PC-Compounds ::= {
{
id {
id cid 1994282
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
17,
17,
17,
17,
19,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
4,
18,
20,
16,
18,
16,
20,
21,
44,
7,
8,
9,
10,
11,
12,
27,
28,
29,
30,
31,
32,
33,
34,
35,
14,
36,
15,
37,
14,
15,
16,
38,
39,
18,
19,
40,
41,
20,
42,
43,
22,
23,
24,
45,
25,
46,
26,
47,
26,
48,
49
},
order {
single,
single,
double,
single,
double,
double,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 55322, 10, -4 },
{ 27688, 10, -4 },
{ 42232, 10, -4 },
{ 58412, 10, -4 },
{ 41701, 10, -4 },
{ 50322, 10, -4 },
{ 50322, 10, -4 },
{ 50322, 10, -4 },
{ 40322, 10, -4 },
{ 60322, 10, -4 },
{ 58982, 10, -4 },
{ 41662, 10, -4 },
{ 50322, 10, -4 },
{ 58982, 10, -4 },
{ 41662, 10, -4 },
{ 50322, 10, -4 },
{ 39444, 10, -4 },
{ 45322, 10, -4 },
{ 43511, 10, -4 },
{ 37634, 10, -4 },
{ 35823, 10, -4 },
{ 25878, 10, -4 },
{ 3989, 10, -3 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 24067, 10, -4 },
{ 44122, 10, -4 },
{ 50322, 10, -4 },
{ 56522, 10, -4 },
{ 40322, 10, -4 },
{ 34122, 10, -4 },
{ 40322, 10, -4 },
{ 60322, 10, -4 },
{ 66522, 10, -4 },
{ 60322, 10, -4 },
{ 64352, 10, -4 },
{ 36292, 10, -4 },
{ 64352, 10, -4 },
{ 36292, 10, -4 },
{ 34304, 10, -4 },
{ 35137, 10, -4 },
{ 48651, 10, -4 },
{ 47818, 10, -4 },
{ 47867, 10, -4 },
{ 23356, 10, -4 },
{ 46056, 10, -4 },
{ 13834, 10, -4 },
{ 36534, 10, -4 },
{ 20423, 10, -4 }
},
y {
{ 2811, 10, -4 },
{ 27081, 10, -4 },
{ -67, 10, -2 },
{ -67, 10, -2 },
{ 37262, 10, -4 },
{ -52578, 10, -4 },
{ -42578, 10, -4 },
{ -62578, 10, -4 },
{ -52578, 10, -4 },
{ -52578, 10, -4 },
{ -37578, 10, -4 },
{ -37578, 10, -4 },
{ -22578, 10, -4 },
{ -27578, 10, -4 },
{ -27578, 10, -4 },
{ -12578, 10, -4 },
{ 10901, 10, -4 },
{ 2811, 10, -4 },
{ 20036, 10, -4 },
{ 28126, 10, -4 },
{ 45352, 10, -4 },
{ 44307, 10, -4 },
{ 54488, 10, -4 },
{ 52397, 10, -4 },
{ 62578, 10, -4 },
{ 61532, 10, -4 },
{ -62578, 10, -4 },
{ -68778, 10, -4 },
{ -62578, 10, -4 },
{ -46378, 10, -4 },
{ -52578, 10, -4 },
{ -58778, 10, -4 },
{ -58778, 10, -4 },
{ -52578, 10, -4 },
{ -46378, 10, -4 },
{ -40678, 10, -4 },
{ -40678, 10, -4 },
{ -24478, 10, -4 },
{ -24478, 10, -4 },
{ 14368, 10, -4 },
{ 6441, 10, -4 },
{ 16569, 10, -4 },
{ 24496, 10, -4 },
{ 3791, 10, -3 },
{ 38643, 10, -4 },
{ 55136, 10, -4 },
{ 51749, 10, -4 },
{ 68242, 10, -4 },
{ 66548, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
7,
7,
11,
12,
13,
13,
21,
21,
22,
23,
24,
25
},
aid2 {
4,
18,
16,
18,
16,
11,
12,
14,
15,
14,
15,
22,
23,
24,
25,
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 { 449, 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 4
},
{
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 1
},
{
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 6
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
0000000000000001D000001E00140000000E08819B0033D086D81000A902277276008280092102
A02988213064988828B2C09991842008649502C8C8073780C00FC0000000000000008000000000
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 "3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenyl-p
ropanamide"
},
{
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 "3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpr
opanamide"
},
{
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 "3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-
N-phenylpropanamide"
},
{
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 "3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpr
opanamide"
},
{
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 "3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenyl-p
ropanamide"
},
{
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 "3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenyl-p
ropionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H23N3O2/c1-21(2,3)16-11-9-15(10-12-16)20-23-19
(26-24-20)14-13-18(25)22-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LQGNLOBMLRZUOM-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 { 46, 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 "349.17902698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H23N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "349.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3=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 "CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3=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 { 68, 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 "349.17902698"
}
},
count {
heavy-atom 26,
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
}
}
}