PC-Compounds ::= {
{
id {
id cid 50898058
},
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
},
element {
s,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
10,
14,
8,
9,
16,
22,
19,
7,
9,
19,
20,
21,
8,
10,
15,
11,
24,
25,
12,
13,
17,
26,
18,
27,
19,
28,
29,
30,
31,
32,
17,
18,
33,
34,
35,
36,
37,
38,
39,
40,
23,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 51646, 10, -4 },
{ 80559, 10, -4 },
{ 72469, 10, -4 },
{ 31756, 10, -4 },
{ 64379, 10, -4 },
{ 29945, 10, -4 },
{ 67469, 10, -4 },
{ 77469, 10, -4 },
{ 72469, 10, -4 },
{ 61591, 10, -4 },
{ 72469, 10, -4 },
{ 63809, 10, -4 },
{ 8113, 10, -3 },
{ 45768, 10, -4 },
{ 83347, 10, -4 },
{ 72469, 10, -4 },
{ 63809, 10, -4 },
{ 8113, 10, -3 },
{ 35823, 10, -4 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 63809, 10, -4 },
{ 63809, 10, -4 },
{ 67164, 10, -4 },
{ 59882, 10, -4 },
{ 5844, 10, -3 },
{ 86499, 10, -4 },
{ 51341, 10, -4 },
{ 44059, 10, -4 },
{ 88363, 10, -4 },
{ 86991, 10, -4 },
{ 78331, 10, -4 },
{ 5844, 10, -3 },
{ 86499, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 39677, 10, -4 },
{ 36534, 10, -4 },
{ 28349, 10, -4 },
{ 61688, 10, -4 },
{ 57703, 10, -4 },
{ 57609, 10, -4 },
{ 63809, 10, -4 },
{ 70009, 10, -4 }
},
y {
{ 26581, 10, -4 },
{ 10026, 10, -4 },
{ -35852, 10, -4 },
{ 24491, 10, -4 },
{ 10026, 10, -4 },
{ 41716, 10, -4 },
{ 19536, 10, -4 },
{ 19536, 10, -4 },
{ 4148, 10, -4 },
{ 27627, 10, -4 },
{ -5852, 10, -4 },
{ -10852, 10, -4 },
{ -10852, 10, -4 },
{ 34672, 10, -4 },
{ 27627, 10, -4 },
{ -25852, 10, -4 },
{ -20852, 10, -4 },
{ -20852, 10, -4 },
{ 33626, 10, -4 },
{ 40671, 10, -4 },
{ 50852, 10, -4 },
{ -40852, 10, -4 },
{ -50852, 10, -4 },
{ 30345, 10, -4 },
{ 33586, 10, -4 },
{ -7752, 10, -4 },
{ -7752, 10, -4 },
{ 3739, 10, -3 },
{ 40631, 10, -4 },
{ 23982, 10, -4 },
{ 32643, 10, -4 },
{ 31271, 10, -4 },
{ -23952, 10, -4 },
{ -23952, 10, -4 },
{ 46837, 10, -4 },
{ 40023, 10, -4 },
{ 34505, 10, -4 },
{ 4833, 10, -3 },
{ 56516, 10, -4 },
{ 53374, 10, -4 },
{ -35026, 10, -4 },
{ -41928, 10, -4 },
{ -50852, 10, -4 },
{ -57052, 10, -4 },
{ -50852, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
7,
11,
11,
12,
13,
16,
16
},
aid2 {
8,
9,
7,
9,
8,
12,
13,
17,
18,
17,
18
}
}
}
}
}
},
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 { 373, 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 7
},
{
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 '00000371E07B30004000000000000000000000000001600000003000
0000000000000001C000001E04000000000C0CA5DE06B28693081448A803A57254048288202F60
30089821BF4CD80E26B2E4B53B8F3928E4C611F8A98798FC2ECE20000000000000004000000000
000000000000000000'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-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl
]-N,N-dimethyl-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-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N,N
-dimethylacetamide"
},
{
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-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulf
anyl]-N,N-dimethylacetamide"
},
{
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-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulf
anyl]-N,N-dimethylacetamide"
},
{
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-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulf
anyl]-N,N-dimethyl-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,N-dimethyl-2-[(5-methyl-2-p-phenetyl-oxazol-4-yl)methylt
hio]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/C17H22N2O3S/c1-5-21-14-8-6-13(7-9-14)17-18-15(12(
2)22-17)10-23-11-16(20)19(3)4/h6-9H,5,10-11H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HCSLOQITHKIYKK-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 { 27, 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 "334.13511374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H22N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N(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=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N(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 { 809, 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 "334.13511374"
}
},
count {
heavy-atom 23,
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
}
}
}