PC-Compounds ::= {
{
id {
id cid 9600409
},
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
},
element {
cl,
cl,
cl,
s,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
26
},
aid2 {
22,
25,
27,
11,
15,
8,
21,
9,
11,
13,
10,
11,
14,
10,
14,
12,
16,
17,
15,
28,
29,
30,
18,
31,
19,
32,
22,
33,
22,
34,
21,
23,
24,
35,
36,
25,
37,
26,
38,
27,
27,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 5,
right 14,
rtop 9,
rbottom 29,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 80282, 10, -4 },
{ 60719, 10, -4 },
{ 84851, 10, -4 },
{ 66389, 10, -4 },
{ 75388, 10, -4 },
{ 65878, 10, -4 },
{ 69479, 10, -4 },
{ 65878, 10, -4 },
{ 6, 10, 0 },
{ 75388, 10, -4 },
{ 5, 10, 0 },
{ 84851, 10, -4 },
{ 62788, 10, -4 },
{ 90687, 10, -4 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 6999, 10, -3 },
{ 7308, 10, -3 },
{ 3, 10, 0 },
{ 76681, 10, -4 },
{ 60208, 10, -4 },
{ 73591, 10, -4 },
{ 57118, 10, -4 },
{ 6381, 10, -3 },
{ 86777, 10, -4 },
{ 56723, 10, -4 },
{ 96887, 10, -4 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 319, 10, -2 },
{ 319, 10, -2 },
{ 76897, 10, -4 },
{ 78554, 10, -4 },
{ 82746, 10, -4 },
{ 5606, 10, -3 },
{ 51054, 10, -4 }
},
y {
{ -35678, 10, -4 },
{ 4018, 10, -3 },
{ 44338, 10, -4 },
{ -43725, 10, -4 },
{ -1135, 10, -4 },
{ -30678, 10, -4 },
{ -43768, 10, -4 },
{ -10646, 10, -4 },
{ -27588, 10, -4 },
{ -35678, 10, -4 },
{ -40678, 10, -4 },
{ -35678, 10, -4 },
{ -27631, 10, -4 },
{ -18077, 10, -4 },
{ -35678, 10, -4 },
{ -27018, 10, -4 },
{ -44338, 10, -4 },
{ -27018, 10, -4 },
{ -44338, 10, -4 },
{ 15807, 10, -4 },
{ 6296, 10, -4 },
{ -35678, 10, -4 },
{ 23238, 10, -4 },
{ 17886, 10, -4 },
{ 32749, 10, -4 },
{ 27396, 10, -4 },
{ 34828, 10, -4 },
{ -21738, 10, -4 },
{ -16788, 10, -4 },
{ -35678, 10, -4 },
{ -21648, 10, -4 },
{ -49708, 10, -4 },
{ -21648, 10, -4 },
{ -49708, 10, -4 },
{ 141, 10, -3 },
{ 9207, 10, -4 },
{ 21949, 10, -4 },
{ 13278, 10, -4 },
{ 28685, 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 {
4,
4,
6,
6,
6,
7,
7,
9,
12,
12,
13,
16,
17,
18,
19,
20,
20,
23,
24,
25,
26
},
aid2 {
11,
15,
9,
11,
13,
10,
11,
10,
16,
17,
15,
18,
19,
22,
22,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 52, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371C07B2000460000000000000000000000000162C000003060
0000000016000001F400001E06040000000C0AE5DE26BD91971C1808A4033467640082F0AD711F
B849DA6C387E98886EE2C19B119430086CC003C8C82790C0A00E04000020000000040800004000
000008000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b]thiazol-5-yl]-N-[(3
,4-dichlorophenyl)methoxy]methanimine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3
,4-dichlorophenyl)methoxy]methanimine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol
-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-
N-[(3,4-dichlorophenyl)methoxy]methanimine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-
N-[(3,4-dichlorophenyl)methoxy]methanimine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-[6-(4-chlorophenyl)imidazo[2,1-b]thiazol-5-yl]methylen
e-(3,4-dichlorobenzyl)oxy-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-2
7-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZQWBOKJVVYNKTL-AUEPDCJTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 73, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "434.976666"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H12Cl3N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2=C(N3C=CSC3=N2)C=NOCC4=CC(=C(C=C4)Cl)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2=C(N3C=CSC3=N2)/C=N/OCC4=CC(=C(C=C4)Cl)Cl)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 671, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "434.976666"
}
},
count {
heavy-atom 27,
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
}
}
}