PC-Compounds ::= {
{
id {
id cid 69950790
},
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,
73,
74,
75
},
element {
o,
o,
o,
n,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
36,
36,
36,
37,
37,
37
},
aid2 {
17,
34,
36,
35,
37,
13,
14,
17,
15,
20,
48,
17,
21,
53,
25,
29,
25,
30,
30,
68,
69,
11,
12,
15,
16,
13,
38,
39,
14,
40,
41,
42,
43,
44,
45,
46,
47,
18,
19,
22,
49,
23,
50,
25,
51,
52,
26,
27,
28,
24,
54,
24,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
31,
32,
31,
33,
34,
66,
35,
67,
35,
70,
71,
72,
73,
74,
75
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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,
73,
74,
75
},
conformers {
{
x {
{ 108603, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 108603, 10, -4 },
{ 81282, 10, -4 },
{ 123603, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 98602, 10, -4 },
{ 108603, 10, -4 },
{ 93602, 10, -4 },
{ 113603, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 113603, 10, -4 },
{ 89942, 10, -4 },
{ 107263, 10, -4 },
{ 72622, 10, -4 },
{ 128603, 10, -4 },
{ 89942, 10, -4 },
{ 107263, 10, -4 },
{ 98602, 10, -4 },
{ 63961, 10, -4 },
{ 133603, 10, -4 },
{ 137263, 10, -4 },
{ 119942, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 20038, 10, -4 },
{ 114429, 10, -4 },
{ 107526, 10, -4 },
{ 88853, 10, -4 },
{ 88853, 10, -4 },
{ 118352, 10, -4 },
{ 118352, 10, -4 },
{ 92776, 10, -4 },
{ 99679, 10, -4 },
{ 93928, 10, -4 },
{ 85957, 10, -4 },
{ 81282, 10, -4 },
{ 84573, 10, -4 },
{ 112632, 10, -4 },
{ 76607, 10, -4 },
{ 68636, 10, -4 },
{ 126703, 10, -4 },
{ 84573, 10, -4 },
{ 112632, 10, -4 },
{ 98602, 10, -4 },
{ 128233, 10, -4 },
{ 136703, 10, -4 },
{ 138972, 10, -4 },
{ 140363, 10, -4 },
{ 142632, 10, -4 },
{ 134163, 10, -4 },
{ 116842, 10, -4 },
{ 114573, 10, -4 },
{ 123042, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 60671, 10, -4 },
{ 49932, 10, -4 },
{ 26238, 10, -4 },
{ 20062, 10, -4 },
{ 13839, 10, -4 },
{ 13839, 10, -4 },
{ 20062, 10, -4 },
{ 26238, 10, -4 }
},
y {
{ -2799, 10, -3 },
{ 11892, 10, -4 },
{ -8591, 10, -4 },
{ -1067, 10, -3 },
{ 6651, 10, -4 },
{ -1933, 10, -3 },
{ 11651, 10, -4 },
{ -3349, 10, -4 },
{ -18349, 10, -4 },
{ 6651, 10, -4 },
{ 6651, 10, -4 },
{ -201, 10, -3 },
{ -201, 10, -3 },
{ -1067, 10, -3 },
{ 11651, 10, -4 },
{ 16651, 10, -4 },
{ -1933, 10, -3 },
{ 21651, 10, -4 },
{ 21651, 10, -4 },
{ 11651, 10, -4 },
{ -2799, 10, -3 },
{ 31651, 10, -4 },
{ 31651, 10, -4 },
{ 36651, 10, -4 },
{ 6651, 10, -4 },
{ -36651, 10, -4 },
{ -2299, 10, -3 },
{ -3299, 10, -3 },
{ 6651, 10, -4 },
{ -8349, 10, -4 },
{ -3349, 10, -4 },
{ 11997, 10, -4 },
{ -8696, 10, -4 },
{ 6859, 10, -4 },
{ -3558, 10, -4 },
{ 21892, 10, -4 },
{ -18591, 10, -4 },
{ 8771, 10, -4 },
{ 12756, 10, -4 },
{ 1976, 10, -4 },
{ -5995, 10, -4 },
{ -5995, 10, -4 },
{ 1976, 10, -4 },
{ -1279, 10, -3 },
{ -16776, 10, -4 },
{ 164, 10, -2 },
{ 164, 10, -2 },
{ 451, 10, -4 },
{ 18551, 10, -4 },
{ 18551, 10, -4 },
{ 164, 10, -2 },
{ 164, 10, -2 },
{ -13961, 10, -4 },
{ 34751, 10, -4 },
{ 34751, 10, -4 },
{ 42851, 10, -4 },
{ -39751, 10, -4 },
{ -4202, 10, -3 },
{ -33551, 10, -4 },
{ -2836, 10, -3 },
{ -1989, 10, -3 },
{ -17621, 10, -4 },
{ -27621, 10, -4 },
{ -3609, 10, -3 },
{ -3836, 10, -3 },
{ 18197, 10, -4 },
{ -14896, 10, -4 },
{ -21449, 10, -4 },
{ -21449, 10, -4 },
{ 21868, 10, -4 },
{ 28092, 10, -4 },
{ 21916, 10, -4 },
{ -18615, 10, -4 },
{ -24791, 10, -4 },
{ -18567, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
16,
16,
18,
19,
22,
23,
29,
29,
30,
31,
32,
33,
34
},
aid2 {
25,
29,
25,
30,
18,
19,
22,
23,
24,
24,
31,
32,
31,
33,
34,
35,
35
}
}
}
}
}
},
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 { 732, 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 3
},
{
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 8
},
{
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 '00000371F07BB0000000000000000000000000000000000000003C78
81000000000000B1F400001E00100000000E8CC19F0633F6F7C81400A803266274008288292122
A00998A03EEC988D6EA2C4F9DB94342A6ED61BCAE827B0D0D30FA0400102000240004080020400
048000000000000000'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 "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]met
hyl]-N-tert-butyl-4-phenyl-piperidine-1-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 "4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]meth
yl]-N-tert-butyl-4-phenyl-1-piperidinecarboxamide"
},
{
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 "4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]meth
yl]-N-tert-butyl-4-phenylpiperidine-1-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 "4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]meth
yl]-N-tert-butyl-4-phenylpiperidine-1-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 "4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]me
thyl]-N-tert-butyl-4-phenyl-piperidine-1-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 "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]met
hyl]-N-tert-butyl-4-phenyl-piperidine-1-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/C28H38N6O3/c1-27(2,3)33-26(35)34-13-11-28(12-14-3
4,19-9-7-6-8-10-19)18-30-17-24-31-21-16-23(37-5)22(36-4)15-20(21)25(29)32-24/h
6-10,15-16,30H,11-14,17-18H2,1-5H3,(H,33,35)(H2,29,31,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BUUGURMGBFCYSE-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 { 31, 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 "506.30053910"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H38N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.6"
},
{
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)(C)NC(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC
)C4=CC=CC=C4"
},
{
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)(C)NC(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC
)C4=CC=CC=C4"
},
{
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 { 115, 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 "506.30053910"
}
},
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
}
}
}