PC-Compounds ::= {
{
id {
id cid 67893447
},
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
s,
n,
n,
c,
c,
c,
c,
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
20,
21,
4,
5,
10,
20,
22,
6,
27,
28,
7,
29,
30,
8,
31,
32,
9,
33,
34,
11,
35,
36,
12,
37,
38,
13,
14,
15,
39,
40,
16,
41,
42,
18,
43,
19,
44,
45,
46,
47,
48,
49,
50,
18,
19,
20,
51,
52,
22,
23,
24,
25,
53,
26,
54,
26,
55,
56
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 82619, 10, -4 },
{ 122619, 10, -4 },
{ 122619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 127619, 10, -4 },
{ 127619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 91793, 10, -4 },
{ 98695, 10, -4 },
{ 98695, 10, -4 },
{ 91793, 10, -4 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 106542, 10, -4 },
{ 113445, 10, -4 },
{ 106793, 10, -4 },
{ 113695, 10, -4 },
{ 113695, 10, -4 },
{ 106793, 10, -4 },
{ 128445, 10, -4 },
{ 121542, 10, -4 },
{ 121542, 10, -4 },
{ 128445, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 122249, 10, -4 },
{ 130719, 10, -4 },
{ 132988, 10, -4 },
{ 132988, 10, -4 },
{ 130719, 10, -4 },
{ 122249, 10, -4 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 8047, 10, -4 },
{ 0, 10, 0 },
{ -8047, 10, -4 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ -1732, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ -1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ -25981, 10, -4 },
{ 25981, 10, -4 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 0, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -10781, 10, -4 },
{ -14766, 10, -4 },
{ 14766, 10, -4 },
{ 10781, 10, -4 },
{ -654, 10, -3 },
{ -2554, 10, -4 },
{ 2554, 10, -4 },
{ 654, 10, -3 },
{ -19441, 10, -4 },
{ -23426, 10, -4 },
{ 23426, 10, -4 },
{ 19441, 10, -4 },
{ -152, 10, -2 },
{ -11215, 10, -4 },
{ 11215, 10, -4 },
{ 152, 10, -2 },
{ 1403, 10, -3 },
{ -1403, 10, -3 },
{ -29081, 10, -4 },
{ -3135, 10, -3 },
{ -22881, 10, -4 },
{ 22881, 10, -4 },
{ 3135, 10, -3 },
{ 29081, 10, -4 },
{ 1403, 10, -3 },
{ -1403, 10, -3 },
{ 162, 10, -2 },
{ -162, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
10,
10,
13,
14,
17,
17,
21,
21,
22,
23,
24,
25
},
aid2 {
20,
21,
20,
22,
13,
14,
18,
19,
18,
19,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 37, 10, 1 }
},
{
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 10
},
{
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 '00000371E07B00004000000000000000000000000001600000003060
0000000000005801F400001C04000000000C08C15E0432C1B3081008A4032462440083F0A0610A
3848983C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000
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 "4-(1,3-benzothiazol-2-yl)-N,N-dipentyl-aniline"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N,N-dipentylaniline"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N,N-dipentylaniline"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N,N-dipentylaniline"
},
{
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 "4-(1,3-benzothiazol-2-yl)-N,N-dipentyl-aniline"
},
{
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 "diamyl-[4-(1,3-benzothiazol-2-yl)phenyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H30N2S/c1-3-5-9-17-25(18-10-6-4-2)20-15-13-19(
14-16-20)23-24-21-11-7-8-12-22(21)26-23/h7-8,11-16H,3-6,9-10,17-18H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ONJJHUAOSWZJRE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.21297014"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H30N2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCN(CCCCC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCN(CCCCC)C1=CC=C(C=C1)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 "2021.05.07"
},
value fval { 444, 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 "366.21297014"
}
},
count {
heavy-atom 26,
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
}
}
}