PC-Compounds ::= {
{
id {
id cid 51070119
},
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,
63,
64
},
element {
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
9,
21,
15,
16,
30,
33,
31,
34,
10,
11,
16,
12,
15,
43,
13,
23,
24,
17,
14,
35,
36,
15,
37,
38,
13,
39,
40,
41,
42,
18,
19,
17,
20,
25,
44,
26,
45,
21,
46,
22,
27,
29,
47,
48,
49,
50,
51,
52,
28,
53,
28,
54,
30,
55,
56,
32,
57,
31,
32,
58,
59,
60,
61,
62,
63,
64
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 60703, 10, -4 },
{ 67469, 10, -4 },
{ 89616, 10, -4 },
{ 51473, 10, -4 },
{ 68794, 10, -4 },
{ 75604, 10, -4 },
{ 51646, 10, -4 },
{ 29945, 10, -4 },
{ 63793, 10, -4 },
{ 81482, 10, -4 },
{ 65659, 10, -4 },
{ 45768, 10, -4 },
{ 35823, 10, -4 },
{ 91427, 10, -4 },
{ 61591, 10, -4 },
{ 79671, 10, -4 },
{ 73794, 10, -4 },
{ 95494, 10, -4 },
{ 97305, 10, -4 },
{ 76884, 10, -4 },
{ 68794, 10, -4 },
{ 68794, 10, -4 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 10544, 10, -3 },
{ 10725, 10, -3 },
{ 60133, 10, -4 },
{ 111317, 10, -4 },
{ 77454, 10, -4 },
{ 60133, 10, -4 },
{ 68794, 10, -4 },
{ 77454, 10, -4 },
{ 42813, 10, -4 },
{ 77454, 10, -4 },
{ 83191, 10, -4 },
{ 75909, 10, -4 },
{ 59643, 10, -4 },
{ 66091, 10, -4 },
{ 44059, 10, -4 },
{ 51341, 10, -4 },
{ 37532, 10, -4 },
{ 3025, 10, -3 },
{ 49124, 10, -4 },
{ 9185, 10, -3 },
{ 94783, 10, -4 },
{ 8278, 10, -3 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 },
{ 28349, 10, -4 },
{ 36534, 10, -4 },
{ 39677, 10, -4 },
{ 107961, 10, -4 },
{ 110894, 10, -4 },
{ 54764, 10, -4 },
{ 117483, 10, -4 },
{ 82823, 10, -4 },
{ 82823, 10, -4 },
{ 45913, 10, -4 },
{ 37443, 10, -4 },
{ 39713, 10, -4 },
{ 74354, 10, -4 },
{ 82823, 10, -4 },
{ 80554, 10, -4 }
},
y {
{ 2935, 10, -4 },
{ 47942, 10, -4 },
{ 19491, 10, -4 },
{ -32942, 10, -4 },
{ -42942, 10, -4 },
{ 29672, 10, -4 },
{ 40898, 10, -4 },
{ 25762, 10, -4 },
{ 12446, 10, -4 },
{ 37762, 10, -4 },
{ 30717, 10, -4 },
{ 32807, 10, -4 },
{ 33853, 10, -4 },
{ 36716, 10, -4 },
{ 39852, 10, -4 },
{ 20536, 10, -4 },
{ 12446, 10, -4 },
{ 27581, 10, -4 },
{ 44807, 10, -4 },
{ 2935, 10, -4 },
{ -2942, 10, -4 },
{ -12942, 10, -4 },
{ 26808, 10, -4 },
{ 16627, 10, -4 },
{ 26536, 10, -4 },
{ 43761, 10, -4 },
{ -17942, 10, -4 },
{ 34626, 10, -4 },
{ -17942, 10, -4 },
{ -27942, 10, -4 },
{ -32942, 10, -4 },
{ -27942, 10, -4 },
{ -27942, 10, -4 },
{ -47942, 10, -4 },
{ 43722, 10, -4 },
{ 4048, 10, -3 },
{ 29217, 10, -4 },
{ 24532, 10, -4 },
{ 26848, 10, -4 },
{ 3009, 10, -3 },
{ 39812, 10, -4 },
{ 36571, 10, -4 },
{ 46562, 10, -4 },
{ 22565, 10, -4 },
{ 50471, 10, -4 },
{ 1019, 10, -4 },
{ 32974, 10, -4 },
{ 27456, 10, -4 },
{ 20642, 10, -4 },
{ 14105, 10, -4 },
{ 10963, 10, -4 },
{ 19149, 10, -4 },
{ 20872, 10, -4 },
{ 48777, 10, -4 },
{ -14842, 10, -4 },
{ 33978, 10, -4 },
{ -14842, 10, -4 },
{ -31042, 10, -4 },
{ -22573, 10, -4 },
{ -24842, 10, -4 },
{ -33312, 10, -4 },
{ -53312, 10, -4 },
{ -51043, 10, -4 },
{ -42573, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
14,
14,
17,
18,
19,
20,
22,
22,
25,
26,
27,
29,
30,
31
},
aid2 {
9,
21,
17,
18,
19,
20,
25,
26,
21,
27,
29,
28,
28,
30,
32,
31,
32
}
}
}
}
}
},
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 { 643, 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 7
},
{
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 1
},
{
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 '00000371E07BB8000000000000000000000000000001600000003060
0000000000000001D000001E00140000000C0CC19E06328693D00400A903A57252008208002622
002898A1BEECDA0D663A84B5BB9431AA66D6198AE9C7FFECBCCE20000100000040004000020000
008000000000000000'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-benzyl-5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)et
hylamino]-2-oxo-ethyl]isoxazole-3-carboxamide"
},
{
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 "5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)ethylamino]
-2-oxoethyl]-N-(phenylmethyl)-3-isoxazolecarboxamide"
},
{
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-benzyl-5-(3,4-dimethoxyphenyl)-N-[2-[2-(di
methylamino)ethylamino]-2-oxoethyl]-1,2-oxazole-3-carboxamide"
},
{
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-benzyl-5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)et
hylamino]-2-oxoethyl]-1,2-oxazole-3-carboxamide"
},
{
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 "5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)ethylamino]
-2-oxidanylidene-ethyl]-N-(phenylmethyl)-1,2-oxazole-3-carboxamide"
},
{
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-benzyl-5-(3,4-dimethoxyphenyl)-N-[2-[2-(dimethylamino)et
hylamino]-2-keto-ethyl]isoxazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H30N4O5/c1-28(2)13-12-26-24(30)17-29(16-18-8-6
-5-7-9-18)25(31)20-15-22(34-27-20)19-10-11-21(32-3)23(14-19)33-4/h5-11,14-15H,
12-13,16-17H2,1-4H3,(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WHQBHWHXTMIUFX-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 { 26, 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 "466.22162007"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H30N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCNC(=O)CN(CC1=CC=CC=C1)C(=O)C2=NOC(=C2)C3=CC(=C(C=C3
)OC)OC"
},
{
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)CCNC(=O)CN(CC1=CC=CC=C1)C(=O)C2=NOC(=C2)C3=CC(=C(C=C3
)OC)OC"
},
{
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 { 971, 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 "466.22162007"
}
},
count {
heavy-atom 34,
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
}
}
}