PC-Compounds ::= {
{
id {
id cid 60583561
},
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,
57,
58,
59
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
21,
23,
13,
27,
30,
29,
31,
11,
12,
13,
16,
23,
8,
9,
11,
32,
10,
33,
34,
10,
35,
36,
37,
38,
39,
40,
14,
41,
42,
15,
17,
18,
16,
43,
44,
21,
19,
45,
20,
46,
22,
47,
22,
48,
49,
50,
24,
25,
26,
27,
51,
28,
52,
29,
29,
53,
54,
55,
56,
57,
58,
59
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 68804, 10, -4 },
{ 63848, 10, -4 },
{ 43393, 10, -4 },
{ 60714, 10, -4 },
{ 48025, 10, -4 },
{ 52623, 10, -4 },
{ 46215, 10, -4 },
{ 47779, 10, -4 },
{ 36338, 10, -4 },
{ 37902, 10, -4 },
{ 52092, 10, -4 },
{ 3808, 10, -3 },
{ 53903, 10, -4 },
{ 34013, 10, -4 },
{ 49836, 10, -4 },
{ 55714, 10, -4 },
{ 24067, 10, -4 },
{ 3989, 10, -3 },
{ 2, 10, 0 },
{ 35823, 10, -4 },
{ 65714, 10, -4 },
{ 25878, 10, -4 },
{ 60714, 10, -4 },
{ 60714, 10, -4 },
{ 52053, 10, -4 },
{ 69374, 10, -4 },
{ 52053, 10, -4 },
{ 69374, 10, -4 },
{ 60714, 10, -4 },
{ 34733, 10, -4 },
{ 69374, 10, -4 },
{ 42975, 10, -4 },
{ 53903, 10, -4 },
{ 48749, 10, -4 },
{ 30214, 10, -4 },
{ 35368, 10, -4 },
{ 38872, 10, -4 },
{ 31778, 10, -4 },
{ 57233, 10, -4 },
{ 56399, 10, -4 },
{ 38512, 10, -4 },
{ 32064, 10, -4 },
{ 44696, 10, -4 },
{ 45529, 10, -4 },
{ 20423, 10, -4 },
{ 46056, 10, -4 },
{ 13834, 10, -4 },
{ 39467, 10, -4 },
{ 69358, 10, -4 },
{ 23356, 10, -4 },
{ 46684, 10, -4 },
{ 74743, 10, -4 },
{ 74743, 10, -4 },
{ 37833, 10, -4 },
{ 29363, 10, -4 },
{ 31633, 10, -4 },
{ 66274, 10, -4 },
{ 74743, 10, -4 },
{ 72474, 10, -4 }
},
y {
{ -6308, 10, -4 },
{ 21474, 10, -4 },
{ -42185, 10, -4 },
{ -52185, 10, -4 },
{ 28519, 10, -4 },
{ -6308, 10, -4 },
{ 45744, 10, -4 },
{ 55621, 10, -4 },
{ 47309, 10, -4 },
{ 57185, 10, -4 },
{ 37654, 10, -4 },
{ 27473, 10, -4 },
{ 20428, 10, -4 },
{ 18338, 10, -4 },
{ 11293, 10, -4 },
{ 3203, 10, -4 },
{ 17293, 10, -4 },
{ 10248, 10, -4 },
{ 8157, 10, -4 },
{ 1112, 10, -4 },
{ 3203, 10, -4 },
{ 67, 10, -4 },
{ -12186, 10, -4 },
{ -22186, 10, -4 },
{ -27186, 10, -4 },
{ -27186, 10, -4 },
{ -37186, 10, -4 },
{ -37186, 10, -4 },
{ -42185, 10, -4 },
{ -37186, 10, -4 },
{ -57185, 10, -4 },
{ 40458, 10, -4 },
{ 54651, 10, -4 },
{ 61745, 10, -4 },
{ 48278, 10, -4 },
{ 41185, 10, -4 },
{ 63309, 10, -4 },
{ 58155, 10, -4 },
{ 34187, 10, -4 },
{ 42114, 10, -4 },
{ 33658, 10, -4 },
{ 28973, 10, -4 },
{ 1476, 10, -3 },
{ 6833, 10, -4 },
{ 22309, 10, -4 },
{ 10896, 10, -4 },
{ 7509, 10, -4 },
{ -3904, 10, -4 },
{ 8219, 10, -4 },
{ -5597, 10, -4 },
{ -24086, 10, -4 },
{ -24086, 10, -4 },
{ -40286, 10, -4 },
{ -31816, 10, -4 },
{ -34086, 10, -4 },
{ -42555, 10, -4 },
{ -62555, 10, -4 },
{ -60286, 10, -4 },
{ -51816, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
14,
14,
16,
17,
18,
19,
20,
24,
24,
25,
26,
27,
28
},
aid2 {
21,
23,
16,
23,
17,
18,
21,
19,
20,
22,
22,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 567, 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 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 9
},
{
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 '00000371E07B30004000000000000000000000006001600000003060
0000000000000001D000001E04000000000D0CC5DE06B28793081408AC032572540082F8A0612A
380888353EAC980D26BAA4F51B84302A64C611AAA807B0D0120E20000100000040004000020000
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-benzyl-N-(cyclobutylmethyl)-2-[2-(3,4-dimethoxyphenyl)th
iazol-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-(cyclobutylmethyl)-2-[2-(3,4-dimethoxyphenyl)-4-thiazoly
l]-N-(phenylmethyl)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-benzyl-N-(cyclobutylmethyl)-2-[2-(3,4-dime
thoxyphenyl)-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-benzyl-N-(cyclobutylmethyl)-2-[2-(3,4-dimethoxyphenyl)-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-(cyclobutylmethyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazo
l-4-yl]-N-(phenylmethyl)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-benzyl-N-(cyclobutylmethyl)-2-[2-(3,4-dimethoxyphenyl)th
iazol-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/C25H28N2O3S/c1-29-22-12-11-20(13-23(22)30-2)25-26
-21(17-31-25)14-24(28)27(16-19-9-6-10-19)15-18-7-4-3-5-8-18/h3-5,7-8,11-13,17,
19H,6,9-10,14-16H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VETIMRZAWRALDH-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 { 48, 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 "436.18206393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.6"
},
{
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=C(C=C1)C2=NC(=CS2)CC(=O)N(CC3CCC3)CC4=CC=CC=C4)OC"
},
{
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=C(C=C1)C2=NC(=CS2)CC(=O)N(CC3CCC3)CC4=CC=CC=C4)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 { 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 "436.18206393"
}
},
count {
heavy-atom 31,
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
}
}
}