PC-Compounds ::= {
{
id {
id cid 16189039
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
22,
22,
23,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
21,
24,
13,
7,
27,
8,
13,
16,
6,
21,
24,
25,
9,
29,
30,
10,
15,
12,
17,
13,
14,
31,
32,
18,
20,
21,
33,
34,
19,
35,
36,
37,
38,
22,
39,
19,
40,
41,
23,
42,
23,
43,
44,
25,
26,
27,
45,
28,
46,
47,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 58849, 10, -4 },
{ 93966, 10, -4 },
{ 26386, 10, -4 },
{ 85305, 10, -4 },
{ 6694, 10, -3 },
{ 57158, 10, -4 },
{ 35522, 10, -4 },
{ 93966, 10, -4 },
{ 93966, 10, -4 },
{ 102626, 10, -4 },
{ 76645, 10, -4 },
{ 102626, 10, -4 },
{ 85305, 10, -4 },
{ 76645, 10, -4 },
{ 85305, 10, -4 },
{ 76645, 10, -4 },
{ 111565, 10, -4 },
{ 93966, 10, -4 },
{ 85305, 10, -4 },
{ 111565, 10, -4 },
{ 67985, 10, -4 },
{ 120626, 10, -4 },
{ 120626, 10, -4 },
{ 52158, 10, -4 },
{ 42213, 10, -4 },
{ 37213, 10, -4 },
{ 27431, 10, -4 },
{ 2, 10, 0 },
{ 96086, 10, -4 },
{ 100071, 10, -4 },
{ 74525, 10, -4 },
{ 70539, 10, -4 },
{ 78766, 10, -4 },
{ 82751, 10, -4 },
{ 79936, 10, -4 },
{ 79745, 10, -4 },
{ 71276, 10, -4 },
{ 73545, 10, -4 },
{ 111494, 10, -4 },
{ 93966, 10, -4 },
{ 79936, 10, -4 },
{ 111494, 10, -4 },
{ 125983, 10, -4 },
{ 125983, 10, -4 },
{ 39735, 10, -4 },
{ 24149, 10, -4 },
{ 15392, 10, -4 },
{ 15851, 10, -4 }
},
y {
{ -22594, 10, -4 },
{ -11661, 10, -4 },
{ -32344, 10, -4 },
{ 3339, 10, -4 },
{ -36606, 10, -4 },
{ -38686, 10, -4 },
{ -36411, 10, -4 },
{ 8339, 10, -4 },
{ 18339, 10, -4 },
{ 23339, 10, -4 },
{ -11661, 10, -4 },
{ 33339, 10, -4 },
{ -6661, 10, -4 },
{ -21661, 10, -4 },
{ 23339, 10, -4 },
{ 8339, 10, -4 },
{ 17992, 10, -4 },
{ 38339, 10, -4 },
{ 33339, 10, -4 },
{ 38686, 10, -4 },
{ -26661, 10, -4 },
{ 23131, 10, -4 },
{ 33547, 10, -4 },
{ -30025, 10, -4 },
{ -2898, 10, -3 },
{ -2032, 10, -3 },
{ -22399, 10, -4 },
{ -15708, 10, -4 },
{ 2513, 10, -4 },
{ 9415, 10, -4 },
{ -5835, 10, -4 },
{ -12738, 10, -4 },
{ -27487, 10, -4 },
{ -20584, 10, -4 },
{ 20239, 10, -4 },
{ 13708, 10, -4 },
{ 11439, 10, -4 },
{ 297, 10, -3 },
{ 11793, 10, -4 },
{ 44539, 10, -4 },
{ 36439, 10, -4 },
{ 44885, 10, -4 },
{ 2001, 10, -3 },
{ 36668, 10, -4 },
{ -14656, 10, -4 },
{ -111, 10, -2 },
{ -11559, 10, -4 },
{ -20315, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
5,
5,
6,
7,
9,
9,
10,
10,
12,
12,
15,
17,
18,
20,
22,
25,
26
},
aid2 {
21,
24,
7,
27,
6,
21,
24,
25,
10,
15,
12,
17,
18,
20,
19,
22,
19,
23,
23,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 534, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07BB000000000000000000000000000000162C000003060
00000000000000C1F400001E000C0000000C0CC19E043284D3100440AB03A57252049200002E22
003A9821BE6CDA0A66BA80B59B8F318866CE1988E9C7FF80C00E80000200001000000000040000
200000000000000000'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 "N-methyl-3-[5-(5-methylisoxazol-3-yl)-1,3,4-oxadiazol-2-yl
]-N-(1-naphthylmethyl)propanamide"
},
{
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 "N-methyl-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl
]-N-(1-naphthalenylmethyl)propanamide"
},
{
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 "N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxad
iazol-2-yl]-N-(naphthalen-1-ylmethyl)propanamide"
},
{
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 "N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2
-yl]-N-(naphthalen-1-ylmethyl)propanamide"
},
{
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 "N-methyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2
-yl]-N-(naphthalen-1-ylmethyl)propanamide"
},
{
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 "N-methyl-3-[5-(5-methylisoxazol-3-yl)-1,3,4-oxadiazol-2-yl
]-N-(1-naphthylmethyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H20N4O3/c1-14-12-18(24-28-14)21-23-22-19(27-21
)10-11-20(26)25(2)13-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,12H,10-11,13H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HLCCHALVPJUVHV-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 { 28, 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 "376.15354051"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H20N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=NO1)C2=NN=C(O2)CCC(=O)N(C)CC3=CC=CC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=NO1)C2=NN=C(O2)CCC(=O)N(C)CC3=CC=CC4=CC=CC=C43"
},
{
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 { 853, 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 "376.15354051"
}
},
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
}
}
}