PC-Compounds ::= {
{
id {
id cid 51266842
},
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,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
15,
17,
18,
18,
18,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
19,
20,
13,
16,
23,
26,
24,
27,
9,
13,
37,
14,
16,
40,
17,
19,
10,
11,
12,
28,
29,
30,
31,
32,
33,
34,
35,
36,
14,
38,
39,
16,
17,
41,
42,
20,
19,
21,
22,
43,
23,
44,
25,
45,
24,
25,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
double,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 21537, 10, -4 },
{ 49116, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 35549, 10, -4 },
{ 33292, 10, -4 },
{ 37891, 10, -4 },
{ 29672, 10, -4 },
{ 23794, 10, -4 },
{ 37762, 10, -4 },
{ 21581, 10, -4 },
{ 31482, 10, -4 },
{ 3736, 10, -3 },
{ 35103, 10, -4 },
{ 3917, 10, -3 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2881, 10, -3 },
{ 20149, 10, -4 },
{ 18778, 10, -4 },
{ 41406, 10, -4 },
{ 42778, 10, -4 },
{ 34117, 10, -4 },
{ 17937, 10, -4 },
{ 16565, 10, -4 },
{ 25226, 10, -4 },
{ 41715, 10, -4 },
{ 425, 10, -2 },
{ 41667, 10, -4 },
{ 27126, 10, -4 },
{ 29963, 10, -4 },
{ 30796, 10, -4 },
{ 54625, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ -13245, 10, -4 },
{ 37762, 10, -4 },
{ 14537, 10, -4 },
{ -49123, 10, -4 },
{ -59123, 10, -4 },
{ 47942, 10, -4 },
{ 21581, 10, -4 },
{ -13245, 10, -4 },
{ 56033, 10, -4 },
{ 64123, 10, -4 },
{ 6191, 10, -3 },
{ 50155, 10, -4 },
{ 38807, 10, -4 },
{ 30717, 10, -4 },
{ 4356, 10, -4 },
{ 13491, 10, -4 },
{ -3734, 10, -4 },
{ -29123, 10, -4 },
{ -19123, 10, -4 },
{ -3734, 10, -4 },
{ -34123, 10, -4 },
{ -34123, 10, -4 },
{ -44123, 10, -4 },
{ -49123, 10, -4 },
{ -44123, 10, -4 },
{ -44123, 10, -4 },
{ -64123, 10, -4 },
{ 67767, 10, -4 },
{ 69139, 10, -4 },
{ 60479, 10, -4 },
{ 56895, 10, -4 },
{ 65555, 10, -4 },
{ 66926, 10, -4 },
{ 55171, 10, -4 },
{ 4651, 10, -3 },
{ 45139, 10, -4 },
{ 48591, 10, -4 },
{ 2725, 10, -3 },
{ 35177, 10, -4 },
{ 20933, 10, -4 },
{ 7823, 10, -4 },
{ -104, 10, -4 },
{ 1282, 10, -4 },
{ -31023, 10, -4 },
{ -31023, 10, -4 },
{ -47223, 10, -4 },
{ -38754, 10, -4 },
{ -41023, 10, -4 },
{ -49492, 10, -4 },
{ -69492, 10, -4 },
{ -67223, 10, -4 },
{ -58754, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
17,
18,
18,
21,
22,
23,
24
},
aid2 {
19,
20,
17,
19,
20,
21,
22,
23,
25,
24,
25
}
}
}
}
}
},
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 { 512, 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 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 '00000371E07B38004000000000000000000000000001600000003000
0000000000000001C000001E04100000000C8CC5DE06B28792C81408AC032572540082F8A0612A
380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000
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 "N-[2-(tert-butylamino)-2-oxo-ethyl]-2-[2-(3,4-dimethoxyphe
nyl)thiazol-4-yl]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-(tert-butylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphen
yl)-4-thiazolyl]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-(tert-butylamino)-2-oxoethyl]-2-[2-(3,4
-dimethoxyphenyl)-1,3-thiazol-4-yl]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-(tert-butylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphen
yl)-1,3-thiazol-4-yl]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-(tert-butylamino)-2-oxidanylidene-ethyl]-2-[2-(3,4-di
methoxyphenyl)-1,3-thiazol-4-yl]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-(tert-butylamino)-2-keto-ethyl]-2-[2-(3,4-dimethoxyph
enyl)thiazol-4-yl]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/C19H25N3O4S/c1-19(2,3)22-17(24)10-20-16(23)9-13-1
1-27-18(21-13)12-6-7-14(25-4)15(8-12)26-5/h6-8,11H,9-10H2,1-5H3,(H,20,23)(H,22
,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JBAJOBJCPNEAKO-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 { 21, 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 "391.15657746"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H25N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)NC(=O)CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC"
},
{
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 { 118, 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 "391.15657746"
}
},
count {
heavy-atom 27,
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
}
}
}