PC-Compounds ::= {
{
id {
id cid 69688507
},
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
},
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,
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,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
22,
22,
23,
24,
25,
25,
26,
26,
27,
29,
29,
29,
30,
30,
30
},
aid2 {
18,
19,
27,
29,
28,
30,
10,
16,
17,
14,
15,
45,
13,
20,
21,
21,
22,
21,
23,
23,
55,
56,
11,
12,
13,
14,
31,
32,
15,
33,
34,
35,
36,
37,
38,
39,
40,
18,
41,
42,
19,
43,
44,
46,
47,
48,
49,
50,
51,
52,
24,
25,
24,
26,
27,
53,
28,
54,
28,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
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,
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
},
conformers {
{
x {
{ 89942, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89942, 10, -4 },
{ 99942, 10, -4 },
{ 72622, 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 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 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 },
{ 79162, 10, -4 },
{ 75176, 10, -4 },
{ 104708, 10, -4 },
{ 100723, 10, -4 },
{ 103042, 10, -4 },
{ 75176, 10, -4 },
{ 79162, 10, -4 },
{ 100723, 10, -4 },
{ 104708, 10, -4 },
{ 78822, 10, -4 },
{ 72622, 10, -4 },
{ 66422, 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 {
{ -24795, 10, -4 },
{ 5447, 10, -4 },
{ -15036, 10, -4 },
{ -4795, 10, -4 },
{ 22526, 10, -4 },
{ 5205, 10, -4 },
{ 5205, 10, -4 },
{ -9795, 10, -4 },
{ -24795, 10, -4 },
{ 5205, 10, -4 },
{ 13865, 10, -4 },
{ 5205, 10, -4 },
{ 205, 10, -4 },
{ 22526, 10, -4 },
{ 13865, 10, -4 },
{ -9795, 10, -4 },
{ -9795, 10, -4 },
{ -19795, 10, -4 },
{ -19795, 10, -4 },
{ 15205, 10, -4 },
{ 205, 10, -4 },
{ 205, 10, -4 },
{ -14795, 10, -4 },
{ -9795, 10, -4 },
{ 5552, 10, -4 },
{ -15142, 10, -4 },
{ 413, 10, -4 },
{ -10003, 10, -4 },
{ 15446, 10, -4 },
{ -25036, 10, -4 },
{ 17851, 10, -4 },
{ 988, 10, -3 },
{ -901, 10, -4 },
{ 3085, 10, -4 },
{ -4544, 10, -4 },
{ -4544, 10, -4 },
{ 28631, 10, -4 },
{ 24646, 10, -4 },
{ 988, 10, -3 },
{ 17851, 10, -4 },
{ -3969, 10, -4 },
{ -10872, 10, -4 },
{ -10872, 10, -4 },
{ -3969, 10, -4 },
{ 27895, 10, -4 },
{ -18718, 10, -4 },
{ -25621, 10, -4 },
{ -25621, 10, -4 },
{ -18718, 10, -4 },
{ 15205, 10, -4 },
{ 21405, 10, -4 },
{ 15205, 10, -4 },
{ 11751, 10, -4 },
{ -21341, 10, -4 },
{ -27895, 10, -4 },
{ -27895, 10, -4 },
{ 15423, 10, -4 },
{ 21646, 10, -4 },
{ 1547, 10, -3 },
{ -2506, 10, -3 },
{ -31236, 10, -4 },
{ -25013, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
22,
22,
23,
24,
25,
26,
27
},
aid2 {
21,
22,
21,
23,
24,
25,
24,
26,
27,
28,
28
}
}
}
}
}
},
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 { 543, 10, 0 }
},
{
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 9
},
{
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 6
},
{
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 '00000371F07BB0000000000000000000000000000000000000003C58
B1000000000000B1F000001E00100000000C8CE19E0633F6F7C81400A003266264008288292122
A00198A03EEC988F6EA2C4F8DB97342A6ED01BDAE827B0D0130E20400102000240004080020400
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 "6,7-dimethoxy-N2-methyl-N2-[(4-morpholino-4-piperidyl)meth
yl]quinazoline-2,4-diamine"
},
{
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 "6,7-dimethoxy-N2-methyl-N2-[[4-(4-morpholinyl)-4-piperidin
yl]methyl]quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-2-N-methyl-2-N-[(4-morpholin-4
-ylpiperidin-4-yl)methyl]quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-2-N-methyl-2-N-[(4-morpholin-4-ylpiperidin-4
-yl)methyl]quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-N2-methyl-N2-[(4-morpholin-4-ylpiperidin-4-y
l)methyl]quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-[(4-morphol
ino-4-piperidyl)methyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H32N6O3/c1-26(14-21(4-6-23-7-5-21)27-8-10-30-1
1-9-27)20-24-16-13-18(29-3)17(28-2)12-15(16)19(22)25-20/h12-13,23H,4-11,14H2,1
-3H3,(H2,22,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KADPQJYQPHTZCO-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 { 12, 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 "416.25358890"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H32N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1(CCNCC1)N2CCOCC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1(CCNCC1)N2CCOCC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC"
},
{
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 { 98, 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 "416.25358890"
}
},
count {
heavy-atom 30,
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
}
}
}