PC-Compounds ::= {
{
id {
id cid 59170017
},
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
},
element {
s,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
26
},
aid2 {
17,
18,
8,
9,
6,
7,
14,
10,
23,
24,
17,
19,
8,
27,
28,
12,
13,
29,
30,
10,
31,
32,
33,
34,
15,
16,
17,
15,
35,
16,
36,
37,
38,
39,
40,
41,
19,
20,
22,
21,
42,
25,
26,
25,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 121279, 10, -4 },
{ 101279, 10, -4 },
{ 146279, 10, -4 },
{ 55443, 10, -4 },
{ 106279, 10, -4 },
{ 91279, 10, -4 },
{ 116279, 10, -4 },
{ 131279, 10, -4 },
{ 136279, 10, -4 },
{ 71279, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 106279, 10, -4 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 151279, 10, -4 },
{ 151279, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 100453, 10, -4 },
{ 107356, 10, -4 },
{ 122105, 10, -4 },
{ 115202, 10, -4 },
{ 137105, 10, -4 },
{ 130202, 10, -4 },
{ 130453, 10, -4 },
{ 137356, 10, -4 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 111648, 10, -4 },
{ 109379, 10, -4 },
{ 10091, 10, -3 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 14591, 10, -3 },
{ 154379, 10, -4 },
{ 156648, 10, -4 },
{ 156648, 10, -4 },
{ 154379, 10, -4 },
{ 14591, 10, -3 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 20368, 10, -4 },
{ -5, 10, -1 },
{ 1232, 10, -3 },
{ -1366, 10, -3 },
{ 4273, 10, -4 },
{ 366, 10, -3 },
{ 1232, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ 1232, 10, -3 },
{ 20981, 10, -4 },
{ 366, 10, -3 },
{ 20981, 10, -4 },
{ 20981, 10, -4 },
{ 366, 10, -3 },
{ 1232, 10, -3 },
{ 1732, 10, -3 },
{ 7321, 10, -4 },
{ 2232, 10, -3 },
{ 1732, 10, -3 },
{ 2321, 10, -4 },
{ -2232, 10, -3 },
{ -5, 10, -1 },
{ 7321, 10, -4 },
{ 2232, 10, -3 },
{ 154, 10, -3 },
{ -2446, 10, -4 },
{ 5781, 10, -4 },
{ 9766, 10, -4 },
{ -2879, 10, -4 },
{ 1106, 10, -4 },
{ -15781, 10, -4 },
{ -19766, 10, -4 },
{ 2635, 10, -3 },
{ -1709, 10, -4 },
{ 17881, 10, -4 },
{ 2635, 10, -3 },
{ 24081, 10, -4 },
{ 2635, 10, -3 },
{ -1709, 10, -4 },
{ 28521, 10, -4 },
{ -3879, 10, -4 },
{ -2542, 10, -3 },
{ -2769, 10, -3 },
{ -1922, 10, -3 },
{ -81, 10, -2 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ 4221, 10, -4 },
{ 2769, 10, -3 },
{ 2542, 10, -3 },
{ 16951, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
7,
7,
11,
11,
12,
13,
18,
18,
19,
20,
21,
22
},
aid2 {
17,
18,
17,
19,
12,
13,
15,
16,
15,
16,
19,
20,
22,
21,
25,
25
}
}
}
}
}
},
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 { 414, 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 5
},
{
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 8
},
{
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 '00000371E07B20004000000000000000000000000001600000003060
0000000000005801F400001E04000000000C08E1DE0632C1B3081408A4032462440083F0A0610A
3848983C3864980A20A2E09191872008608000F8C8071080000E08000080000001001000010000
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 "N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-
1,3-benzothiazol-2-yl)aniline"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-
1,3-benzothiazol-2-yl)aniline"
},
{
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 "N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methy
l-4-(6-methyl-1,3-benzothiazol-2-yl)aniline"
},
{
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 "N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-
1,3-benzothiazol-2-yl)aniline"
},
{
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 "N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-
1,3-benzothiazol-2-yl)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 "dimethyl-[2-[2-[N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl
)anilino]ethoxy]ethyl]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/C21H27N3OS/c1-16-5-10-19-20(15-16)26-21(22-19)17-
6-8-18(9-7-17)24(4)12-14-25-13-11-23(2)3/h5-10,15H,11-14H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JZSHSFRDQKCDRV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "369.18748367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H27N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N(C)CCOCCN(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N(C)CCOCCN(C)C"
},
{
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 { 568, 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 "369.18748367"
}
},
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
}
}
}