PC-Compounds ::= {
{
id {
id cid 59975252
},
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 {
s,
n,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21
},
aid2 {
7,
11,
5,
18,
19,
7,
12,
8,
9,
10,
13,
14,
7,
8,
15,
22,
13,
23,
14,
24,
12,
16,
17,
25,
26,
27,
28,
29,
20,
30,
21,
31,
32,
33,
34,
35,
36,
37,
21,
38,
39
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 6,
ltop 7,
lbottom 15,
right 8,
rtop 4,
rbottom 22,
parity any,
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 {
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 64519, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 72988, 10, -4 },
{ 70719, 10, -4 },
{ 62249, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 107249, 10, -4 },
{ 115719, 10, -4 },
{ 117988, 10, -4 },
{ 117988, 10, -4 },
{ 115719, 10, -4 },
{ 107249, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 11708, 10, -4 },
{ -5, 10, -1 },
{ -4387, 10, -4 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 366, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 866, 10, -3 },
{ -134, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 1232, 10, -3 },
{ 1366, 10, -3 },
{ -634, 10, -3 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ 866, 10, -3 },
{ -134, 10, -3 },
{ -10369, 10, -4 },
{ 903, 10, -3 },
{ -1903, 10, -3 },
{ 903, 10, -3 },
{ -1903, 10, -3 },
{ 9221, 10, -4 },
{ 1769, 10, -3 },
{ 1542, 10, -3 },
{ 1986, 10, -3 },
{ -1254, 10, -3 },
{ -1676, 10, -3 },
{ -1903, 10, -3 },
{ -1056, 10, -3 },
{ 56, 10, -3 },
{ 903, 10, -3 },
{ 676, 10, -3 },
{ 1176, 10, -3 },
{ -444, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
4,
5,
5,
6,
9,
10,
11,
11,
12,
16,
17,
20
},
aid2 {
7,
11,
7,
12,
9,
10,
13,
14,
8,
13,
14,
12,
16,
17,
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 { 371, 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 '00000371E07B00004000000000000000000000000001600000003060
0000000000005801F400001C04000000000C08815E0432C1B3081008A4032462440083F0A0610A
3848983C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000
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-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-N,N-dimethyl-anil
ine"
},
{
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-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-N,N-dimethylanili
ne"
},
{
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-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-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-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-N,N-dimethylanili
ne"
},
{
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-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]-N,N-dimethyl-anil
ine"
},
{
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-[2-(1,3-benzothiazol-2-yl)prop-1-enyl]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/C18H18N2S/c1-13(12-14-8-10-15(11-9-14)20(2)3)18-1
9-16-6-4-5-7-17(16)21-18/h4-12H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YIYQYKLVKXHKRP-UHFFFAOYSA-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 "294.11906976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H18N2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "294.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CC1=CC=C(C=C1)N(C)C)C2=NC3=CC=CC=C3S2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CC1=CC=C(C=C1)N(C)C)C2=NC3=CC=CC=C3S2"
},
{
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 "294.11906976"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}