PC-Compounds ::= {
{
id {
id cid 51224009
},
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
},
element {
cl,
o,
o,
n,
n,
n,
n,
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,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20
},
aid2 {
21,
11,
13,
10,
8,
9,
12,
10,
15,
16,
7,
11,
13,
10,
22,
23,
11,
24,
25,
26,
27,
28,
14,
17,
18,
29,
30,
31,
32,
33,
34,
19,
35,
20,
36,
21,
37,
21,
38
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 3675, 10, -3 },
{ 27336, 10, -4 },
{ 35471, 10, -4 },
{ 43159, 10, -4 },
{ 2366, 10, -3 },
{ 2057, 10, -3 },
{ 41349, 10, -4 },
{ 39538, 10, -4 },
{ 37281, 10, -4 },
{ 3366, 10, -3 },
{ 25526, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 39092, 10, -4 },
{ 53104, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45656, 10, -4 },
{ 46489, 10, -4 },
{ 43845, 10, -4 },
{ 44678, 10, -4 },
{ 26174, 10, -4 },
{ 1936, 10, -3 },
{ 24877, 10, -4 },
{ 44756, 10, -4 },
{ 3657, 10, -3 },
{ 33428, 10, -4 },
{ 52456, 10, -4 },
{ 5927, 10, -3 },
{ 53752, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -53533, 10, -4 },
{ -7655, 10, -4 },
{ 37352, 10, -4 },
{ 19081, 10, -4 },
{ 44397, 10, -4 },
{ 1856, 10, -4 },
{ -7655, 10, -4 },
{ 27172, 10, -4 },
{ 9946, 10, -4 },
{ 36307, 10, -4 },
{ 1856, 10, -4 },
{ 20127, 10, -4 },
{ -13533, 10, -4 },
{ -23533, 10, -4 },
{ 53533, 10, -4 },
{ 43352, 10, -4 },
{ -28533, 10, -4 },
{ -28533, 10, -4 },
{ -38533, 10, -4 },
{ -38533, 10, -4 },
{ -43533, 10, -4 },
{ 22712, 10, -4 },
{ 30639, 10, -4 },
{ 5486, 10, -4 },
{ 13413, 10, -4 },
{ 26293, 10, -4 },
{ 20775, 10, -4 },
{ 13961, 10, -4 },
{ 56054, 10, -4 },
{ 59197, 10, -4 },
{ 51011, 10, -4 },
{ 37186, 10, -4 },
{ 42704, 10, -4 },
{ 49518, 10, -4 },
{ -25433, 10, -4 },
{ -25433, 10, -4 },
{ -41633, 10, -4 },
{ -41633, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
7,
14,
14,
17,
18,
19,
20
},
aid2 {
11,
13,
7,
11,
13,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 348, 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 5
},
{
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 '00000371E073B0000400000000000000000000000001600000003000
0000000000000001C000001E02080000000C02C19A24320083000440AA02217210009200002C05
001A8821B80ED80A66B281B7399B310064CA0198A98798C8208E04000000000000000800000000
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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methyl-
amino]-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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methyla
mino]-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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methyla
mino]-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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methyla
mino]-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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methyl-
amino]-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 "2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methyl-
amino]-N,N-dimethyl-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/C14H17ClN4O2/c1-18(2)13(20)9-19(3)8-12-16-17-14(2
1-12)10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "INPLJQCBGWTKEO-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 { 14, 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 "308.1040035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H17ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.76"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)CN(C)CC1=NN=C(O1)C2=CC=C(C=C2)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)CN(C)CC1=NN=C(O1)C2=CC=C(C=C2)Cl"
},
{
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 { 625, 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 "308.1040035"
}
},
count {
heavy-atom 21,
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
}
}
}