PC-Compounds ::= {
{
id {
id cid 68518500
},
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 {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
39,
12,
22,
8,
10,
13,
8,
16,
9,
16,
16,
34,
35,
8,
9,
11,
12,
17,
18,
14,
23,
15,
24,
25,
26,
15,
27,
28,
19,
29,
20,
30,
21,
31,
21,
32,
33,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 83549, 10, -4 },
{ 14534, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 32018, 10, -4 },
{ 49338, 10, -4 },
{ 23358, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 14418, 10, -4 },
{ 14418, 10, -4 },
{ 23358, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 5932, 10, -4 },
{ 1449, 10, -3 },
{ 20258, 10, -4 },
{ 17988, 10, -4 },
{ 26458, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 49338, 10, -4 },
{ 35309, 10, -4 },
{ 63368, 10, -4 },
{ 49338, 10, -4 },
{ 63368, 10, -4 },
{ 49338, 10, -4 },
{ 54708, 10, -4 },
{ 9094, 10, -4 },
{ 599, 10, -4 },
{ 277, 10, -3 },
{ 93549, 10, -4 }
},
y {
{ 35967, 10, -4 },
{ 66546, 10, -4 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 212, 10, -2 },
{ 35853, 10, -4 },
{ 56547, 10, -4 },
{ 212, 10, -2 },
{ 40992, 10, -4 },
{ 51408, 10, -4 },
{ 512, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 112, 10, -2 },
{ 71646, 10, -4 },
{ 29654, 10, -4 },
{ 26569, 10, -4 },
{ 181, 10, -2 },
{ 15831, 10, -4 },
{ 37871, 10, -4 },
{ 54529, 10, -4 },
{ 324, 10, -2 },
{ 81, 10, -2 },
{ 243, 10, -2 },
{ 0, 10, 0 },
{ 81, 10, -2 },
{ 624, 10, -2 },
{ 531, 10, -2 },
{ 76979, 10, -4 },
{ 74808, 10, -4 },
{ 66313, 10, -4 },
{ 35967, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
7,
7,
7,
9,
10,
10,
11,
12,
14,
17,
18,
19,
20
},
aid2 {
8,
16,
9,
16,
8,
9,
11,
12,
17,
18,
14,
15,
15,
19,
20,
21,
21
}
}
}
}
}
},
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 { 334, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 3
},
{
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 '00000371E07BA0000400000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C0C819E0633F6F7481400A003266264048288292162
A00998202F6C988E2EE2C4F9DB8534286CC013D8E827B0C0100E00000100000210000000020000
042000000000000000'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 "8-methoxy-N4-methyl-N4-phenyl-quinazoline-2,4-diamine;hydr
ochloride"
},
{
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 "8-methoxy-N4-methyl-N4-phenylquinazoline-2,4-diamine;hydro
chloride"
},
{
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 "8-methoxy-4-N-methyl-4-N-phenylquinazoline-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 "8-methoxy-4-N-methyl-4-N-phenylquinazoline-2,4-diamine;hyd
rochloride"
},
{
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 "8-methoxy-N4-methyl-N4-phenyl-quinazoline-2,4-diamine;hydr
ochloride"
},
{
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 "(2-amino-8-methoxy-quinazolin-4-yl)-methyl-phenyl-amine;hy
drochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H16N4O.ClH/c1-20(11-7-4-3-5-8-11)15-12-9-6-10-
13(21-2)14(12)18-16(17)19-15;/h3-10H,1-2H3,(H2,17,18,19);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BUBXQIXWTOLHNE-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 "316.1090889"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H17ClN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "316.78"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=CC=CC=C1)C2=NC(=NC3=C2C=CC=C3OC)N.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(C1=CC=CC=C1)C2=NC(=NC3=C2C=CC=C3OC)N.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 { 643, 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 "316.1090889"
}
},
count {
heavy-atom 22,
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
}
}
}