PC-Compounds ::= {
{
id {
id cid 56642861
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
9,
18,
19,
20,
24,
8,
14,
6,
19,
37,
21,
8,
9,
10,
12,
13,
11,
25,
15,
16,
15,
26,
14,
27,
17,
28,
29,
30,
31,
32,
33,
34,
19,
35,
36,
21,
22,
38,
23,
39,
24,
40,
41
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 21,
rtop 20,
rbottom 38,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 73192, 10, -4 },
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 89372, 10, -4 },
{ 86282, 10, -4 },
{ 76282, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 69331, 10, -4 },
{ 23284, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 69522, 10, -4 },
{ 77991, 10, -4 },
{ 75722, 10, -4 },
{ 66082, 10, -4 },
{ 70067, 10, -4 },
{ 77991, 10, -4 },
{ 86651, 10, -4 },
{ 95269, 10, -4 },
{ 89926, 10, -4 },
{ 72638, 10, -4 }
},
y {
{ -15021, 10, -4 },
{ 4979, 10, -4 },
{ 35857, 10, -4 },
{ -45021, 10, -4 },
{ 4979, 10, -4 },
{ 14979, 10, -4 },
{ -30021, 10, -4 },
{ -40021, 10, -4 },
{ -25021, 10, -4 },
{ -24674, 10, -4 },
{ -29813, 10, -4 },
{ -45367, 10, -4 },
{ -30021, 10, -4 },
{ -40021, 10, -4 },
{ -40229, 10, -4 },
{ -24779, 10, -4 },
{ -45021, 10, -4 },
{ -10021, 10, -4 },
{ -21, 10, -4 },
{ 29979, 10, -4 },
{ 19979, 10, -4 },
{ 35857, 10, -4 },
{ 45367, 10, -4 },
{ 45367, 10, -4 },
{ -18475, 10, -4 },
{ -51567, 10, -4 },
{ -26921, 10, -4 },
{ -4335, 10, -3 },
{ -19422, 10, -4 },
{ -21659, 10, -4 },
{ -30137, 10, -4 },
{ -5039, 10, -3 },
{ -48121, 10, -4 },
{ -39652, 10, -4 },
{ -15847, 10, -4 },
{ -8944, 10, -4 },
{ 1879, 10, -4 },
{ 16879, 10, -4 },
{ 33941, 10, -4 },
{ 50383, 10, -4 },
{ 50383, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
7,
7,
7,
8,
9,
10,
11,
12,
13,
20,
22,
23
},
aid2 {
20,
24,
8,
14,
8,
9,
10,
12,
13,
11,
15,
15,
14,
22,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 46, 10, 1 }
},
{
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 1
},
{
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 '00000371E07B30004000000000000000000000000001200000003C40
00000000000000B1FC00001E04180000000C0CE5DE06B2C5F26A1448A803BD73D404928820252A
301A9839366CD80C26F2E4B59B86392CE4D811E8E9879880C00E08000200000200001000040000
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 "2-[(2,6-dimethyl-4-quinolyl)sulfanyl]-N-[(E)-2-furylmethyl
eneamino]acetamide"
},
{
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 "2-[(2,6-dimethyl-4-quinolinyl)thio]-N-[(E)-2-furanylmethyl
ideneamino]acetamide"
},
{
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 "2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(E)
-furan-2-ylmethylideneamino]acetamide"
},
{
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 "2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(E)-furan-2-ylmet
hylideneamino]acetamide"
},
{
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 "2-(2,6-dimethylquinolin-4-yl)sulfanyl-N-[(E)-furan-2-ylmet
hylideneamino]ethanamide"
},
{
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 "2-[(2,6-dimethyl-4-quinolyl)thio]-N-[(E)-2-furfurylideneam
ino]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H17N3O2S/c1-12-5-6-16-15(8-12)17(9-13(2)20-16)
24-11-18(22)21-19-10-14-4-3-7-23-14/h3-10H,11H2,1-2H3,(H,21,22)/b19-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HGUXNVMJWVMTQC-VXLYETTFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "339.10414797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C(N=C2C=C1)C)SCC(=O)NN=CC3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C(N=C2C=C1)C)SCC(=O)N/N=C/C3=CC=CO3"
},
{
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 { 928, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.10414797"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}