PC-Compounds ::= {
{
id {
id cid 24426706
},
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
},
element {
cl,
s,
o,
o,
o,
o,
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 6,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
26,
26,
26,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34
},
aid2 {
29,
13,
16,
14,
26,
15,
33,
27,
10,
10,
11,
16,
27,
28,
45,
24,
13,
20,
17,
18,
19,
22,
15,
21,
17,
23,
35,
21,
36,
23,
37,
24,
38,
39,
25,
40,
41,
25,
42,
27,
43,
44,
29,
30,
31,
32,
46,
34,
47,
34,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 19,
ltop 12,
lbottom 37,
right 23,
rtop 41,
rbottom 16,
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
},
conformers {
{
x {
{ 154939, 10, -4 },
{ 64103, 10, -4 },
{ 124939, 10, -4 },
{ 114939, 10, -4 },
{ 144939, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 144939, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 94939, 10, -4 },
{ 54641, 10, -4 },
{ 114939, 10, -4 },
{ 109939, 10, -4 },
{ 69939, 10, -4 },
{ 99939, 10, -4 },
{ 99939, 10, -4 },
{ 84939, 10, -4 },
{ 45981, 10, -4 },
{ 109939, 10, -4 },
{ 45981, 10, -4 },
{ 79939, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 129939, 10, -4 },
{ 139939, 10, -4 },
{ 154939, 10, -4 },
{ 159939, 10, -4 },
{ 159939, 10, -4 },
{ 169939, 10, -4 },
{ 169939, 10, -4 },
{ 109939, 10, -4 },
{ 174939, 10, -4 },
{ 96839, 10, -4 },
{ 96839, 10, -4 },
{ 81839, 10, -4 },
{ 45981, 10, -4 },
{ 113039, 10, -4 },
{ 45981, 10, -4 },
{ 83039, 10, -4 },
{ 31951, 10, -4 },
{ 131016, 10, -4 },
{ 124113, 10, -4 },
{ 141839, 10, -4 },
{ 156839, 10, -4 },
{ 173039, 10, -4 },
{ 173039, 10, -4 },
{ 10457, 10, -3 },
{ 106839, 10, -4 },
{ 115309, 10, -4 },
{ 181139, 10, -4 }
},
y {
{ -134, 10, -3 },
{ -727, 10, -4 },
{ -134, 10, -3 },
{ -1866, 10, -3 },
{ -134, 10, -3 },
{ 1232, 10, -3 },
{ 2732, 10, -3 },
{ 15368, 10, -4 },
{ 15981, 10, -4 },
{ 1732, 10, -3 },
{ 1232, 10, -3 },
{ -134, 10, -3 },
{ 2321, 10, -4 },
{ -134, 10, -3 },
{ -1, 10, 0 },
{ 7321, 10, -4 },
{ -1, 10, 0 },
{ 7321, 10, -4 },
{ -134, 10, -3 },
{ 1732, 10, -3 },
{ 7321, 10, -4 },
{ -2679, 10, -4 },
{ 7321, 10, -4 },
{ 1232, 10, -3 },
{ 2321, 10, -4 },
{ 7321, 10, -4 },
{ 7321, 10, -4 },
{ 15981, 10, -4 },
{ 7321, 10, -4 },
{ 24641, 10, -4 },
{ 7321, 10, -4 },
{ 24641, 10, -4 },
{ -2732, 10, -3 },
{ 15981, 10, -4 },
{ -15369, 10, -4 },
{ 1269, 10, -3 },
{ -6709, 10, -4 },
{ 23521, 10, -4 },
{ 1269, 10, -3 },
{ -8879, 10, -4 },
{ 1269, 10, -3 },
{ -779, 10, -4 },
{ 13426, 10, -4 },
{ 9441, 10, -4 },
{ 2135, 10, -3 },
{ 3001, 10, -3 },
{ 1951, 10, -4 },
{ 3001, 10, -3 },
{ -2422, 10, -3 },
{ -3269, 10, -3 },
{ -3042, 10, -3 },
{ 15981, 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 {
2,
2,
8,
8,
11,
11,
12,
12,
13,
14,
14,
15,
18,
20,
22,
24,
28,
28,
29,
30,
31,
32
},
aid2 {
13,
16,
11,
16,
13,
20,
17,
18,
22,
15,
21,
17,
21,
24,
25,
25,
29,
30,
31,
32,
34,
34
}
}
}
}
}
},
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 { 738, 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 7
},
{
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 '00000371E07B38004400000000000000000000000001600000003060
C000000000005801F400001E06140000000C0EA1DE2232C7B2D85408AD032572570283F8A0612F
3868983C76EE9A0F26A2E5F3DFC73C2AE4D411FAE80790C0100E20040100040041104008020008
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 "N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benz
othiazol-2-yl)vinyl]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-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benz
othiazol-2-yl)ethenyl]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-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(5-
nitro-1,3-benzothiazol-2-yl)ethenyl]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-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benz
othiazol-2-yl)ethenyl]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-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benz
othiazol-2-yl)ethenyl]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-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benz
othiazol-2-yl)vinyl]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/C24H18ClN3O5S/c1-32-21-12-15(7-11-24-27-19-13-16(
28(30)31)8-10-22(19)34-24)6-9-20(21)33-14-23(29)26-18-5-3-2-4-17(18)25/h2-13H,
14H2,1H3,(H,26,29)/b11-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HKUMHZHVYDRQPO-YRNVUSSQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.0655696"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H18ClN3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.9"
},
{
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=CC2=NC3=C(S2)C=CC(=C3)[N+](=O)[O-])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=C(S2)C=CC(=C3)[N+](=O)[O-])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 { 135, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.0655696"
}
},
count {
heavy-atom 34,
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
}
}
}