PC-Compounds ::= {
{
id {
id cid 5927555
},
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
},
element {
s,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
10,
10,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
7,
11,
9,
9,
10,
21,
8,
11,
17,
19,
20,
11,
17,
8,
9,
12,
13,
14,
22,
23,
24,
15,
25,
16,
26,
18,
27,
18,
28,
29,
30,
31,
32,
33,
34,
35,
36
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 11,
right 17,
rtop 29,
rbottom 5,
parity opposite,
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
},
conformers {
{
x {
{ 2923, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 4232, 10, -3 },
{ 40455, 10, -4 },
{ 26443, 10, -4 },
{ 3732, 10, -3 },
{ 45411, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3232, 10, -3 },
{ 54921, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3051, 10, -3 },
{ 2866, 10, -3 },
{ 44523, 10, -4 },
{ 46333, 10, -4 },
{ 23291, 10, -4 },
{ 53005, 10, -4 },
{ 60818, 10, -4 },
{ 56837, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 26866, 10, -4 },
{ 2866, 10, -3 },
{ 50187, 10, -4 },
{ 47044, 10, -4 },
{ 38859, 10, -4 },
{ 41317, 10, -4 },
{ 49977, 10, -4 },
{ 51349, 10, -4 }
},
y {
{ 698, 10, -3 },
{ -13897, 10, -4 },
{ -13897, 10, -4 },
{ 16491, 10, -4 },
{ 34762, 10, -4 },
{ 24581, 10, -4 },
{ 1103, 10, -4 },
{ 698, 10, -3 },
{ -8897, 10, -4 },
{ -23897, 10, -4 },
{ 16491, 10, -4 },
{ 389, 10, -3 },
{ -28897, 10, -4 },
{ -28897, 10, -4 },
{ -38897, 10, -4 },
{ -38897, 10, -4 },
{ 33717, 10, -4 },
{ -43897, 10, -4 },
{ 43897, 10, -4 },
{ 26672, 10, -4 },
{ -10797, 10, -4 },
{ -2006, 10, -4 },
{ 1974, 10, -4 },
{ 9787, 10, -4 },
{ -25797, 10, -4 },
{ -25797, 10, -4 },
{ -41997, 10, -4 },
{ -41997, 10, -4 },
{ 38733, 10, -4 },
{ -50097, 10, -4 },
{ 41376, 10, -4 },
{ 49561, 10, -4 },
{ 46419, 10, -4 },
{ 23028, 10, -4 },
{ 21656, 10, -4 },
{ 30316, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
7,
10,
10,
13,
14,
15,
16
},
aid2 {
7,
11,
8,
11,
8,
13,
14,
15,
16,
18,
18
}
}
}
}
}
},
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 { 355, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 4
},
{
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 '00000371E073A0004000000000000000000000000001600000003000
0000000000000001C000001E0410000000080881D60433D193C81008AC012573740082F0A9650A
380998153864C888203AE0D191842188609402C8C9671000000000000000000000000000000000
000000000000000000'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-[(Z)-dimethylaminomethyleneamino]-4-methyl-N-phenyl-thia
zole-5-carboxamide"
},
{
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-[(Z)-dimethylaminomethylideneamino]-4-methyl-N-phenyl-5-
thiazolecarboxamide"
},
{
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-[(Z)-dimethylaminomethylideneamino]-4-methyl-N
-phenyl-1,3-thiazole-5-carboxamide"
},
{
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-[(Z)-dimethylaminomethylideneamino]-4-methyl-N-phenyl-1,
3-thiazole-5-carboxamide"
},
{
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-[(Z)-dimethylaminomethylideneamino]-4-methyl-N-phenyl-1,
3-thiazole-5-carboxamide"
},
{
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-[(Z)-dimethylaminomethyleneamino]-4-methyl-N-phenyl-thia
zole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H16N4OS/c1-10-12(20-14(16-10)15-9-18(2)3)13(19
)17-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,19)/b15-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YUCOSNPWCIXKKP-DHDCSXOGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "288.10448232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H16N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.37"
},
{
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(SC(=N1)N=CN(C)C)C(=O)NC2=CC=CC=C2"
},
{
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(SC(=N1)/N=C\N(C)C)C(=O)NC2=CC=CC=C2"
},
{
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 { 858, 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 "288.10448232"
}
},
count {
heavy-atom 20,
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
}
}
}