PC-Compounds ::= {
{
id {
id cid 59242083
},
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
},
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,
c,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
10,
11,
11,
12,
12,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
16,
25,
24,
26,
9,
11,
15,
9,
13,
10,
13,
13,
18,
32,
23,
42,
43,
9,
10,
12,
14,
19,
20,
16,
27,
17,
28,
29,
30,
31,
17,
33,
23,
34,
35,
21,
36,
22,
37,
24,
40,
24,
41,
38,
39,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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,
47,
48,
49
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 5532, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 5222, 10, -3 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 86671, 10, -4 },
{ 31963, 10, -4 },
{ 79181, 10, -4 },
{ 75195, 10, -4 },
{ 81301, 10, -4 },
{ 67272, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 95331, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 84592, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 92422, 10, -4 },
{ 98622, 10, -4 },
{ 104822, 10, -4 }
},
y {
{ -4292, 10, -4 },
{ -3405, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ 1595, 10, -3 },
{ 1595, 10, -3 },
{ 4095, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ 1095, 10, -3 },
{ -1905, 10, -3 },
{ -4397, 10, -4 },
{ 1095, 10, -3 },
{ 16297, 10, -4 },
{ -1905, 10, -3 },
{ 742, 10, -4 },
{ 11158, 10, -4 },
{ 2595, 10, -3 },
{ -1405, 10, -3 },
{ -2905, 10, -3 },
{ -1905, 10, -3 },
{ -3405, 10, -3 },
{ 3095, 10, -3 },
{ -2905, 10, -3 },
{ 675, 10, -4 },
{ -4405, 10, -3 },
{ -10596, 10, -4 },
{ 22496, 10, -4 },
{ -13681, 10, -4 },
{ -2215, 10, -3 },
{ -24419, 10, -4 },
{ 1285, 10, -3 },
{ 14279, 10, -4 },
{ 31776, 10, -4 },
{ 24873, 10, -4 },
{ -785, 10, -3 },
{ -3215, 10, -3 },
{ 25124, 10, -4 },
{ 32027, 10, -4 },
{ -1595, 10, -3 },
{ -4025, 10, -3 },
{ 4405, 10, -3 },
{ 4405, 10, -3 },
{ 6056, 10, -4 },
{ 3754, 10, -4 },
{ -4706, 10, -4 },
{ -4405, 10, -3 },
{ -5025, 10, -3 },
{ -4405, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
8,
8,
10,
11,
11,
12,
14,
16,
19,
20,
21,
22
},
aid2 {
9,
13,
10,
13,
9,
10,
12,
14,
19,
20,
16,
17,
17,
21,
22,
24,
24
}
}
}
}
}
},
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 { 419, 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 7
},
{
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 7
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122
A00998A03E6C988C6EE2C4F9DB9434286CD013C8E827B0C0100E00400100000200000080020000
040000000000000000'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-(2-aminoethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methyl
-quinazoline-2,4-diamine"
},
{
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 "N2-(2-aminoethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methyl
quinazoline-2,4-diamine"
},
{
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-(2-aminoethyl)-6-methoxy-4-N-(4-methoxyp
henyl)-4-N-methylquinazoline-2,4-diamine"
},
{
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-(2-aminoethyl)-6-methoxy-4-N-(4-methoxyphenyl)-4-N-met
hylquinazoline-2,4-diamine"
},
{
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 "N2-(2-azanylethyl)-6-methoxy-N4-(4-methoxyphenyl)-N4-methy
l-quinazoline-2,4-diamine"
},
{
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-(2-aminoethylamino)-6-methoxy-quinazolin-4-yl]-(4-metho
xyphenyl)-methyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H23N5O2/c1-24(13-4-6-14(25-2)7-5-13)18-16-12-1
5(26-3)8-9-17(16)22-19(23-18)21-11-10-20/h4-9,12H,10-11,20H2,1-3H3,(H,21,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XXSHQBJJKKYHEV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.18517499"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.4"
},
{
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=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)NCCN"
},
{
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=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)NCCN"
},
{
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 { 855, 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 "353.18517499"
}
},
count {
heavy-atom 26,
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
}
}
}