PC-Compounds ::= {
{
id {
id cid 24825239
},
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 {
cl,
s,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
10,
11,
11,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
9,
11,
14,
5,
16,
17,
12,
14,
7,
8,
9,
10,
13,
9,
22,
10,
23,
24,
12,
18,
19,
15,
25,
15,
26,
27,
28,
29,
30,
31,
32,
20,
33,
21,
34,
21,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 13,
ltop 6,
lbottom 25,
right 15,
rtop 26,
rbottom 14,
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 {
{ 77619, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 79519, 10, -4 },
{ 64519, 10, -4 },
{ 65719, 10, -4 },
{ 107249, 10, -4 },
{ 115719, 10, -4 },
{ 117988, 10, -4 },
{ 117988, 10, -4 },
{ 115719, 10, -4 },
{ 107249, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 1232, 10, -3 },
{ 11708, 10, -4 },
{ -5, 10, -1 },
{ -4387, 10, -4 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 866, 10, -3 },
{ -134, 10, -3 },
{ -5, 10, -1 },
{ 366, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ -634, 10, -3 },
{ 866, 10, -3 },
{ -134, 10, -3 },
{ 903, 10, -3 },
{ -1903, 10, -3 },
{ -1903, 10, -3 },
{ -10369, 10, -4 },
{ 903, 10, -3 },
{ -1676, 10, -3 },
{ -1903, 10, -3 },
{ -1056, 10, -3 },
{ 56, 10, -3 },
{ 903, 10, -3 },
{ 676, 10, -3 },
{ 1986, 10, -3 },
{ -1254, 10, -3 },
{ 1176, 10, -3 },
{ -444, 10, -3 }
},
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,
7,
8,
11,
11,
12,
18,
19,
20
},
aid2 {
11,
14,
12,
14,
7,
8,
9,
10,
9,
10,
12,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 374, 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 3
},
{
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 '00000371C07B00004400000000000000000000000001600000003060
0000000000005801F400001C06000000000C0A815E2432C1B3081008A4032462440083F0A0610F
3848983C3866980820A2E19391842008608000E8C8071080000E08000000020101001000000004
020200000000000000'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-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-3-chloro-N,N-dimeth
yl-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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-3-chloro-N,N-dime
thylaniline"
},
{
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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-3-chloro-<
I>N,N-dimethylaniline"
},
{
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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-3-chloro-N,N-dime
thylaniline"
},
{
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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-3-chloranyl-N,N-d
imethyl-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-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-3-chloro-phenyl]-d
imethyl-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/C17H15ClN2S/c1-20(2)13-9-7-12(14(18)11-13)8-10-17
-19-15-5-3-4-6-16(15)21-17/h3-11H,1-2H3/b10-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZMMKCFADIUYHHW-CSKARUKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 54, 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 "314.0644474"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H15ClN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "314.8"
},
{
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)C=CC2=NC3=CC=CC=C3S2)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)/C=C/C2=NC3=CC=CC=C3S2)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 "314.0644474"
}
},
count {
heavy-atom 21,
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
}
}
}