PC-Compounds ::= {
{
id {
id cid 60619825
},
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 {
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,
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,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
26,
26
},
aid2 {
18,
19,
14,
22,
26,
23,
26,
8,
11,
14,
17,
19,
8,
9,
10,
27,
28,
29,
12,
30,
31,
13,
32,
33,
16,
34,
35,
36,
37,
38,
39,
40,
41,
15,
17,
42,
43,
44,
45,
46,
18,
47,
20,
21,
24,
22,
48,
23,
25,
25,
49,
50,
51,
52
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 67796, 10, -4 },
{ 46215, 10, -4 },
{ 112375, 10, -4 },
{ 112375, 10, -4 },
{ 48025, 10, -4 },
{ 75887, 10, -4 },
{ 34013, 10, -4 },
{ 3808, 10, -3 },
{ 24067, 10, -4 },
{ 3989, 10, -3 },
{ 53903, 10, -4 },
{ 2, 10, 0 },
{ 35823, 10, -4 },
{ 52092, 10, -4 },
{ 62038, 10, -4 },
{ 49836, 10, -4 },
{ 66105, 10, -4 },
{ 61105, 10, -4 },
{ 76932, 10, -4 },
{ 85592, 10, -4 },
{ 94252, 10, -4 },
{ 102913, 10, -4 },
{ 102913, 10, -4 },
{ 85592, 10, -4 },
{ 94252, 10, -4 },
{ 118211, 10, -4 },
{ 31491, 10, -4 },
{ 32064, 10, -4 },
{ 38512, 10, -4 },
{ 18052, 10, -4 },
{ 245, 10, -2 },
{ 44197, 10, -4 },
{ 4503, 10, -3 },
{ 5821, 10, -3 },
{ 59043, 10, -4 },
{ 25664, 10, -4 },
{ 17478, 10, -4 },
{ 14336, 10, -4 },
{ 41487, 10, -4 },
{ 33301, 10, -4 },
{ 30159, 10, -4 },
{ 68054, 10, -4 },
{ 61605, 10, -4 },
{ 555, 10, -2 },
{ 47314, 10, -4 },
{ 44172, 10, -4 },
{ 54939, 10, -4 },
{ 94252, 10, -4 },
{ 80223, 10, -4 },
{ 94252, 10, -4 },
{ 12282, 10, -3 },
{ 12282, 10, -3 }
},
y {
{ -23441, 10, -4 },
{ -5259, 10, -4 },
{ -21326, 10, -4 },
{ -37421, 10, -4 },
{ 11967, 10, -4 },
{ -9428, 10, -4 },
{ 22148, 10, -4 },
{ 13012, 10, -4 },
{ 23193, 10, -4 },
{ 30238, 10, -4 },
{ 20057, 10, -4 },
{ 32329, 10, -4 },
{ 39373, 10, -4 },
{ 2832, 10, -4 },
{ 1786, 10, -4 },
{ 29193, 10, -4 },
{ -7349, 10, -4 },
{ -16009, 10, -4 },
{ -19373, 10, -4 },
{ -24373, 10, -4 },
{ -19373, 10, -4 },
{ -24373, 10, -4 },
{ -34373, 10, -4 },
{ -34373, 10, -4 },
{ -39373, 10, -4 },
{ -29373, 10, -4 },
{ 27812, 10, -4 },
{ 11513, 10, -4 },
{ 6827, 10, -4 },
{ 21693, 10, -4 },
{ 17008, 10, -4 },
{ 25778, 10, -4 },
{ 33705, 10, -4 },
{ 15597, 10, -4 },
{ 23524, 10, -4 },
{ 3485, 10, -3 },
{ 37992, 10, -4 },
{ 29807, 10, -4 },
{ 41895, 10, -4 },
{ 45037, 10, -4 },
{ 36852, 10, -4 },
{ 3286, 10, -4 },
{ 7971, 10, -4 },
{ 31714, 10, -4 },
{ 34857, 10, -4 },
{ 26671, 10, -4 },
{ -16657, 10, -4 },
{ -13173, 10, -4 },
{ -37473, 10, -4 },
{ -45573, 10, -4 },
{ -33521, 10, -4 },
{ -25226, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
17,
20,
20,
21,
22,
23,
24
},
aid2 {
18,
19,
17,
19,
18,
21,
24,
22,
23,
25,
25
}
}
}
}
}
},
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 { 46, 10, 1 }
},
{
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 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 '00000371E07B30004000000000000000000000000001624000003000
0000000000004801C000001E04000000000D0CC5DE07B28F93081408AC032572540082F8A0612A
380888353EAC981D26BAA4F51BA4302A64C611AEA807B0D0120E20000100000040004000020000
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-ethyl-N-(2-ethy
lbutyl)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-ethyl-N-(2-ethy
lbutyl)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-eth
yl-N-(2-ethylbutyl)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-ethyl-N-(2
-ethylbutyl)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-ethyl-N-(2
-ethylbutyl)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-ethyl-N-(2-ethy
lbutyl)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/C20H26N2O3S/c1-4-14(5-2)11-22(6-3)19(23)10-16-12-
26-20(21-16)15-7-8-17-18(9-15)25-13-24-17/h7-9,12,14H,4-6,10-11,13H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DQTNZLJPEPMLFK-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 { 43, 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 "374.16641387"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H26N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CC)CN(CC)C(=O)CC1=CSC(=N1)C2=CC3=C(C=C2)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CC)CN(CC)C(=O)CC1=CSC(=N1)C2=CC3=C(C=C2)OCO3"
},
{
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 { 799, 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 "374.16641387"
}
},
count {
heavy-atom 26,
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
}
}
}