PC-Compounds ::= {
{
id {
id cid 52848397
},
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
15,
6,
7,
5,
7,
23,
6,
11,
12,
9,
10,
14,
17,
10,
23,
24,
15,
25,
16,
26,
14,
18,
19,
27,
16,
28,
29,
30,
31,
20,
32,
21,
33,
22,
34,
22,
35,
36
},
order {
single,
single,
single,
single,
double,
triple,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 10,
lbottom 17,
right 14,
rtop 13,
rbottom 27,
parity same,
type planar
},
planar {
left 9,
ltop 7,
lbottom 23,
right 10,
rtop 8,
rbottom 24,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 81279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 76279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 86279, 10, -4 },
{ 76279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 61279, 10, -4 },
{ 91279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 101279, 10, -4 },
{ 106279, 10, -4 },
{ 76279, 10, -4 },
{ 82479, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 73179, 10, -4 },
{ 23291, 10, -4 },
{ 61279, 10, -4 },
{ 55079, 10, -4 },
{ 61279, 10, -4 },
{ 88179, 10, -4 },
{ 88179, 10, -4 },
{ 104379, 10, -4 },
{ 104379, 10, -4 },
{ 112479, 10, -4 }
},
y {
{ 1866, 10, -3 },
{ 613, 10, -4 },
{ 16708, 10, -4 },
{ 25981, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ 1866, 10, -3 },
{ -134, 10, -3 },
{ -1732, 10, -3 },
{ -1732, 10, -3 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ -866, 10, -3 },
{ -25981, 10, -4 },
{ -866, 10, -3 },
{ -25981, 10, -4 },
{ -866, 10, -3 },
{ -1732, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 2486, 10, -3 },
{ -754, 10, -3 },
{ -2269, 10, -3 },
{ 56, 10, -3 },
{ -246, 10, -3 },
{ -866, 10, -3 },
{ -1486, 10, -3 },
{ -3135, 10, -3 },
{ -3291, 10, -4 },
{ -3135, 10, -3 },
{ -3291, 10, -4 },
{ -1732, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
6,
11,
12,
13,
13,
15,
18,
19,
20,
21
},
aid2 {
6,
7,
5,
7,
6,
11,
12,
15,
16,
18,
19,
16,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 527, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C07B00004400000000000000000000000001600000003060
0000000000005801F400001C06000000000C0A815E2032C1B2081008B40724624400A3F0A0610F
3848983C30669808A0A2E19391842008608000E8C8071080000E00020000020001000004000004
000200000000000000'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 "(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phen
yl-penta-2,4-dienenitrile"
},
{
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 "(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phen
ylpenta-2,4-dienenitrile"
},
{
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 "(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4
-methyl-5-phenylpenta-2,4-dienenitrile"
},
{
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 "(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phen
ylpenta-2,4-dienenitrile"
},
{
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 "(2Z,4Z)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-4-methyl-5-p
henyl-penta-2,4-dienenitrile"
},
{
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 "(2Z,4Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-methyl-5-phen
yl-penta-2,4-dienenitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H13ClN2S/c1-13(9-14-5-3-2-4-6-14)10-15(12-21)1
9-22-17-11-16(20)7-8-18(17)23-19/h2-11H,1H3/b13-9-,15-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SCTGWURBCUBKGK-VIYDEIPASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 61, 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 "336.0487973"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H13ClN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CC1=CC=CC=C1)C=C(C#N)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 "2021.05.07"
},
value sval "C/C(=C/C1=CC=CC=C1)/C=C(/C#N)\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 "2021.05.07"
},
value fval { 649, 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 "336.0487973"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}