PC-Compounds ::= {
{
id {
id cid 16192072
},
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
element {
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
7,
12,
14,
22,
23,
13,
14,
15,
6,
22,
23,
8,
10,
30,
9,
31,
32,
11,
33,
34,
13,
35,
36,
12,
37,
38,
39,
40,
41,
42,
16,
43,
44,
45,
17,
46,
47,
22,
48,
49,
19,
20,
50,
51,
21,
52,
53,
23,
54,
55,
24,
56,
57,
25,
26,
27,
58,
28,
59,
29,
60,
29,
61,
62
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 10,
below 30,
parity any,
type tetrahedral
}
},
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 166591, 10, -4 },
{ 123289, 10, -4 },
{ 88173, 10, -4 },
{ 13195, 10, -3 },
{ 96263, 10, -4 },
{ 86482, 10, -4 },
{ 15793, 10, -3 },
{ 15793, 10, -3 },
{ 166591, 10, -4 },
{ 14927, 10, -3 },
{ 175251, 10, -4 },
{ 175251, 10, -4 },
{ 14061, 10, -3 },
{ 123289, 10, -4 },
{ 13195, 10, -3 },
{ 114629, 10, -4 },
{ 105969, 10, -4 },
{ 65659, 10, -4 },
{ 55714, 10, -4 },
{ 71537, 10, -4 },
{ 49836, 10, -4 },
{ 97309, 10, -4 },
{ 81482, 10, -4 },
{ 3989, 10, -3 },
{ 34013, 10, -4 },
{ 35823, 10, -4 },
{ 24067, 10, -4 },
{ 25878, 10, -4 },
{ 2, 10, 0 },
{ 15793, 10, -3 },
{ 15581, 10, -3 },
{ 151825, 10, -4 },
{ 170576, 10, -4 },
{ 162605, 10, -4 },
{ 145285, 10, -4 },
{ 153255, 10, -4 },
{ 181357, 10, -4 },
{ 177371, 10, -4 },
{ 177371, 10, -4 },
{ 181357, 10, -4 },
{ 144595, 10, -4 },
{ 136625, 10, -4 },
{ 12575, 10, -3 },
{ 13195, 10, -3 },
{ 13815, 10, -3 },
{ 110644, 10, -4 },
{ 118614, 10, -4 },
{ 109954, 10, -4 },
{ 101984, 10, -4 },
{ 6395, 10, -3 },
{ 71231, 10, -4 },
{ 57422, 10, -4 },
{ 50141, 10, -4 },
{ 73246, 10, -4 },
{ 65964, 10, -4 },
{ 48127, 10, -4 },
{ 55408, 10, -4 },
{ 36534, 10, -4 },
{ 39467, 10, -4 },
{ 20423, 10, -4 },
{ 23356, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ 2249, 10, -4 },
{ 17249, 10, -4 },
{ 6317, 10, -4 },
{ 2249, 10, -4 },
{ -7696, 10, -4 },
{ -9775, 10, -4 },
{ 7249, 10, -4 },
{ 17249, 10, -4 },
{ 22249, 10, -4 },
{ 2249, 10, -4 },
{ 17249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7751, 10, -4 },
{ 2249, 10, -4 },
{ 7249, 10, -4 },
{ -816, 10, -3 },
{ -7114, 10, -4 },
{ -69, 10, -4 },
{ -15204, 10, -4 },
{ 2249, 10, -4 },
{ -1115, 10, -4 },
{ -14159, 10, -4 },
{ -22249, 10, -4 },
{ -5024, 10, -4 },
{ -21204, 10, -4 },
{ -3978, 10, -4 },
{ -12069, 10, -4 },
{ 1049, 10, -4 },
{ 23076, 10, -4 },
{ 16173, 10, -4 },
{ 26999, 10, -4 },
{ 26999, 10, -4 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 16173, 10, -4 },
{ 23076, 10, -4 },
{ 1423, 10, -4 },
{ 8326, 10, -4 },
{ 11999, 10, -4 },
{ 11999, 10, -4 },
{ -7751, 10, -4 },
{ -13951, 10, -4 },
{ -7751, 10, -4 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 11999, 10, -4 },
{ 11999, 10, -4 },
{ -14119, 10, -4 },
{ -10878, 10, -4 },
{ -1154, 10, -4 },
{ -4396, 10, -4 },
{ 589, 10, -3 },
{ 2648, 10, -4 },
{ -21164, 10, -4 },
{ -17922, 10, -4 },
{ -27913, 10, -4 },
{ -8, 10, -4 },
{ -2622, 10, -3 },
{ 1686, 10, -4 },
{ -11421, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
7,
24,
24,
25,
26,
27,
28
},
aid2 {
22,
23,
6,
22,
23,
10,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 47, 10, 1 }
},
{
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 11
},
{
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 '00000371F07B30000000000000000000000000000001600000003440
0000000000000001C000001E00080000000C14E19A06320083000440AA02217210001200002800
001A88013800880820328091108E2000268E00888807BFC8E08E00000000000000000000000000
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 "N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(2-t
etrahydropyran-2-ylethyl)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-N-[2-(2-oxanyl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-
oxadiazol-2-yl]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-N-[2-(oxan-2-yl)ethyl]-3-[5-(4-phen
ylbutyl)-1,3,4-oxadiazol-2-yl]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-N-[2-(oxan-2-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4
-oxadiazol-2-yl]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-N-[2-(oxan-2-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4
-oxadiazol-2-yl]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-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(2-t
etrahydropyran-2-ylethyl)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/C23H33N3O3/c1-26(17-16-20-12-7-8-18-28-20)23(27)1
5-14-22-25-24-21(29-22)13-6-5-11-19-9-3-2-4-10-19/h2-4,9-10,20H,5-8,11-18H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PIBTVILFZPGVNC-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 { 37, 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 "399.25219192"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H33N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCC1CCCCO1)C(=O)CCC2=NN=C(O2)CCCCC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCC1CCCCO1)C(=O)CCC2=NN=C(O2)CCCCC3=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 "2021.05.07"
},
value fval { 685, 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 "399.25219192"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}