PC-Compounds ::= {
{
id {
id cid 69689011
},
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
},
element {
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,
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,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
19,
20,
20,
21,
21,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
22,
24,
23,
25,
12,
13,
39,
11,
15,
16,
16,
17,
16,
18,
18,
45,
46,
9,
10,
11,
14,
12,
26,
27,
13,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
40,
41,
42,
19,
20,
19,
21,
22,
43,
23,
44,
23,
47,
48,
49,
50,
51,
52
},
order {
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,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 108622, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 93622, 10, -4 },
{ 108622, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 113622, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 88872, 10, -4 },
{ 88872, 10, -4 },
{ 107545, 10, -4 },
{ 114448, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 99698, 10, -4 },
{ 92796, 10, -4 },
{ 118371, 10, -4 },
{ 118371, 10, -4 },
{ 92422, 10, -4 },
{ 98622, 10, -4 },
{ 104822, 10, -4 },
{ 111722, 10, -4 },
{ 87501, 10, -4 },
{ 81301, 10, -4 },
{ 75101, 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 {
{ 5447, 10, -4 },
{ -15036, 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 },
{ -4795, 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 },
{ -1007, 10, -3 },
{ 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 },
{ -4795, 10, -4 },
{ -10995, 10, -4 },
{ -4795, 10, -4 },
{ 27895, 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 },
{ -4689, 10, -4 },
{ -6991, 10, -4 },
{ -15451, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
17,
17,
18,
19,
20,
21,
22
},
aid2 {
16,
17,
16,
18,
19,
20,
19,
21,
22,
23,
23
}
}
}
}
}
},
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 { 432, 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 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 5
},
{
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
80000000000000B1F000001E00100000000E0CC19E0633F6F7C81400A003266264008288292122
A00198A03EEC988D2EA2C4F8DB84342A6ED01BCAE827B0D0130F20400102000240004080020400
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-methyl-4-piperidyl)methyl]q
uinazoline-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-methyl-4-piperidinyl)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-methylpiper
idin-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-methylpiperidin-4-yl)meth
yl]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-methylpiperidin-4-yl)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-methyl-
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/C18H27N5O2/c1-18(5-7-20-8-6-18)11-23(2)17-21-13-1
0-15(25-4)14(24-3)9-12(13)16(19)22-17/h9-10,20H,5-8,11H2,1-4H3,(H2,19,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MCXAIELBMNBSDK-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 "345.21647512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H27N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "345.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CCNCC1)CN(C)C2=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 "CC1(CCNCC1)CN(C)C2=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 { 855, 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 "345.21647512"
}
},
count {
heavy-atom 25,
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
}
}
}