PC-Compounds ::= {
{
id {
id cid 57863610
},
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,
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,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
28,
28
},
aid2 {
10,
12,
13,
14,
11,
26,
28,
7,
11,
16,
8,
14,
9,
29,
30,
10,
13,
17,
18,
31,
32,
12,
33,
34,
19,
15,
20,
21,
35,
36,
37,
22,
38,
23,
39,
40,
41,
42,
24,
43,
25,
44,
27,
45,
27,
46,
26,
47,
26,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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 {
{ 73347, 10, -4 },
{ 10226, 10, -3 },
{ 53457, 10, -4 },
{ 9417, 10, -3 },
{ 51646, 10, -4 },
{ 8608, 10, -3 },
{ 41701, 10, -4 },
{ 8917, 10, -3 },
{ 35823, 10, -4 },
{ 83292, 10, -4 },
{ 57524, 10, -4 },
{ 67469, 10, -4 },
{ 9917, 10, -3 },
{ 9417, 10, -3 },
{ 9417, 10, -3 },
{ 55714, 10, -4 },
{ 3989, 10, -3 },
{ 25878, 10, -4 },
{ 105048, 10, -4 },
{ 10283, 10, -3 },
{ 8551, 10, -3 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 10283, 10, -3 },
{ 8551, 10, -3 },
{ 9417, 10, -3 },
{ 24067, 10, -4 },
{ 8551, 10, -3 },
{ 36128, 10, -4 },
{ 4341, 10, -3 },
{ 88865, 10, -4 },
{ 81583, 10, -4 },
{ 73042, 10, -4 },
{ 6576, 10, -3 },
{ 61377, 10, -4 },
{ 58235, 10, -4 },
{ 5005, 10, -3 },
{ 46056, 10, -4 },
{ 23356, 10, -4 },
{ 110064, 10, -4 },
{ 108692, 10, -4 },
{ 100032, 10, -4 },
{ 1082, 10, -2 },
{ 8014, 10, -3 },
{ 36534, 10, -4 },
{ 13834, 10, -4 },
{ 1082, 10, -2 },
{ 8014, 10, -3 },
{ 20423, 10, -4 },
{ 8241, 10, -3 },
{ 8014, 10, -3 },
{ 8861, 10, -3 }
},
y {
{ 14014, 10, -4 },
{ -2542, 10, -4 },
{ 11923, 10, -4 },
{ -48419, 10, -4 },
{ 29149, 10, -4 },
{ -2542, 10, -4 },
{ 28104, 10, -4 },
{ 6969, 10, -4 },
{ 36194, 10, -4 },
{ 15059, 10, -4 },
{ 21059, 10, -4 },
{ 22104, 10, -4 },
{ 6969, 10, -4 },
{ -8419, 10, -4 },
{ -18419, 10, -4 },
{ 38284, 10, -4 },
{ 45329, 10, -4 },
{ 35148, 10, -4 },
{ 15059, 10, -4 },
{ -23419, 10, -4 },
{ -23419, 10, -4 },
{ 53419, 10, -4 },
{ 43239, 10, -4 },
{ -33419, 10, -4 },
{ -33419, 10, -4 },
{ -38419, 10, -4 },
{ 52374, 10, -4 },
{ -53419, 10, -4 },
{ 25386, 10, -4 },
{ 22144, 10, -4 },
{ 17777, 10, -4 },
{ 21019, 10, -4 },
{ 24822, 10, -4 },
{ 28064, 10, -4 },
{ 35763, 10, -4 },
{ 43948, 10, -4 },
{ 40806, 10, -4 },
{ 45977, 10, -4 },
{ 29484, 10, -4 },
{ 11415, 10, -4 },
{ 20075, 10, -4 },
{ 18703, 10, -4 },
{ -20319, 10, -4 },
{ -20319, 10, -4 },
{ 59083, 10, -4 },
{ 42591, 10, -4 },
{ -36519, 10, -4 },
{ -36519, 10, -4 },
{ 5739, 10, -3 },
{ -4805, 10, -3 },
{ -56519, 10, -4 },
{ -58789, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
8,
9,
9,
15,
15,
17,
18,
20,
21,
22,
23,
24,
25
},
aid2 {
13,
14,
8,
14,
13,
17,
18,
20,
21,
22,
23,
24,
25,
27,
27,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 478, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B30004000000000000000000000000001600000003060
0000000000000001D000001E04000000000C0CC5DE06B28693081448A803A57254048288202F60
30089821BF4CD80E26B2E4B53B8F3928E4C611F8A98798FC2ECE20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]meth
ylsulfanyl]-N-methyl-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-
methyl-N-(phenylmethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazo
l-4-yl]methylsulfanyl]-N-methylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]
methylsulfanyl]-N-methylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsul
fanyl]-N-methyl-N-(phenylmethyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]meth
ylthio]-N-methyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H24N2O3S/c1-16-20(23-22(27-16)18-9-11-19(26-3)
12-10-18)14-28-15-21(25)24(2)13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CJZQYWWCZQZXLS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.15076381"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H24N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N(C)CC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N(C)CC3=CC=CC=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 809, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.15076381"
}
},
count {
heavy-atom 28,
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
}
}
}