PC-Compounds ::= {
{
id {
id cid 60622718
},
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
},
element {
s,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
30,
31,
31
},
aid2 {
20,
22,
12,
24,
31,
27,
31,
9,
11,
12,
10,
16,
17,
15,
20,
32,
10,
33,
34,
35,
36,
14,
37,
38,
13,
15,
39,
40,
18,
19,
22,
41,
42,
43,
44,
45,
46,
23,
47,
25,
48,
21,
26,
28,
49,
29,
32,
26,
27,
29,
51,
50,
30,
30,
52,
53,
54,
55,
56
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 67796, 10, -4 },
{ 46215, 10, -4 },
{ 112375, 10, -4 },
{ 112375, 10, -4 },
{ 48025, 10, -4 },
{ 69726, 10, -4 },
{ 75887, 10, -4 },
{ 47579, 10, -4 },
{ 53903, 10, -4 },
{ 63848, 10, -4 },
{ 3808, 10, -3 },
{ 52092, 10, -4 },
{ 62038, 10, -4 },
{ 34013, 10, -4 },
{ 66105, 10, -4 },
{ 79671, 10, -4 },
{ 65659, 10, -4 },
{ 3989, 10, -3 },
{ 24067, 10, -4 },
{ 76932, 10, -4 },
{ 85592, 10, -4 },
{ 61105, 10, -4 },
{ 35823, 10, -4 },
{ 102913, 10, -4 },
{ 2, 10, 0 },
{ 94252, 10, -4 },
{ 102913, 10, -4 },
{ 85592, 10, -4 },
{ 25878, 10, -4 },
{ 94252, 10, -4 },
{ 118211, 10, -4 },
{ 41701, 10, -4 },
{ 55612, 10, -4 },
{ 4833, 10, -3 },
{ 62139, 10, -4 },
{ 69421, 10, -4 },
{ 32064, 10, -4 },
{ 38512, 10, -4 },
{ 68054, 10, -4 },
{ 61605, 10, -4 },
{ 79023, 10, -4 },
{ 85837, 10, -4 },
{ 80319, 10, -4 },
{ 71323, 10, -4 },
{ 63137, 10, -4 },
{ 59995, 10, -4 },
{ 46056, 10, -4 },
{ 20423, 10, -4 },
{ 54939, 10, -4 },
{ 94252, 10, -4 },
{ 13834, 10, -4 },
{ 80223, 10, -4 },
{ 23356, 10, -4 },
{ 94252, 10, -4 },
{ 12282, 10, -3 },
{ 12282, 10, -3 }
},
y {
{ -31531, 10, -4 },
{ -13349, 10, -4 },
{ -29416, 10, -4 },
{ -45511, 10, -4 },
{ 3877, 10, -4 },
{ 19012, 10, -4 },
{ -17518, 10, -4 },
{ 47464, 10, -4 },
{ 11967, 10, -4 },
{ 10922, 10, -4 },
{ 4922, 10, -4 },
{ -5259, 10, -4 },
{ -6304, 10, -4 },
{ 14058, 10, -4 },
{ -15439, 10, -4 },
{ 17967, 10, -4 },
{ 28147, 10, -4 },
{ 22148, 10, -4 },
{ 15103, 10, -4 },
{ -27464, 10, -4 },
{ -32464, 10, -4 },
{ -24099, 10, -4 },
{ 31283, 10, -4 },
{ -32464, 10, -4 },
{ 24238, 10, -4 },
{ -27464, 10, -4 },
{ -42464, 10, -4 },
{ -42464, 10, -4 },
{ 32329, 10, -4 },
{ -47464, 10, -4 },
{ -37464, 10, -4 },
{ 39373, 10, -4 },
{ 17927, 10, -4 },
{ 14685, 10, -4 },
{ 4962, 10, -4 },
{ 8204, 10, -4 },
{ 3422, 10, -4 },
{ -1263, 10, -4 },
{ -4804, 10, -4 },
{ -119, 10, -4 },
{ 11801, 10, -4 },
{ 17319, 10, -4 },
{ 24133, 10, -4 },
{ 30669, 10, -4 },
{ 33811, 10, -4 },
{ 25626, 10, -4 },
{ 215, 10, -2 },
{ 10087, 10, -4 },
{ -24748, 10, -4 },
{ -21264, 10, -4 },
{ 24886, 10, -4 },
{ -45564, 10, -4 },
{ 37992, 10, -4 },
{ -53664, 10, -4 },
{ -41611, 10, -4 },
{ -33316, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
14,
14,
15,
18,
19,
21,
21,
23,
24,
24,
25,
27,
28
},
aid2 {
20,
22,
15,
20,
18,
19,
22,
23,
25,
26,
28,
29,
26,
27,
29,
30,
30
}
}
}
}
}
},
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 { 683, 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 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 8
},
{
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 '00000371E07BB0004000000000000000000000000001624000003060
0000000000004801D000001E04000000000C0CC5DE07B28F93081408BC0725725400A2F8A0612A
380888353EAC981DE6BAA4F51BB4302A64C611AEA80FB0D0520E20000300000040004000060000
008000000000000000'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-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[(3-cyanophenyl
)methyl]-N-[2-(dimethylamino)ethyl]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-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[(3-cyanophenyl
)methyl]-N-[2-(dimethylamino)ethyl]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-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3
-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]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-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanop
henyl)methyl]-N-[2-(dimethylamino)ethyl]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-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanop
henyl)methyl]-N-[2-(dimethylamino)ethyl]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-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-(3-cyanobenzyl)
-N-[2-(dimethylamino)ethyl]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/C24H24N4O3S/c1-27(2)8-9-28(14-18-5-3-4-17(10-18)1
3-25)23(29)12-20-15-32-24(26-20)19-6-7-21-22(11-19)31-16-30-21/h3-7,10-11,15H,
8-9,12,14,16H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KEEJPUWAIGOFIH-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 { 31, 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 "448.15691181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCN(CC1=CC(=CC=C1)C#N)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)
OCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCN(CC1=CC(=CC=C1)C#N)C(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)
OCO4"
},
{
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 { 107, 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 "448.15691181"
}
},
count {
heavy-atom 32,
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
}
}
}