PC-Compounds ::= {
{
id {
id cid 26181564
},
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,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
9,
10,
16,
18,
21,
30,
17,
8,
17,
33,
9,
11,
8,
9,
12,
13,
11,
19,
20,
14,
32,
15,
34,
15,
35,
38,
17,
36,
37,
21,
24,
25,
39,
26,
40,
23,
23,
27,
28,
41,
27,
42,
26,
43,
44,
45,
29,
46,
31,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 28,
ltop 22,
lbottom 46,
right 29,
rtop 47,
rbottom 31,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 47619, 10, -4 },
{ 47619, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 47619, 10, -4 },
{ 64519, 10, -4 },
{ 56419, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 88819, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 49519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 41419, 10, -4 },
{ 41419, 10, -4 },
{ 58819, 10, -4 },
{ 77249, 10, -4 },
{ 85719, 10, -4 },
{ 87988, 10, -4 },
{ 42249, 10, -4 },
{ 44519, 10, -4 },
{ 52988, 10, -4 }
},
y {
{ 50679, 10, -4 },
{ -67, 10, -3 },
{ -1799, 10, -3 },
{ 16651, 10, -4 },
{ 25311, 10, -4 },
{ 34584, 10, -4 },
{ 42631, 10, -4 },
{ 33971, 10, -4 },
{ 42631, 10, -4 },
{ 47631, 10, -4 },
{ 37631, 10, -4 },
{ 51292, 10, -4 },
{ 33971, 10, -4 },
{ 51292, 10, -4 },
{ 42631, 10, -4 },
{ 799, 10, -3 },
{ 16651, 10, -4 },
{ -933, 10, -3 },
{ 52631, 10, -4 },
{ 32631, 10, -4 },
{ -1799, 10, -3 },
{ -26651, 10, -4 },
{ -26651, 10, -4 },
{ -933, 10, -3 },
{ 47631, 10, -4 },
{ 37631, 10, -4 },
{ -1799, 10, -3 },
{ -35311, 10, -4 },
{ -43971, 10, -4 },
{ -26651, 10, -4 },
{ -52631, 10, -4 },
{ 56661, 10, -4 },
{ 25311, 10, -4 },
{ 28602, 10, -4 },
{ 56661, 10, -4 },
{ 11976, 10, -4 },
{ 4005, 10, -4 },
{ 42631, 10, -4 },
{ 58831, 10, -4 },
{ 26431, 10, -4 },
{ -3202, 10, -3 },
{ -3961, 10, -4 },
{ 50731, 10, -4 },
{ 34531, 10, -4 },
{ -1799, 10, -3 },
{ -35311, 10, -4 },
{ -43971, 10, -4 },
{ -29751, 10, -4 },
{ -3202, 10, -3 },
{ -23551, 10, -4 },
{ -49531, 10, -4 },
{ -58001, 10, -4 },
{ -55731, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
7,
8,
10,
10,
11,
12,
13,
14,
18,
18,
19,
20,
21,
22,
22,
24,
25
},
aid2 {
9,
10,
9,
11,
8,
12,
13,
11,
19,
20,
14,
15,
15,
21,
24,
25,
26,
23,
23,
27,
27,
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 { 616, 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 1
},
{
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 7
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
C000000000005801F400001E04100000000C0CA1DE0232C7B2C81408AC032572540283F8A0612A
3848983C76EC980F26A2E4F19F87382AE4D411FAE80790C0100E20000100000241004000020000
048200000000000000'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-(1,3-benzothiazol-2-yl)phenyl]-2-[2-methoxy-4-[(E)-pr
op-1-enyl]phenoxy]acetamide"
},
{
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-(1,3-benzothiazol-2-yl)phenyl]-2-[2-methoxy-4-[(E)-pr
op-1-enyl]phenoxy]acetamide"
},
{
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-(1,3-benzothiazol-2-yl)phenyl]-2-[2-methoxy-4-
[(E)-prop-1-enyl]phenoxy]acetamide"
},
{
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-(1,3-benzothiazol-2-yl)phenyl]-2-[2-methoxy-4-[(E)-pr
op-1-enyl]phenoxy]acetamide"
},
{
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-(1,3-benzothiazol-2-yl)phenyl]-2-[2-methoxy-4-[(E)-pr
op-1-enyl]phenoxy]ethanamide"
},
{
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 "N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[2-methoxy-4-[(E)-pr
op-1-enyl]phenoxy]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H22N2O3S/c1-3-8-17-13-14-21(22(15-17)29-2)30-1
6-24(28)26-19-10-5-4-9-18(19)25-27-20-11-6-7-12-23(20)31-25/h3-15H,16H2,1-2H3,
(H,26,28)/b8-3+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JLBMQSVKEWLAAX-FPYGCLRLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "430.13511374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H22N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC"
},
{
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 { 887, 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 "430.13511374"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}