PC-Compounds ::= {
{
id {
id cid 69690006
},
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,
22,
22,
22,
23,
23,
24,
24,
25,
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,
14,
15,
17,
13,
20,
21,
17,
22,
53,
21,
29,
21,
30,
30,
68,
69,
11,
12,
13,
16,
14,
38,
39,
15,
40,
41,
42,
43,
44,
45,
46,
47,
18,
19,
23,
48,
24,
49,
50,
51,
52,
26,
27,
28,
25,
54,
25,
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 {
{ 99942, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 99942, 10, -4 },
{ 72622, 10, -4 },
{ 114942, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 89942, 10, -4 },
{ 84942, 10, -4 },
{ 99942, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 104942, 10, -4 },
{ 89942, 10, -4 },
{ 104942, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 119942, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 124942, 10, -4 },
{ 128603, 10, -4 },
{ 111282, 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 },
{ 80193, 10, -4 },
{ 80193, 10, -4 },
{ 98866, 10, -4 },
{ 105768, 10, -4 },
{ 77297, 10, -4 },
{ 85267, 10, -4 },
{ 91019, 10, -4 },
{ 84116, 10, -4 },
{ 109692, 10, -4 },
{ 109692, 10, -4 },
{ 103972, 10, -4 },
{ 75913, 10, -4 },
{ 78822, 10, -4 },
{ 72622, 10, -4 },
{ 66422, 10, -4 },
{ 118042, 10, -4 },
{ 103972, 10, -4 },
{ 75913, 10, -4 },
{ 89942, 10, -4 },
{ 130312, 10, -4 },
{ 128042, 10, -4 },
{ 119573, 10, -4 },
{ 125503, 10, -4 },
{ 133972, 10, -4 },
{ 131703, 10, -4 },
{ 114382, 10, -4 },
{ 105913, 10, -4 },
{ 108182, 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 {
{ 2954, 10, -3 },
{ -4859, 10, -4 },
{ -25342, 10, -4 },
{ 1222, 10, -3 },
{ -5101, 10, -4 },
{ 2088, 10, -3 },
{ -5101, 10, -4 },
{ -20101, 10, -4 },
{ -35101, 10, -4 },
{ -5101, 10, -4 },
{ 356, 10, -3 },
{ -5101, 10, -4 },
{ -10101, 10, -4 },
{ 1222, 10, -3 },
{ 356, 10, -3 },
{ -15101, 10, -4 },
{ 2088, 10, -3 },
{ -20101, 10, -4 },
{ -20101, 10, -4 },
{ 4899, 10, -4 },
{ -10101, 10, -4 },
{ 2954, 10, -3 },
{ -30101, 10, -4 },
{ -30101, 10, -4 },
{ -35101, 10, -4 },
{ 38201, 10, -4 },
{ 2454, 10, -3 },
{ 3454, 10, -3 },
{ -10101, 10, -4 },
{ -25101, 10, -4 },
{ -20101, 10, -4 },
{ -4754, 10, -4 },
{ -25447, 10, -4 },
{ -9892, 10, -4 },
{ -20309, 10, -4 },
{ 5141, 10, -4 },
{ -35342, 10, -4 },
{ 7545, 10, -4 },
{ -426, 10, -4 },
{ -11206, 10, -4 },
{ -7221, 10, -4 },
{ -1485, 10, -3 },
{ -1485, 10, -3 },
{ 18326, 10, -4 },
{ 1434, 10, -3 },
{ -426, 10, -4 },
{ 7545, 10, -4 },
{ -17001, 10, -4 },
{ -17001, 10, -4 },
{ 4899, 10, -4 },
{ 11099, 10, -4 },
{ 4899, 10, -4 },
{ 15511, 10, -4 },
{ -33201, 10, -4 },
{ -33201, 10, -4 },
{ -41301, 10, -4 },
{ 35101, 10, -4 },
{ 4357, 10, -3 },
{ 41301, 10, -4 },
{ 19171, 10, -4 },
{ 2144, 10, -3 },
{ 2991, 10, -3 },
{ 3991, 10, -3 },
{ 3764, 10, -3 },
{ 29171, 10, -4 },
{ 1446, 10, -4 },
{ -31647, 10, -4 },
{ -38201, 10, -4 },
{ -38201, 10, -4 },
{ 5117, 10, -4 },
{ 11341, 10, -4 },
{ 5165, 10, -4 },
{ -35366, 10, -4 },
{ -41542, 10, -4 },
{ -35318, 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,
23,
24,
29,
29,
30,
31,
32,
33,
34
},
aid2 {
21,
29,
21,
30,
18,
19,
23,
24,
25,
25,
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 { 747, 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 2
},
{
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 7
},
{
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
81000000000000B1F400001E00100000000E8CC19E0633F6F7C81400A803266274008288292122
A00998203EEC988D2EA2C4F9DB84342A6ED61BCAE827B0D0D30FA0400102000240004080020400
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)-methyl-amino]m
ethyl]-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]met
hyl]-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]met
hyl]-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]met
hyl]-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)-methyl-amino]
methyl]-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)-methyl-amino]m
ethyl]-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)32-26(35)34-14-12-28(13-15-3
4,19-10-8-7-9-11-19)18-33(4)25-30-21-17-23(37-6)22(36-5)16-20(21)24(29)31-25/h
7-11,16-17H,12-15,18H2,1-6H3,(H,32,35)(H2,29,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UQBCFMNXZAPQJB-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 { 41, 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)(CN(C)C2=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)(CN(C)C2=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 { 106, 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
}
}
}