PC-Compounds ::= {
{
id {
id cid 66525574
},
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,
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46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
element {
s,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
23,
24,
13,
16,
12,
17,
34,
8,
12,
46,
15,
19,
52,
23,
27,
9,
10,
11,
37,
38,
39,
40,
41,
42,
43,
44,
45,
13,
47,
48,
15,
18,
20,
49,
50,
17,
21,
18,
51,
25,
26,
21,
53,
54,
23,
28,
29,
27,
30,
28,
55,
29,
56,
32,
57,
58,
31,
59,
33,
35,
33,
60,
61,
36,
62,
63,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
double,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 146279, 10, -4 },
{ 166279, 10, -4 },
{ 136279, 10, -4 },
{ 166279, 10, -4 },
{ 101279, 10, -4 },
{ 55443, 10, -4 },
{ 176279, 10, -4 },
{ 186279, 10, -4 },
{ 176279, 10, -4 },
{ 176279, 10, -4 },
{ 161279, 10, -4 },
{ 151279, 10, -4 },
{ 116279, 10, -4 },
{ 106279, 10, -4 },
{ 136279, 10, -4 },
{ 131279, 10, -4 },
{ 121279, 10, -4 },
{ 91279, 10, -4 },
{ 121279, 10, -4 },
{ 131279, 10, -4 },
{ 71279, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 45981, 10, -4 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 131279, 10, -4 },
{ 2, 10, 0 },
{ 136279, 10, -4 },
{ 186279, 10, -4 },
{ 192479, 10, -4 },
{ 186279, 10, -4 },
{ 182479, 10, -4 },
{ 176279, 10, -4 },
{ 170079, 10, -4 },
{ 170079, 10, -4 },
{ 176279, 10, -4 },
{ 182479, 10, -4 },
{ 163179, 10, -4 },
{ 152356, 10, -4 },
{ 145453, 10, -4 },
{ 100453, 10, -4 },
{ 107356, 10, -4 },
{ 118179, 10, -4 },
{ 104379, 10, -4 },
{ 118179, 10, -4 },
{ 134379, 10, -4 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 12653, 10, -3 },
{ 12653, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 13091, 10, -3 },
{ 139379, 10, -4 },
{ 141648, 10, -4 }
},
y {
{ 20368, 10, -4 },
{ 366, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 20981, 10, -4 },
{ 1232, 10, -3 },
{ 4273, 10, -4 },
{ 20981, 10, -4 },
{ 20981, 10, -4 },
{ 30981, 10, -4 },
{ 10981, 10, -4 },
{ 1232, 10, -3 },
{ 1232, 10, -3 },
{ 366, 10, -3 },
{ 366, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 1232, 10, -3 },
{ 1232, 10, -3 },
{ 1232, 10, -3 },
{ 1232, 10, -3 },
{ 1232, 10, -3 },
{ 1732, 10, -3 },
{ 20981, 10, -4 },
{ 366, 10, -3 },
{ 7321, 10, -4 },
{ 20981, 10, -4 },
{ 366, 10, -3 },
{ 2232, 10, -3 },
{ 1732, 10, -3 },
{ 2321, 10, -4 },
{ 7321, 10, -4 },
{ -2232, 10, -3 },
{ 2232, 10, -3 },
{ -30981, 10, -4 },
{ 14781, 10, -4 },
{ 20981, 10, -4 },
{ 27181, 10, -4 },
{ 30981, 10, -4 },
{ 37181, 10, -4 },
{ 30981, 10, -4 },
{ 10981, 10, -4 },
{ 4781, 10, -4 },
{ 10981, 10, -4 },
{ 2635, 10, -3 },
{ 18426, 10, -4 },
{ 14441, 10, -4 },
{ 154, 10, -3 },
{ -2446, 10, -4 },
{ -10369, 10, -4 },
{ 1769, 10, -3 },
{ 1769, 10, -3 },
{ 1769, 10, -3 },
{ 2635, 10, -3 },
{ -1709, 10, -4 },
{ 2635, 10, -3 },
{ -1709, 10, -4 },
{ 28521, 10, -4 },
{ -3879, 10, -4 },
{ 4221, 10, -4 },
{ -18335, 10, -4 },
{ -26306, 10, -4 },
{ 2769, 10, -3 },
{ 2542, 10, -3 },
{ 16951, 10, -4 },
{ -34081, 10, -4 },
{ -3635, 10, -3 },
{ -27881, 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,
7,
7,
14,
14,
16,
16,
17,
19,
19,
20,
22,
22,
24,
24,
25,
26,
27,
30,
31,
32
},
aid2 {
23,
24,
23,
27,
18,
20,
17,
21,
18,
25,
26,
21,
28,
29,
27,
30,
28,
29,
32,
31,
33,
33
}
}
}
}
}
},
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 { 694, 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 6
},
{
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 2
},
{
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 10
},
{
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 '00000371F07B30004000000000000000000000000001600000003060
C000000000005801F400001E04100000000C8CE1DE0632C7B2C81408AC032572540283F8A0612A
384898BC7EEC980F26A2E4B19F87382AE4D411FAE807B0D0120E28000180000041005000030000
008200000000000000'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-tert-butyl-2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-
2-yl)anilino]methyl]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-tert-butyl-2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-
2-yl)anilino]methyl]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-tert-butyl-2-[2-ethoxy-4-[[4-(6-methyl-1,3
-benzothiazol-2-yl)anilino]methyl]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-tert-butyl-2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-
2-yl)anilino]methyl]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-tert-butyl-2-[2-ethoxy-4-[[[4-(6-methyl-1,3-benzothiazol
-2-yl)phenyl]amino]methyl]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-tert-butyl-2-[2-ethoxy-4-[[4-(6-methyl-1,3-benzothiazol-
2-yl)anilino]methyl]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/C29H33N3O3S/c1-6-34-25-16-20(8-14-24(25)35-18-27(
33)32-29(3,4)5)17-30-22-11-9-21(10-12-22)28-31-23-13-7-19(2)15-26(23)36-28/h7-
16,30H,6,17-18H2,1-5H3,(H,32,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VEIUPJSMEAQQLY-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 { 65, 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 "503.22426310"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "503.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=C(C=CC(=C1)CNC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)OCC
(=O)NC(C)(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 "CCOC1=C(C=CC(=C1)CNC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)OCC
(=O)NC(C)(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 { 101, 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 "503.22426310"
}
},
count {
heavy-atom 36,
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
}
}
}