PC-Compounds ::= {
{
id {
id cid 67639167
},
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
},
element {
cl,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
12,
14,
14,
15,
15,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
46,
16,
24,
18,
25,
8,
11,
17,
10,
11,
11,
13,
13,
37,
38,
12,
26,
27,
10,
13,
14,
15,
19,
20,
16,
28,
18,
29,
18,
30,
31,
32,
21,
33,
22,
34,
23,
35,
23,
36,
39,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 48346, 10, -4 },
{ 14061, 10, -4 },
{ 14061, 10, -4 },
{ 66682, 10, -4 },
{ 49362, 10, -4 },
{ 58022, 10, -4 },
{ 49362, 10, -4 },
{ 75343, 10, -4 },
{ 40702, 10, -4 },
{ 40702, 10, -4 },
{ 58022, 10, -4 },
{ 84003, 10, -4 },
{ 49362, 10, -4 },
{ 31762, 10, -4 },
{ 31762, 10, -4 },
{ 22702, 10, -4 },
{ 66682, 10, -4 },
{ 22702, 10, -4 },
{ 92663, 10, -4 },
{ 84003, 10, -4 },
{ 101324, 10, -4 },
{ 92663, 10, -4 },
{ 101324, 10, -4 },
{ 5381, 10, -4 },
{ 14099, 10, -4 },
{ 71358, 10, -4 },
{ 79328, 10, -4 },
{ 31834, 10, -4 },
{ 31834, 10, -4 },
{ 72882, 10, -4 },
{ 66682, 10, -4 },
{ 60482, 10, -4 },
{ 92663, 10, -4 },
{ 78634, 10, -4 },
{ 106693, 10, -4 },
{ 92663, 10, -4 },
{ 54731, 10, -4 },
{ 43993, 10, -4 },
{ 106693, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 20299, 10, -4 },
{ 14123, 10, -4 },
{ 7899, 10, -4 },
{ 58346, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 38059, 10, -4 },
{ 58542, 10, -4 },
{ 583, 10, -2 },
{ 583, 10, -2 },
{ 433, 10, -2 },
{ 283, 10, -2 },
{ 533, 10, -2 },
{ 433, 10, -2 },
{ 533, 10, -2 },
{ 533, 10, -2 },
{ 583, 10, -2 },
{ 383, 10, -2 },
{ 37954, 10, -4 },
{ 58647, 10, -4 },
{ 43092, 10, -4 },
{ 683, 10, -2 },
{ 53508, 10, -4 },
{ 533, 10, -2 },
{ 683, 10, -2 },
{ 583, 10, -2 },
{ 733, 10, -2 },
{ 683, 10, -2 },
{ 43025, 10, -4 },
{ 68542, 10, -4 },
{ 48551, 10, -4 },
{ 48551, 10, -4 },
{ 31754, 10, -4 },
{ 64846, 10, -4 },
{ 683, 10, -2 },
{ 745, 10, -2 },
{ 683, 10, -2 },
{ 471, 10, -2 },
{ 714, 10, -2 },
{ 552, 10, -2 },
{ 795, 10, -2 },
{ 252, 10, -2 },
{ 252, 10, -2 },
{ 714, 10, -2 },
{ 48406, 10, -4 },
{ 46104, 10, -4 },
{ 37644, 10, -4 },
{ 68518, 10, -4 },
{ 74742, 10, -4 },
{ 68566, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
9,
9,
10,
12,
12,
14,
15,
16,
19,
20,
21,
22
},
aid2 {
10,
11,
11,
13,
10,
13,
14,
15,
19,
20,
16,
18,
18,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 391, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371E07BB0000400000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C0CC19E0633F6F7481400A003266264008288292122
A00998203EEC988D2EA2C4F9DB84342A6EC01B4AE827B0D0130E20400102000240004080020400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N2-benzyl-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine;
hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,7-dimethoxy-N2-methyl-N2-(phenylmethyl)quinazoline-2,4-d
iamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-N-benzyl-6,7-dimethoxy-2-N-methylquinazoli
ne-2,4-diamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-N-benzyl-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,7-dimethoxy-N2-methyl-N2-(phenylmethyl)quinazoline-2,4-d
iamine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(4-amino-6,7-dimethoxy-quinazolin-2-yl)-benzyl-methyl-amin
e;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H20N4O2.ClH/c1-22(11-12-7-5-4-6-8-12)18-20-14-
10-16(24-3)15(23-2)9-13(14)17(19)21-18;/h4-10H,11H2,1-3H3,(H2,19,20,21);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FYNZZKNRAJUDTQ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.1353036"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H21ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CC1=CC=CC=C1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CC1=CC=CC=C1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 735, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "360.1353036"
}
},
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 2,
tautomers -1
}
}
}