PC-Compounds ::= {
{
id {
id cid 70394764
},
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,
57,
58,
59,
60,
61
},
element {
s,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
23,
24,
12,
15,
5,
7,
8,
23,
25,
6,
9,
30,
12,
31,
32,
10,
33,
34,
11,
35,
36,
37,
38,
39,
13,
40,
41,
14,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
16,
17,
18,
52,
19,
53,
20,
54,
20,
55,
21,
22,
56,
23,
57,
25,
26,
27,
28,
58,
29,
59,
29,
60,
61
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 6,
bottom 9,
below 30,
parity any,
type tetrahedral
},
planar {
left 21,
ltop 20,
lbottom 56,
right 22,
rtop 57,
rbottom 23,
parity opposite,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 137619, 10, -4 },
{ 46783, 10, -4 },
{ 127619, 10, -4 },
{ 122619, 10, -4 },
{ 142619, 10, -4 },
{ 142619, 10, -4 },
{ 122619, 10, -4 },
{ 152619, 10, -4 },
{ 152619, 10, -4 },
{ 112619, 10, -4 },
{ 157619, 10, -4 },
{ 157619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 130719, 10, -4 },
{ 128445, 10, -4 },
{ 121542, 10, -4 },
{ 136793, 10, -4 },
{ 143695, 10, -4 },
{ 143695, 10, -4 },
{ 136793, 10, -4 },
{ 117249, 10, -4 },
{ 119519, 10, -4 },
{ 127988, 10, -4 },
{ 158445, 10, -4 },
{ 151542, 10, -4 },
{ 151542, 10, -4 },
{ 158445, 10, -4 },
{ 106793, 10, -4 },
{ 113695, 10, -4 },
{ 152249, 10, -4 },
{ 160719, 10, -4 },
{ 162988, 10, -4 },
{ 162988, 10, -4 },
{ 160719, 10, -4 },
{ 152249, 10, -4 },
{ 95719, 10, -4 },
{ 95719, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 64519, 10, -4 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 24698, 10, -4 },
{ 799, 10, -3 },
{ -933, 10, -3 },
{ 8603, 10, -4 },
{ -933, 10, -3 },
{ -67, 10, -3 },
{ -1799, 10, -3 },
{ -67, 10, -3 },
{ -1799, 10, -3 },
{ -1799, 10, -3 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ -26651, 10, -4 },
{ 799, 10, -3 },
{ 799, 10, -3 },
{ -67, 10, -3 },
{ 16651, 10, -4 },
{ -67, 10, -3 },
{ 16651, 10, -4 },
{ 799, 10, -3 },
{ 799, 10, -3 },
{ 16651, 10, -4 },
{ 16651, 10, -4 },
{ 21651, 10, -4 },
{ 11651, 10, -4 },
{ 26651, 10, -4 },
{ 6651, 10, -4 },
{ 21651, 10, -4 },
{ 11651, 10, -4 },
{ -147, 10, -2 },
{ 1451, 10, -4 },
{ 5436, 10, -4 },
{ -20111, 10, -4 },
{ -24096, 10, -4 },
{ 5436, 10, -4 },
{ 1451, 10, -4 },
{ -1489, 10, -3 },
{ -2336, 10, -3 },
{ -2109, 10, -3 },
{ -1587, 10, -3 },
{ -11885, 10, -4 },
{ -6776, 10, -4 },
{ -279, 10, -3 },
{ -279, 10, -3 },
{ -6776, 10, -4 },
{ -29751, 10, -4 },
{ -3202, 10, -3 },
{ -23551, 10, -4 },
{ 489, 10, -3 },
{ 1336, 10, -3 },
{ 1109, 10, -3 },
{ -6039, 10, -4 },
{ 2202, 10, -3 },
{ -6039, 10, -4 },
{ 2202, 10, -3 },
{ 2621, 10, -4 },
{ 2202, 10, -3 },
{ 32851, 10, -4 },
{ 451, 10, -4 },
{ 24751, 10, -4 },
{ 8551, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
15,
15,
16,
17,
18,
19,
24,
24,
25,
26,
27,
28
},
aid2 {
23,
24,
23,
25,
9,
16,
17,
18,
19,
20,
20,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
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 { 471, 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 4
},
{
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 11
},
{
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 '00000371F07B20004000000000000000000000000001600000003060
0000000000005801F400001E04000000000C2CE1DE0632C7B3081408A4032462440083F8A0612A
3848983C3E6C980C26A2E4B19B863828E6C011E8E80790C0000E20000000000001004000000000
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-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]-N,N-dipr
opyl-butan-2-amine"
},
{
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-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-di
propyl-2-butanamine"
},
{
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-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]
-N,N-dipropylbutan-2-amine"
},
{
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-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-di
propylbutan-2-amine"
},
{
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-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]-N,N-di
propyl-butan-2-amine"
},
{
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 "[3-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]-1-methy
l-propyl]-dipropyl-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/C25H32N2OS/c1-4-17-27(18-5-2)20(3)16-19-28-22-13-
10-21(11-14-22)12-15-25-26-23-8-6-7-9-24(23)29-25/h6-15,20H,4-5,16-19H2,1-3H3/
b15-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BTCWXCHGFSPCDI-NTCAYCPXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 73, 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 "408.22353482"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H32N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CCC)C(C)CCOC1=CC=C(C=C1)C=CC2=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 "CCCN(CCC)C(C)CCOC1=CC=C(C=C1)/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 "2021.05.07"
},
value fval { 536, 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 "408.22353482"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}