PC-Compounds ::= {
{
id {
id cid 30278391
},
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
},
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,
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,
9,
9,
10,
11,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
21,
22,
23,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
23,
24,
17,
27,
18,
28,
25,
10,
11,
30,
12,
24,
24,
25,
38,
9,
10,
13,
11,
12,
14,
29,
23,
19,
31,
20,
32,
17,
18,
26,
21,
22,
25,
21,
22,
20,
33,
34,
35,
36,
37,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
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,
47
},
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 },
{ 44327, 10, -4 },
{ 50474, 10, -4 },
{ 37622, 10, -4 },
{ 54104, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 40696, 10, -4 },
{ 57178, 10, -4 },
{ 59405, 10, -4 },
{ 49917, 10, -4 },
{ 53548, 10, -4 },
{ 41253, 10, -4 },
{ 24771, 10, -4 },
{ 70586, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 3654, 10, -3 },
{ 6324, 10, -3 },
{ 64415, 10, -4 },
{ 40781, 10, -4 },
{ 47153, 10, -4 },
{ 39347, 10, -4 },
{ 35353, 10, -4 },
{ 30671, 10, -4 },
{ 22865, 10, -4 },
{ 18871, 10, -4 },
{ 69287, 10, -4 },
{ 76649, 10, -4 },
{ 71886, 10, -4 }
},
y {
{ -677, 10, -3 },
{ 36497, 10, -4 },
{ 47144, 10, -4 },
{ 11177, 10, -4 },
{ -45443, 10, -4 },
{ -11743, 10, -4 },
{ 5853, 10, -4 },
{ -32396, 10, -4 },
{ -29348, 10, -4 },
{ -42396, 10, -4 },
{ -37396, 10, -4 },
{ -19843, 10, -4 },
{ -27396, 10, -4 },
{ -47396, 10, -4 },
{ 4182, 10, -3 },
{ 22789, 10, -4 },
{ 34401, 10, -4 },
{ 39724, 10, -4 },
{ -32396, 10, -4 },
{ -42396, 10, -4 },
{ 24885, 10, -4 },
{ 30208, 10, -4 },
{ -1677, 10, -3 },
{ -3663, 10, -4 },
{ 13273, 10, -4 },
{ 51336, 10, -4 },
{ 46013, 10, -4 },
{ 45048, 10, -4 },
{ -37396, 10, -4 },
{ -51336, 10, -4 },
{ -21196, 10, -4 },
{ -53596, 10, -4 },
{ -29296, 10, -4 },
{ -45496, 10, -4 },
{ 20284, 10, -4 },
{ 28909, 10, -4 },
{ -20422, 10, -4 },
{ 7152, 10, -4 },
{ 53242, 10, -4 },
{ 57236, 10, -4 },
{ 49431, 10, -4 },
{ 47918, 10, -4 },
{ 51912, 10, -4 },
{ 44107, 10, -4 },
{ 38986, 10, -4 },
{ 43749, 10, -4 },
{ 5111, 10, -3 }
},
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,
15,
16,
16,
17,
18,
19
},
aid2 {
23,
24,
10,
11,
12,
24,
9,
10,
13,
11,
14,
23,
19,
20,
17,
18,
21,
22,
21,
22,
20
}
}
}
}
}
},
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 { 537, 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
3909D9B53E6CD88C27F2E4FD9B8431286DD117C8E9A7BAE8FC8EC0000108000A00008000021000
140000000000000000'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-4-methyl-b
enzamide"
},
{
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-dimethoxy-4-methylbe
nzamide"
},
{
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
imethoxy-4-methylbenzamide"
},
{
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-dimethoxy-4-met
hylbenzamide"
},
{
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-4-met
hyl-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-(1H-indol-3-yl)thiazol-2-yl]-3,5-dimethoxy-4-methyl-b
enzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H19N3O3S/c1-12-18(26-2)8-13(9-19(12)27-3)20(25
)24-21-23-17(11-28-21)15-10-22-16-7-5-4-6-14(15)16/h4-11,22H,1-3H3,(H,23,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DCXIDYYMEUIJRR-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 { 42, 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 "393.11471265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.5"
},
{
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=C(C=C1OC)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 "CC1=C(C=C(C=C1OC)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 "393.11471265"
}
},
count {
heavy-atom 28,
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
}
}
}