PC-Compounds ::= {
{
id {
id cid 16030592
},
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,
50,
51
},
element {
s,
s,
o,
o,
o,
n,
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,
h,
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,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
23,
23,
23,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
31
},
aid2 {
20,
22,
22,
24,
17,
28,
31,
25,
10,
13,
32,
24,
25,
46,
9,
22,
24,
11,
12,
15,
17,
16,
19,
18,
20,
15,
16,
21,
33,
34,
18,
35,
38,
39,
40,
36,
37,
41,
42,
43,
25,
26,
27,
29,
44,
30,
45,
29,
30,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
48,
49,
50,
51
},
conformers {
{
x {
{ 81282, 10, -4 },
{ 90988, 10, -4 },
{ 55301, 10, -4 },
{ 131051, 10, -4 },
{ 120659, 10, -4 },
{ 55301, 10, -4 },
{ 104836, 10, -4 },
{ 99078, 10, -4 },
{ 105769, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 37817, 10, -4 },
{ 72622, 10, -4 },
{ 2, 10, 0 },
{ 89942, 10, -4 },
{ 118849, 10, -4 },
{ 100769, 10, -4 },
{ 114782, 10, -4 },
{ 112971, 10, -4 },
{ 128794, 10, -4 },
{ 126984, 10, -4 },
{ 117038, 10, -4 },
{ 132862, 10, -4 },
{ 140996, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 69331, 10, -4 },
{ 68636, 10, -4 },
{ 76607, 10, -4 },
{ 31618, 10, -4 },
{ 37889, 10, -4 },
{ 44017, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 106805, 10, -4 },
{ 132438, 10, -4 },
{ 101192, 10, -4 },
{ 113394, 10, -4 },
{ 139028, 10, -4 },
{ 140348, 10, -4 },
{ 147162, 10, -4 },
{ 141644, 10, -4 }
},
y {
{ 19896, 10, -4 },
{ 4951, 10, -4 },
{ 44896, 10, -4 },
{ -43851, 10, -4 },
{ 781, 10, -4 },
{ 14896, 10, -4 },
{ -6264, 10, -4 },
{ 18964, 10, -4 },
{ 11532, 10, -4 },
{ 19896, 10, -4 },
{ 29896, 10, -4 },
{ 1455, 10, -3 },
{ 19896, 10, -4 },
{ 30104, 10, -4 },
{ 35243, 10, -4 },
{ 19688, 10, -4 },
{ 34896, 10, -4 },
{ 29896, 10, -4 },
{ 455, 10, -3 },
{ 14896, 10, -4 },
{ 35138, 10, -4 },
{ 14896, 10, -4 },
{ -16444, 10, -4 },
{ 2872, 10, -4 },
{ -7309, 10, -4 },
{ -24535, 10, -4 },
{ -1749, 10, -3 },
{ -34715, 10, -4 },
{ -3367, 10, -3 },
{ -26625, 10, -4 },
{ -44896, 10, -4 },
{ 8696, 10, -4 },
{ 41442, 10, -4 },
{ 16567, 10, -4 },
{ 32996, 10, -4 },
{ 10147, 10, -4 },
{ 10147, 10, -4 },
{ 4478, 10, -4 },
{ -1649, 10, -4 },
{ 4622, 10, -4 },
{ 40495, 10, -4 },
{ 38258, 10, -4 },
{ 2978, 10, -3 },
{ -23886, 10, -4 },
{ -12474, 10, -4 },
{ -1128, 10, -3 },
{ -38686, 10, -4 },
{ -27273, 10, -4 },
{ -51062, 10, -4 },
{ -45544, 10, -4 },
{ -3873, 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,
aromatic
},
aid1 {
2,
2,
6,
6,
8,
8,
9,
10,
10,
11,
11,
12,
13,
14,
14,
17,
23,
23,
26,
27,
28,
28
},
aid2 {
22,
24,
10,
13,
9,
22,
24,
11,
12,
15,
17,
16,
18,
15,
16,
18,
26,
27,
29,
30,
29,
30
}
}
}
}
}
},
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 { 698, 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 8
},
{
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 6
},
{
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 '00000371E07BB0006000000000000000000000000001600000003060
8000000000000081D000001E04180000000C0C85D802B3D682C00408AE02A55270009209026522
190D8801064CC88C263AC4BD9B8431A874D113C8E9C798DCC2CE28000200000200005000040000
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-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]
-1,3,4-thiadiazol-2-yl]-4-methoxy-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-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylthio]-1,3
,4-thiadiazol-2-yl]-4-methoxybenzamide"
},
{
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-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)m
ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide"
},
{
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-[5-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]
-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide"
},
{
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-[5-[(6,8-dimethyl-4-oxidanylidene-1H-quinolin-2-yl)methy
lsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-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-[5-[(4-keto-6,8-dimethyl-1H-quinolin-2-yl)methylthio]-1,
3,4-thiadiazol-2-yl]-4-methoxy-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/C22H20N4O3S2/c1-12-8-13(2)19-17(9-12)18(27)10-15(
23-19)11-30-22-26-25-21(31-22)24-20(28)14-4-6-16(29-3)7-5-14/h4-10H,11H2,1-3H3
,(H,23,27)(H,24,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OMLSPBQMCHRVGO-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 "452.09768286"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20N4O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C2C(=C1)C(=O)C=C(N2)CSC3=NN=C(S3)NC(=O)C4=CC=C(C=C
4)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C2C(=C1)C(=O)C=C(N2)CSC3=NN=C(S3)NC(=O)C4=CC=C(C=C
4)OC)C"
},
{
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 { 147, 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 "452.09768286"
}
},
count {
heavy-atom 31,
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
}
}
}