PC-Compounds ::= {
{
id {
id cid 60115882
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
4,
9,
4,
7,
8,
16,
21,
22,
5,
6,
23,
24,
10,
25,
26,
9,
11,
13,
27,
28,
12,
14,
15,
17,
29,
18,
30,
31,
32,
33,
19,
34,
20,
35,
19,
20,
18,
36,
39,
37,
38,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 59674, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 112619, 10, -4 },
{ 112619, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 60953, 10, -4 },
{ 65741, 10, -4 },
{ 58396, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 14631, 10, -4 },
{ 107249, 10, -4 },
{ 115719, 10, -4 },
{ 117988, 10, -4 },
{ 117988, 10, -4 },
{ 115719, 10, -4 },
{ 107249, 10, -4 }
},
y {
{ -9194, 10, -4 },
{ 69, 10, -2 },
{ -9807, 10, -4 },
{ -1147, 10, -4 },
{ -1147, 10, -4 },
{ -9807, 10, -4 },
{ 3853, 10, -4 },
{ 16405, 10, -4 },
{ -6147, 10, -4 },
{ -9807, 10, -4 },
{ 8853, 10, -4 },
{ -11147, 10, -4 },
{ 18468, 10, -4 },
{ -18468, 10, -4 },
{ -1147, 10, -4 },
{ -9807, 10, -4 },
{ 3853, 10, -4 },
{ -6147, 10, -4 },
{ -18468, 10, -4 },
{ -1147, 10, -4 },
{ -18468, 10, -4 },
{ -1147, 10, -4 },
{ 973, 10, -4 },
{ 4959, 10, -4 },
{ -11928, 10, -4 },
{ -15913, 10, -4 },
{ 22602, 10, -4 },
{ 17279, 10, -4 },
{ 15053, 10, -4 },
{ -17347, 10, -4 },
{ 12401, 10, -4 },
{ 19746, 10, -4 },
{ 24534, 10, -4 },
{ -23837, 10, -4 },
{ 4222, 10, -4 },
{ 6953, 10, -4 },
{ -23837, 10, -4 },
{ 4222, 10, -4 },
{ -9247, 10, -4 },
{ -21568, 10, -4 },
{ -23837, 10, -4 },
{ -15368, 10, -4 },
{ -4247, 10, -4 },
{ 4222, 10, -4 },
{ 1953, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
7,
7,
9,
10,
10,
11,
12,
14,
15,
16,
16,
17
},
aid2 {
4,
9,
4,
7,
9,
11,
12,
14,
15,
17,
18,
19,
20,
19,
20,
18
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 338, 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 2
},
{
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 5
},
{
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
0000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A
3848D83C3864980820A2E09191842008608000E8C8071080800E08000000000001001000000000
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-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,N-dimet
hyl-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-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,N-dimet
hylaniline"
},
{
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-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,
N-dimethylaniline"
},
{
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-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,N-dimet
hylaniline"
},
{
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-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,N-dimet
hyl-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 "[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl]-d
imethyl-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/C19H23N2S/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11
-15-9-12-16(13-10-15)20(2)3/h5-10,12-13H,4,11,14H2,1-3H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SUQMIGFGQFTPQT-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 { 52, 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 "311.15819492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H23N2S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "311.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[N+]1=C(SC2=CC=CC=C21)CCC3=CC=C(C=C3)N(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 "CC[N+]1=C(SC2=CC=CC=C21)CCC3=CC=C(C=C3)N(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 { 354, 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 "311.15819492"
}
},
count {
heavy-atom 22,
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
}
}
}