PC-Compounds ::= {
{
id {
id cid 46111871
},
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,
65,
66,
67,
68,
69,
70,
71,
72
},
element {
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
16,
17,
9,
23,
27,
35,
29,
36,
32,
37,
11,
12,
16,
17,
19,
53,
18,
11,
14,
15,
38,
39,
40,
13,
41,
42,
17,
43,
44,
45,
46,
47,
48,
49,
50,
18,
22,
20,
51,
52,
21,
54,
55,
24,
25,
23,
56,
26,
27,
57,
28,
58,
30,
31,
29,
29,
59,
32,
60,
33,
61,
34,
34,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
order {
double,
double,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
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,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 113769, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 105148, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 107078, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 98988, 10, -4 },
{ 108769, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 112836, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 106959, 10, -4 },
{ 122782, 10, -4 },
{ 111026, 10, -4 },
{ 126849, 10, -4 },
{ 120971, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 109215, 10, -4 },
{ 92573, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 92382, 10, -4 },
{ 83913, 10, -4 },
{ 86182, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 77331, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 9438, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 100793, 10, -4 },
{ 126426, 10, -4 },
{ 133015, 10, -4 },
{ 123493, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 103551, 10, -4 },
{ 111737, 10, -4 },
{ 114879, 10, -4 }
},
y {
{ -19694, 10, -4 },
{ 10306, 10, -4 },
{ -23059, 10, -4 },
{ 70306, 10, -4 },
{ 60306, 10, -4 },
{ -6617, 10, -3 },
{ -4694, 10, -4 },
{ 25306, 10, -4 },
{ -15627, 10, -4 },
{ 10306, 10, -4 },
{ 306, 10, -4 },
{ 306, 10, -4 },
{ 10306, 10, -4 },
{ 15306, 10, -4 },
{ 15306, 10, -4 },
{ -14694, 10, -4 },
{ 15306, 10, -4 },
{ -19694, 10, -4 },
{ 30306, 10, -4 },
{ 40306, 10, -4 },
{ 45306, 10, -4 },
{ -2964, 10, -3 },
{ -31719, 10, -4 },
{ 55306, 10, -4 },
{ 40306, 10, -4 },
{ -40854, 10, -4 },
{ 60306, 10, -4 },
{ 45306, 10, -4 },
{ 55306, 10, -4 },
{ -48944, 10, -4 },
{ -419, 10, -2 },
{ -5808, 10, -3 },
{ -51035, 10, -4 },
{ -59125, 10, -4 },
{ 75306, 10, -4 },
{ 55306, 10, -4 },
{ -75306, 10, -4 },
{ 7206, 10, -4 },
{ -5521, 10, -4 },
{ 1382, 10, -4 },
{ 1382, 10, -4 },
{ -5521, 10, -4 },
{ 9229, 10, -4 },
{ 16132, 10, -4 },
{ 9936, 10, -4 },
{ 18406, 10, -4 },
{ 20675, 10, -4 },
{ 20675, 10, -4 },
{ 18406, 10, -4 },
{ 9936, 10, -4 },
{ 31382, 10, -4 },
{ 24479, 10, -4 },
{ 28406, 10, -4 },
{ 39229, 10, -4 },
{ 46132, 10, -4 },
{ -33788, 10, -4 },
{ 58406, 10, -4 },
{ 34106, 10, -4 },
{ 42206, 10, -4 },
{ -48296, 10, -4 },
{ -36884, 10, -4 },
{ -51683, 10, -4 },
{ -64789, 10, -4 },
{ 69936, 10, -4 },
{ 78406, 10, -4 },
{ 80675, 10, -4 },
{ 60675, 10, -4 },
{ 52206, 10, -4 },
{ 49936, 10, -4 },
{ -77827, 10, -4 },
{ -8097, 10, -3 },
{ -72784, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
9,
18,
21,
21,
22,
24,
25,
26,
26,
27,
28,
30,
31,
32,
33
},
aid2 {
9,
23,
18,
22,
24,
25,
23,
27,
28,
30,
31,
29,
29,
32,
33,
34,
34
}
}
}
}
}
},
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 { 707, 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 13
},
{
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 '00000371F07B38000000000000000000000000000001600000003060
0000000000000001D000001E00140000000D0CC19E06328693D00400A903A57252008208002622
002898A1BEECDA0D663A84F59B9431AA66D6198AE9C7FFD8B28E20000100000040004000020000
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-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxo-propyl]-N-i
sobutyl-5-(3-methoxyphenyl)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 "N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-5-(3
-methoxyphenyl)-N-(2-methylpropyl)-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-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropy
l]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-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-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-5-(3
-methoxyphenyl)-N-(2-methylpropyl)-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 "N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxidanylidene-p
ropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-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-[3-(homoveratrylamino)-3-keto-propyl]-N-isobutyl-5-(3-me
thoxyphenyl)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/C28H35N3O6/c1-19(2)18-31(28(33)23-17-25(37-30-23)
21-7-6-8-22(16-21)34-3)14-12-27(32)29-13-11-20-9-10-24(35-4)26(15-20)36-5/h6-1
0,15-17,19H,11-14,18H2,1-5H3,(H,29,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CAZNREXTSOYMOG-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 { 43, 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 "509.25258584"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H35N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CN(CCC(=O)NCCC1=CC(=C(C=C1)OC)OC)C(=O)C2=NOC(=C2)C3=C
C(=CC=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CN(CCC(=O)NCCC1=CC(=C(C=C1)OC)OC)C(=O)C2=NOC(=C2)C3=C
C(=CC=C3)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 { 103, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.25258584"
}
},
count {
heavy-atom 37,
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
}
}
}