PC-Compounds ::= {
{
id {
id cid 70556328
},
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
},
element {
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
21
},
aid2 {
13,
17,
8,
15,
16,
7,
8,
19,
21,
20,
21,
7,
9,
11,
12,
10,
10,
22,
23,
13,
24,
14,
25,
14,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
19,
20,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 14061, 10, -4 },
{ 66682, 10, -4 },
{ 49362, 10, -4 },
{ 49016, 10, -4 },
{ 40356, 10, -4 },
{ 40702, 10, -4 },
{ 40702, 10, -4 },
{ 58022, 10, -4 },
{ 49362, 10, -4 },
{ 58022, 10, -4 },
{ 31762, 10, -4 },
{ 31762, 10, -4 },
{ 22702, 10, -4 },
{ 22702, 10, -4 },
{ 75343, 10, -4 },
{ 66682, 10, -4 },
{ 5381, 10, -4 },
{ 31696, 10, -4 },
{ 40356, 10, -4 },
{ 31696, 10, -4 },
{ 49016, 10, -4 },
{ 49362, 10, -4 },
{ 63392, 10, -4 },
{ 31834, 10, -4 },
{ 31834, 10, -4 },
{ 17344, 10, -4 },
{ 78443, 10, -4 },
{ 80712, 10, -4 },
{ 72243, 10, -4 },
{ 60482, 10, -4 },
{ 66682, 10, -4 },
{ 72882, 10, -4 },
{ 2302, 10, -4 },
{ 0, 10, 0 },
{ 8461, 10, -4 },
{ 26326, 10, -4 },
{ 40356, 10, -4 },
{ 26326, 10, -4 },
{ 54386, 10, -4 }
},
y {
{ 36442, 10, -4 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 77935, 10, -4 },
{ 62935, 10, -4 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 312, 10, -2 },
{ 36547, 10, -4 },
{ 15853, 10, -4 },
{ 31408, 10, -4 },
{ 20992, 10, -4 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 31475, 10, -4 },
{ 77935, 10, -4 },
{ 82935, 10, -4 },
{ 67935, 10, -4 },
{ 67935, 10, -4 },
{ 424, 10, -2 },
{ 343, 10, -2 },
{ 42746, 10, -4 },
{ 9654, 10, -4 },
{ 17871, 10, -4 },
{ 15831, 10, -4 },
{ 243, 10, -2 },
{ 26569, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 36856, 10, -4 },
{ 28396, 10, -4 },
{ 26094, 10, -4 },
{ 81035, 10, -4 },
{ 89135, 10, -4 },
{ 64835, 10, -4 },
{ 64835, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
8,
9,
11,
12,
13,
18,
18
},
aid2 {
7,
8,
19,
21,
20,
21,
7,
9,
11,
12,
10,
10,
13,
14,
14,
19,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 24, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07BA0000000000000000000000000000000000000003C58
80000000000000B1FC00001E00000000000C0CC19E063FF6F7081400A003366764008288293122
A009D8203E6C988C2EE2C4F9DB8434286CC013C8E827B0C0B00E00400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-methoxy-N,N-dimethyl-quinolin-2-amine;pyrimidine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-methoxy-N,N-dimethyl-2-quinolinamine;pyrimidine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-methoxy-N,N-dimethylquinolin-2-amine;pyrim
idine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-methoxy-N,N-dimethylquinolin-2-amine;pyrimidine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-methoxy-N,N-dimethyl-quinolin-2-amine;pyrimidine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(6-methoxy-2-quinolyl)-dimethyl-amine;pyrimidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H14N2O.C4H4N2/c1-14(2)12-7-4-9-8-10(15-3)5-6-1
1(9)13-12;1-2-5-4-6-3-1/h4-8H,1-3H3;1-4H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SFYVXMJCBMVYHV-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "282.14806121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H18N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "282.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=NC2=C(C=C1)C=C(C=C2)OC.C1=CN=CN=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=NC2=C(C=C1)C=C(C=C2)OC.C1=CN=CN=C1"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 511, 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 "282.14806121"
}
},
count {
heavy-atom 21,
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 2,
tautomers -1
}
}
}