PC-Compounds ::= {
{
id {
id cid 24472689
},
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
},
element {
cl,
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
20,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32
},
aid2 {
19,
27,
14,
18,
10,
20,
11,
31,
23,
15,
18,
23,
24,
43,
12,
13,
17,
11,
16,
12,
33,
16,
34,
15,
21,
22,
35,
19,
36,
19,
23,
37,
38,
25,
39,
26,
40,
27,
28,
26,
41,
42,
29,
30,
44,
32,
45,
32,
46,
48,
49,
50,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 9,
lbottom 36,
right 19,
rtop 1,
rbottom 18,
parity same,
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
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 137619, 10, -4 },
{ 46783, 10, -4 },
{ 107619, 10, -4 },
{ 97619, 10, -4 },
{ 127619, 10, -4 },
{ 46783, 10, -4 },
{ 127619, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 92619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 112619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 122619, 10, -4 },
{ 137619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 142619, 10, -4 },
{ 142619, 10, -4 },
{ 152619, 10, -4 },
{ 152619, 10, -4 },
{ 92619, 10, -4 },
{ 157619, 10, -4 },
{ 79519, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 64519, 10, -4 },
{ 106793, 10, -4 },
{ 113695, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 124519, 10, -4 },
{ 139519, 10, -4 },
{ 155719, 10, -4 },
{ 155719, 10, -4 },
{ 163819, 10, -4 },
{ 97988, 10, -4 },
{ 89519, 10, -4 },
{ 87249, 10, -4 }
},
y {
{ 21651, 10, -4 },
{ -30311, 10, -4 },
{ 21038, 10, -4 },
{ 433, 10, -3 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ 4943, 10, -4 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ -433, 10, -3 },
{ 1799, 10, -3 },
{ 799, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ -433, 10, -3 },
{ 2299, 10, -3 },
{ 299, 10, -3 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ 1799, 10, -3 },
{ 799, 10, -3 },
{ -21651, 10, -4 },
{ -433, 10, -3 },
{ -21651, 10, -4 },
{ -433, 10, -3 },
{ 30311, 10, -4 },
{ -1299, 10, -3 },
{ 1836, 10, -3 },
{ -9699, 10, -4 },
{ -9699, 10, -4 },
{ -1039, 10, -4 },
{ -6451, 10, -4 },
{ -10436, 10, -4 },
{ 2919, 10, -3 },
{ -321, 10, -3 },
{ 2109, 10, -3 },
{ 489, 10, -3 },
{ -1836, 10, -3 },
{ 1039, 10, -4 },
{ -2702, 10, -3 },
{ 1039, 10, -4 },
{ -1299, 10, -3 },
{ 33411, 10, -4 },
{ 3568, 10, -3 },
{ 27211, 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 {
3,
3,
7,
7,
9,
9,
10,
10,
11,
13,
14,
14,
15,
21,
22,
24,
24,
25,
27,
28,
29,
30
},
aid2 {
14,
18,
15,
18,
12,
13,
11,
16,
12,
16,
15,
21,
22,
25,
26,
27,
28,
26,
29,
30,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 667, 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 '00000371E07B30004600000000000000000000000001600000003060
C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F
3848983C76EE980F26A2E5B39FC7382AE4D411FAE80790C0100E20000100000041104000020000
008220000000000000'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 "2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]-2-meth
oxy-phenoxy]-N-(2-chlorophenyl)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 "2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-met
hoxyphenoxy]-N-(2-chlorophenyl)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 "2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl
]-2-methoxyphenoxy]-N-(2-chlorophenyl)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 "2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-met
hoxyphenoxy]-N-(2-chlorophenyl)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 "2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloranyl-ethenyl]-2
-methoxy-phenoxy]-N-(2-chlorophenyl)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 "2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]-2-meth
oxy-phenoxy]-N-(2-chlorophenyl)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/C24H18Cl2N2O3S/c1-30-21-13-15(12-17(26)24-28-19-8
-4-5-9-22(19)32-24)10-11-20(21)31-14-23(29)27-18-7-3-2-6-16(18)25/h2-13H,14H2,
1H3,(H,27,29)/b17-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KFQVVUIOQISFFG-ATVHPVEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 66, 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 "484.0415190"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H18Cl2N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=CC(=C1)C=C(C2=NC3=CC=CC=C3S2)Cl)OCC(=O)NC4=CC=CC=
C4Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=CC(=C1)/C=C(/C2=NC3=CC=CC=C3S2)\Cl)OCC(=O)NC4=CC=
CC=C4Cl"
},
{
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 "484.0415190"
}
},
count {
heavy-atom 32,
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
}
}
}