327, 10, -4 },
{ 24771, 10, -4 },
{ 57735, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 64415, 10, -4 },
{ 40781, 10, -4 },
{ 6324, 10, -3 },
{ 3654, 10, -3 },
{ 42421, 10, -4 },
{ 30671, 10, -4 },
{ 22865, 10, -4 },
{ 18871, 10, -4 },
{ 63635, 10, -4 },
{ 55829, 10, -4 },
{ 51835, 10, -4 }
},
y {
{ -9432, 10, -4 },
{ 33835, 10, -4 },
{ 44482, 10, -4 },
{ 8515, 10, -4 },
{ -48105, 10, -4 },
{ -14405, 10, -4 },
{ 3191, 10, -4 },
{ -35058, 10, -4 },
{ -3201, 10, -3 },
{ -45058, 10, -4 },
{ -40058, 10, -4 },
{ -22505, 10, -4 },
{ -30058, 10, -4 },
{ -50058, 10, -4 },
{ -35058, 10, -4 },
{ -45058, 10, -4 },
{ -19432, 10, -4 },
{ -6325, 10, -4 },
{ 20127, 10, -4 },
{ 10611, 10, -4 },
{ 27547, 10, -4 },
{ 22223, 10, -4 },
{ 31739, 10, -4 },
{ 37062, 10, -4 },
{ 39159, 10, -4 },
{ 43351, 10, -4 },
{ 53998, 10, -4 },
{ -40058, 10, -4 },
{ -53998, 10, -4 },
{ -23858, 10, -4 },
{ -56258, 10, -4 },
{ -31958, 10, -4 },
{ -48158, 10, -4 },
{ -23084, 10, -4 },
{ 4491, 10, -4 },
{ 26247, 10, -4 },
{ 17622, 10, -4 },
{ 45058, 10, -4 },
{ 45256, 10, -4 },
{ 4925, 10, -3 },
{ 41445, 10, -4 },
{ 55904, 10, -4 },
{ 59898, 10, -4 },
{ 52093, 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
},
aid1 {
1,
1,
5,
5,
6,
6,
8,
8,
8,
9,
10,
12,
13,
14,
15,
19,
19,
21,
22,
23,
24
},
aid2 {
17,
18,
10,
11,
12,
18,
9,
10,
13,
11,
14,
17,
15,
16,
16,
21,
22,
24,
23,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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
0000000000005801FC00001E04100000000C0CC5DE06BFD7F2C99408AC033577740082F8A9752A
3909D9B53E6CD88C27F2E4FD9B8431286DD117C8E9A7BAE8DC8E80000108000200000000021000
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-(1H-indol-3-yl)thiazol-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-(1H-indol-3-yl)-2-thiazolyl]-3,5-dimethoxybenzamide"
},
{
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-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3,5-d
imethoxybenzamide"
},
{
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-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzam
ide"
},
{
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-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3,5-dimethoxy-benza
mide"
},
{
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-(1H-indol-3-yl)thiazol-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/C20H17N3O3S/c1-25-13-7-12(8-14(9-13)26-2)19(24)23
-20-22-18(11-27-20)16-10-21-17-6-4-3-5-15(16)17/h3-11,21H,1-2H3,(H,22,23,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NFTFUTQWNKBSKP-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 { 39, 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 "379.09906259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.4"
},
{
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=CNC4=CC=CC=C43)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=CNC4=CC=CC=C43)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 { 105, 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 "379.09906259"
}
},
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
}
}
}