PC-Compounds ::= {
{
id {
id cid 58828192
},
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
},
element {
cl,
s,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
8,
8,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19
},
aid2 {
18,
7,
9,
6,
16,
17,
7,
8,
7,
10,
11,
12,
13,
9,
14,
15,
12,
20,
13,
21,
22,
23,
18,
24,
19,
25,
26,
27,
28,
29,
30,
31,
19,
32
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 101279, 10, -4 },
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 91279, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 106279, 10, -4 },
{ 106279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 10091, 10, -3 },
{ 109379, 10, -4 },
{ 111648, 10, -4 },
{ 111648, 10, -4 },
{ 109379, 10, -4 },
{ 10091, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -8047, 10, -4 },
{ -0, 10, 0 },
{ 8047, 10, -4 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1403, 10, -3 },
{ -1403, 10, -3 },
{ 1403, 10, -3 },
{ -1403, 10, -3 },
{ 162, 10, -2 },
{ -162, 10, -2 },
{ -1176, 10, -3 },
{ -1403, 10, -3 },
{ -556, 10, -3 },
{ 556, 10, -3 },
{ 1403, 10, -3 },
{ 1176, 10, -3 },
{ -81, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
6,
6,
8,
8,
9,
10,
11,
14,
15,
18
},
aid2 {
7,
9,
7,
8,
10,
11,
12,
13,
9,
14,
15,
12,
13,
18,
19,
19
}
}
}
}
}
},
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 { 305, 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 "2021.10.14"
},
value ival 3
},
{
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 2
},
{
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 '00000371C07300004400000000000000000000000001600000003060
0000000000005801F400001C06000000000C0A815E2432C1B3081008A4032462440083F0A0610F
3848983C3866980820A2E19391842008608000E8C8071080000E08020000020001001004000004
000200000000000000'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 "4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethyl-aniline"
},
{
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 "4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline"
},
{
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 "4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimet
hylaniline"
},
{
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 "4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline"
},
{
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 "4-(5-chloranyl-1,3-benzothiazol-2-yl)-N,N-dimethyl-aniline"
},
{
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 "[4-(5-chloro-1,3-benzothiazol-2-yl)phenyl]-dimethyl-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/C15H13ClN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-9-1
1(16)5-8-14(13)19-15/h3-9H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JTJKNVJLPWBSFH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "288.0487973"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H13ClN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "288.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)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 { 444, 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 "288.0487973"
}
},
count {
heavy-atom 19,
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
}
}
}