PC-Compounds ::= {
{
id {
id cid 57863864
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
13,
13,
13,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
25,
25,
25
},
aid2 {
9,
13,
10,
12,
14,
23,
25,
11,
14,
17,
8,
12,
24,
9,
10,
26,
27,
18,
16,
28,
29,
15,
14,
30,
31,
19,
20,
24,
32,
33,
34,
35,
36,
37,
38,
39,
21,
40,
22,
41,
23,
42,
23,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
triple,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 77414, 10, -4 },
{ 106328, 10, -4 },
{ 57524, 10, -4 },
{ 98238, 10, -4 },
{ 55714, 10, -4 },
{ 90147, 10, -4 },
{ 2, 10, 0 },
{ 93238, 10, -4 },
{ 8736, 10, -3 },
{ 103238, 10, -4 },
{ 45768, 10, -4 },
{ 98238, 10, -4 },
{ 71537, 10, -4 },
{ 61591, 10, -4 },
{ 98238, 10, -4 },
{ 3989, 10, -3 },
{ 59781, 10, -4 },
{ 109115, 10, -4 },
{ 106898, 10, -4 },
{ 89577, 10, -4 },
{ 106898, 10, -4 },
{ 89577, 10, -4 },
{ 98238, 10, -4 },
{ 29945, 10, -4 },
{ 89577, 10, -4 },
{ 92932, 10, -4 },
{ 85651, 10, -4 },
{ 40196, 10, -4 },
{ 47477, 10, -4 },
{ 77109, 10, -4 },
{ 69828, 10, -4 },
{ 45463, 10, -4 },
{ 38182, 10, -4 },
{ 65445, 10, -4 },
{ 62303, 10, -4 },
{ 54117, 10, -4 },
{ 114131, 10, -4 },
{ 11276, 10, -3 },
{ 104099, 10, -4 },
{ 112267, 10, -4 },
{ 84208, 10, -4 },
{ 112267, 10, -4 },
{ 84208, 10, -4 },
{ 86477, 10, -4 },
{ 84208, 10, -4 },
{ 92677, 10, -4 }
},
y {
{ 21581, 10, -4 },
{ 5026, 10, -4 },
{ 19491, 10, -4 },
{ -40852, 10, -4 },
{ 36716, 10, -4 },
{ 5026, 10, -4 },
{ 41671, 10, -4 },
{ 14537, 10, -4 },
{ 22627, 10, -4 },
{ 14537, 10, -4 },
{ 35671, 10, -4 },
{ -852, 10, -4 },
{ 29672, 10, -4 },
{ 28626, 10, -4 },
{ -10852, 10, -4 },
{ 43761, 10, -4 },
{ 45852, 10, -4 },
{ 22627, 10, -4 },
{ -15852, 10, -4 },
{ -15852, 10, -4 },
{ -25852, 10, -4 },
{ -25852, 10, -4 },
{ -30852, 10, -4 },
{ 42716, 10, -4 },
{ -45852, 10, -4 },
{ 25345, 10, -4 },
{ 28586, 10, -4 },
{ 32953, 10, -4 },
{ 29711, 10, -4 },
{ 3239, 10, -3 },
{ 35631, 10, -4 },
{ 46479, 10, -4 },
{ 49721, 10, -4 },
{ 4333, 10, -3 },
{ 51516, 10, -4 },
{ 48374, 10, -4 },
{ 18982, 10, -4 },
{ 27643, 10, -4 },
{ 26271, 10, -4 },
{ -12752, 10, -4 },
{ -12752, 10, -4 },
{ -28952, 10, -4 },
{ -28952, 10, -4 },
{ -40482, 10, -4 },
{ -48952, 10, -4 },
{ -51221, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
8,
15,
15,
19,
20,
21,
22
},
aid2 {
10,
12,
8,
12,
10,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 473, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371E07B30004000000000000000000000000001600000003000
0000000000000001C000001E04000000000C0CC5DE06B28693081448B807A57254048288202F60
30089821BF4CD80EA6B2E4B53B8F3928E4C611F8A98798FC2ECE20000000000000004000000000
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-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4
-yl]methylsulfanyl]-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 "N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazol
yl]methylthio]-N-methylacetamide"
},
{
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-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1
,3-oxazol-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-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxaz
ol-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 "N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxaz
ol-4-yl]methylsulfanyl]-N-methyl-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-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4
-yl]methylthio]-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/C18H21N3O3S/c1-13-16(11-25-12-17(22)21(2)10-4-9-1
9)20-18(24-13)14-5-7-15(23-3)8-6-14/h5-8H,4,10-12H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "APNHZQZNZBAZIK-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 { 21, 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 "359.13036271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H21N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "359.4"
},
{
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)CCC#N"
},
{
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)CCC#N"
},
{
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 { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "359.13036271"
}
},
count {
heavy-atom 25,
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
}
}
}