PC-Compounds ::= {
{
id {
id cid 70576736
},
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
},
element {
o,
o,
o,
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,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
14,
25,
27,
26,
28,
9,
13,
15,
14,
16,
17,
15,
18,
15,
20,
20,
50,
51,
10,
14,
29,
11,
30,
31,
12,
32,
33,
13,
34,
35,
36,
37,
21,
38,
39,
22,
40,
41,
19,
23,
20,
24,
42,
43,
44,
45,
46,
47,
25,
48,
26,
49,
26,
52,
53,
54,
55,
56,
57
},
order {
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 14,
below 29,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 84592, 10, -4 },
{ 100742, 10, -4 },
{ 104728, 10, -4 },
{ 104728, 10, -4 },
{ 100742, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 79181, 10, -4 },
{ 75195, 10, -4 },
{ 92516, 10, -4 },
{ 96501, 10, -4 },
{ 111267, 10, -4 },
{ 103297, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 },
{ 112842, 10, -4 },
{ 121312, 10, -4 },
{ 119042, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 6935, 10, -3 },
{ 58611, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -1, 10, 0 },
{ 10241, 10, -4 },
{ -10241, 10, -4 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 10347, 10, -4 },
{ -10347, 10, -4 },
{ 5208, 10, -4 },
{ -5208, 10, -4 },
{ 20241, 10, -4 },
{ -5275, 10, -4 },
{ 19, 10, -2 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 },
{ -15369, 10, -4 },
{ -131, 10, -2 },
{ -4631, 10, -4 },
{ 16546, 10, -4 },
{ -16546, 10, -4 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 20218, 10, -4 },
{ 26441, 10, -4 },
{ 20265, 10, -4 },
{ 106, 10, -4 },
{ -2196, 10, -4 },
{ -10656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
18,
18,
19,
19,
23,
24,
25
},
aid2 {
15,
18,
15,
20,
14,
19,
23,
20,
24,
25,
26,
26
}
}
}
}
}
},
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 { 518, 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 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 1
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C58
80000000000000B1F000001E00100000000C2CC19E0633F6F7481400A803277274008288292122
A0019821BEEC988D6EB2C4F8FB94342A6EC61BCAE827B8D8130E20400102000240004080020400
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 "1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N,N-diethyl-pipe
ridine-2-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 "1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N,N-diethyl-2-pip
eridinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N,N
-diethylpiperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N,N-diethylpiperi
dine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-N,N-diethyl-pip
eridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N,N-diethyl-pipe
colinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H29N5O3/c1-5-24(6-2)19(26)15-9-7-8-10-25(15)20
-22-14-12-17(28-4)16(27-3)11-13(14)18(21)23-20/h11-12,15H,5-10H2,1-4H3,(H2,21,
22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BZVLFFLBEOOKLA-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 { 27, 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 "387.22703980"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H29N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)C(=O)C1CCCCN1C2=NC3=CC(=C(C=C3C(=N2)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 "CCN(CC)C(=O)C1CCCCN1C2=NC3=CC(=C(C=C3C(=N2)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 { 938, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.22703980"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}