PC-Compounds ::= {
{
id {
id cid 71030030
},
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
},
element {
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
11,
13,
13,
13,
14,
14,
15,
15,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
16,
19,
17,
20,
7,
9,
13,
9,
11,
9,
12,
12,
33,
34,
8,
21,
22,
18,
23,
24,
11,
12,
14,
15,
25,
26,
27,
16,
28,
17,
29,
17,
30,
31,
32,
35,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 107282, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 102607, 10, -4 },
{ 94636, 10, -4 },
{ 87501, 10, -4 },
{ 81301, 10, -4 },
{ 75101, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 },
{ 6935, 10, -3 },
{ 58611, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ -8812, 10, -4 },
{ 11671, 10, -4 },
{ 11429, 10, -4 },
{ 11429, 10, -4 },
{ -3571, 10, -4 },
{ -18571, 10, -4 },
{ 6429, 10, -4 },
{ 11429, 10, -4 },
{ 6429, 10, -4 },
{ -3571, 10, -4 },
{ 6429, 10, -4 },
{ -8571, 10, -4 },
{ 21429, 10, -4 },
{ -8917, 10, -4 },
{ 11776, 10, -4 },
{ -3779, 10, -4 },
{ 6637, 10, -4 },
{ 6429, 10, -4 },
{ -3846, 10, -4 },
{ 21671, 10, -4 },
{ 168, 10, -3 },
{ 168, 10, -3 },
{ 16179, 10, -4 },
{ 16179, 10, -4 },
{ 21429, 10, -4 },
{ 27629, 10, -4 },
{ 21429, 10, -4 },
{ -15117, 10, -4 },
{ 17976, 10, -4 },
{ 106, 10, -3 },
{ 3329, 10, -4 },
{ 11799, 10, -4 },
{ -21671, 10, -4 },
{ -21671, 10, -4 },
{ 1536, 10, -4 },
{ -766, 10, -4 },
{ -9227, 10, -4 },
{ 21647, 10, -4 },
{ 27871, 10, -4 },
{ 21695, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
10,
10,
10,
11,
14,
15,
16
},
aid2 {
9,
11,
9,
12,
11,
12,
14,
15,
16,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 305, 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 6
},
{
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 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 '00000371E073B0000000000000000000000000000000000000003C40
00000000000000B1F000001E00100000000C0CC19E0633F6F7481400A003266264008288292122
A00198203EEC988D2EA2C4F8DB84342A6EC01B4AE827B0D0130E20400102000240004080020400
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-propyl-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-propylquinazoline-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-propylquinazoli
ne-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-propylquinazoline-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-propyl-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-propyl-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/C14H20N4O2/c1-5-6-18(2)14-16-10-8-12(20-4)11(19-3
)7-9(10)13(15)17-14/h7-8H,5-6H2,1-4H3,(H2,15,16,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LHUMEJMEKVYMKR-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 { 25, 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 "276.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "276.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(C)C1=NC2=CC(=C(C=C2C(=N1)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 "CCCN(C)C1=NC2=CC(=C(C=C2C(=N1)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 { 735, 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 "276.15862589"
}
},
count {
heavy-atom 20,
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
}
}
}