PC-Compounds ::= {
{
id {
id cid 69689695
},
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
},
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,
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,
17,
17,
18,
18,
20,
20,
20,
21,
21,
22,
22,
23,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
34,
34,
34,
35,
35,
35
},
aid2 {
19,
32,
34,
33,
35,
14,
15,
19,
13,
20,
46,
19,
25,
26,
24,
27,
24,
28,
28,
62,
63,
11,
12,
13,
16,
14,
36,
37,
15,
38,
39,
40,
41,
42,
43,
44,
45,
17,
18,
21,
47,
22,
48,
24,
49,
50,
23,
51,
23,
52,
53,
54,
55,
56,
57,
58,
59,
29,
30,
29,
31,
32,
60,
33,
61,
33,
64,
65,
66,
67,
68,
69
},
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,
double,
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
},
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 },
{ 89942, 10, -4 },
{ 113603, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 107263, 10, -4 },
{ 89942, 10, -4 },
{ 113603, 10, -4 },
{ 72622, 10, -4 },
{ 107263, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 63961, 10, -4 },
{ 128603, 10, -4 },
{ 128603, 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 },
{ 93928, 10, -4 },
{ 85957, 10, -4 },
{ 118352, 10, -4 },
{ 118352, 10, -4 },
{ 92776, 10, -4 },
{ 99679, 10, -4 },
{ 81282, 10, -4 },
{ 112632, 10, -4 },
{ 84573, 10, -4 },
{ 76607, 10, -4 },
{ 68636, 10, -4 },
{ 112632, 10, -4 },
{ 84573, 10, -4 },
{ 98602, 10, -4 },
{ 123233, 10, -4 },
{ 131703, 10, -4 },
{ 133972, 10, -4 },
{ 133972, 10, -4 },
{ 131703, 10, -4 },
{ 123233, 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 {
{ -3232, 10, -3 },
{ 7562, 10, -4 },
{ -12921, 10, -4 },
{ -15, 10, -1 },
{ 2321, 10, -4 },
{ -2366, 10, -3 },
{ 7321, 10, -4 },
{ -7679, 10, -4 },
{ -2268, 10, -3 },
{ 2321, 10, -4 },
{ 2321, 10, -4 },
{ -634, 10, -3 },
{ 7321, 10, -4 },
{ -634, 10, -3 },
{ -15, 10, -1 },
{ 1232, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ -2366, 10, -3 },
{ 7321, 10, -4 },
{ 2732, 10, -3 },
{ 2732, 10, -3 },
{ 3232, 10, -3 },
{ 2321, 10, -4 },
{ -3232, 10, -3 },
{ -15, 10, -1 },
{ 2321, 10, -4 },
{ -1268, 10, -3 },
{ -7679, 10, -4 },
{ 7667, 10, -4 },
{ -13026, 10, -4 },
{ 2529, 10, -4 },
{ -7888, 10, -4 },
{ 17562, 10, -4 },
{ -22921, 10, -4 },
{ 4441, 10, -4 },
{ 8426, 10, -4 },
{ -2354, 10, -4 },
{ -10325, 10, -4 },
{ 1207, 10, -3 },
{ 1207, 10, -3 },
{ -10325, 10, -4 },
{ -2354, 10, -4 },
{ -1712, 10, -3 },
{ -21106, 10, -4 },
{ -3879, 10, -4 },
{ 1422, 10, -3 },
{ 1422, 10, -3 },
{ 1207, 10, -3 },
{ 1207, 10, -3 },
{ 3042, 10, -3 },
{ 3042, 10, -3 },
{ 3852, 10, -3 },
{ -3542, 10, -3 },
{ -3769, 10, -3 },
{ -2922, 10, -3 },
{ -181, 10, -2 },
{ -9631, 10, -4 },
{ -119, 10, -2 },
{ 13867, 10, -4 },
{ -19226, 10, -4 },
{ -2578, 10, -3 },
{ -2578, 10, -3 },
{ 17538, 10, -4 },
{ 23762, 10, -4 },
{ 17586, 10, -4 },
{ -22945, 10, -4 },
{ -29121, 10, -4 },
{ -22897, 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,
17,
18,
21,
22,
27,
27,
28,
29,
30,
31,
32
},
aid2 {
24,
27,
24,
28,
17,
18,
21,
22,
23,
23,
29,
30,
29,
31,
32,
33,
33
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 68, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB0000000000000000000000000000000000000003C78
81000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A803266274008288292122
A00998A03EEC988D6EA2C4F9DB94342A6EC61BCAE827B0D0D30FA0400102000240004080020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]met
hyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]meth
yl]-N,N-dimethyl-4-phenyl-1-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]meth
yl]-N,N-dimethyl-4-phenylpiperidine-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]meth
yl]-N,N-dimethyl-4-phenylpiperidine-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]me
thyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]met
hyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H34N6O3/c1-31(2)25(33)32-12-10-26(11-13-32,18-
8-6-5-7-9-18)17-28-16-23-29-20-15-22(35-4)21(34-3)14-19(20)24(27)30-23/h5-9,14
-15,28H,10-13,16-17H2,1-4H3,(H2,27,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FDEISQGFFZCKKM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 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 "478.26923897"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H34N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "478.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "478.26923897"
}
},
count {
heavy-atom 35,
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
}
}
}