PC-Compounds ::= {
{
id {
id cid 15665937
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
13,
13,
13,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
5,
14,
15,
22,
6,
16,
17,
12,
14,
12,
8,
9,
10,
11,
12,
10,
23,
11,
24,
25,
26,
14,
15,
18,
19,
27,
28,
29,
30,
31,
32,
20,
33,
21,
34,
21,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2366, 10, -3 },
{ 53551, 10, -4 },
{ 2866, 10, -3 },
{ 3675, 10, -3 },
{ 2057, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 39538, 10, -4 },
{ 3366, 10, -3 },
{ 49483, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 35471, 10, -4 },
{ 55361, 10, -4 },
{ 41349, 10, -4 },
{ 51294, 10, -4 },
{ 63496, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 },
{ 29305, 10, -4 },
{ 61527, 10, -4 },
{ 38827, 10, -4 },
{ 54938, 10, -4 },
{ 62848, 10, -4 },
{ 69662, 10, -4 },
{ 64144, 10, -4 }
},
y {
{ 17536, 10, -4 },
{ 15446, 10, -4 },
{ -37852, 10, -4 },
{ 8026, 10, -4 },
{ 8026, 10, -4 },
{ -27852, 10, -4 },
{ -7852, 10, -4 },
{ -22852, 10, -4 },
{ -22852, 10, -4 },
{ -12852, 10, -4 },
{ -12852, 10, -4 },
{ 2148, 10, -4 },
{ 25626, 10, -4 },
{ 17536, 10, -4 },
{ 24581, 10, -4 },
{ -42852, 10, -4 },
{ -42852, 10, -4 },
{ 34762, 10, -4 },
{ 32671, 10, -4 },
{ 42852, 10, -4 },
{ 41807, 10, -4 },
{ 144, 10, -2 },
{ -25952, 10, -4 },
{ -25952, 10, -4 },
{ -9752, 10, -4 },
{ -9752, 10, -4 },
{ -37483, 10, -4 },
{ -45952, 10, -4 },
{ -48222, 10, -4 },
{ -48222, 10, -4 },
{ -45952, 10, -4 },
{ -37483, 10, -4 },
{ 3541, 10, -3 },
{ 32023, 10, -4 },
{ 48516, 10, -4 },
{ 46823, 10, -4 },
{ 8234, 10, -4 },
{ 13752, 10, -4 },
{ 20566, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
6,
6,
7,
7,
8,
9,
13,
13,
15,
18,
19,
20
},
aid2 {
5,
14,
12,
14,
12,
8,
9,
10,
11,
10,
11,
15,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 345, 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 4
},
{
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
0000000000000001D000001E00040000000C0C819B0633D687181400A902277276008288092522
A02988212E6CD88C2FB6C4BD9B84316867E513C8E98798C8208E08000000000800001000000000
100000000000000000'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 "4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-
aniline"
},
{
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 "4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyla
niline"
},
{
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 "4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N
-dimethylaniline"
},
{
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 "4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyla
niline"
},
{
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 "4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethyl-
aniline"
},
{
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 "[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-dimet
hyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H17N3O2/c1-20(2)13-10-8-12(9-11-13)16-18-17(22
-19-16)14-6-4-5-7-15(14)21-3/h4-11H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OICVEUMKDACCNQ-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 { 36, 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 "295.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "295.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CC=C3OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CC=C3OC"
},
{
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 { 514, 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 "295.132076794"
}
},
count {
heavy-atom 22,
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
}
}
}