PC-Compounds ::= {
{
id {
id cid 68855413
},
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,
50,
51,
52,
53,
54
},
element {
o,
o,
n,
n,
n,
c,
c,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
13,
13,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
27,
27,
27
},
aid2 {
8,
13,
26,
27,
10,
15,
18,
10,
14,
12,
14,
7,
8,
28,
29,
9,
30,
31,
32,
33,
16,
34,
35,
11,
12,
17,
19,
14,
36,
37,
20,
21,
38,
39,
40,
22,
41,
42,
43,
44,
23,
45,
24,
46,
25,
47,
23,
48,
49,
26,
50,
26,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
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,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 93062, 10, -4 },
{ 95331, 10, -4 },
{ 86862, 10, -4 },
{ 29132, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 29132, 10, -4 },
{ 63981, 10, -4 },
{ 49951, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 7801, 10, -3 },
{ 63981, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 }
},
y {
{ 175, 10, -2 },
{ -425, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 325, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 525, 10, -2 },
{ -12847, 10, -4 },
{ -275, 10, -2 },
{ 7847, 10, -4 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -7708, 10, -4 },
{ 2708, 10, -4 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ 31674, 10, -4 },
{ 38577, 10, -4 },
{ 16674, 10, -4 },
{ 23577, 10, -4 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ 1674, 10, -4 },
{ 8577, 10, -4 },
{ 47131, 10, -4 },
{ 556, 10, -2 },
{ 57869, 10, -4 },
{ -19046, 10, -4 },
{ -22131, 10, -4 },
{ -306, 10, -2 },
{ -32869, 10, -4 },
{ 14046, 10, -4 },
{ -163, 10, -2 },
{ -406, 10, -2 },
{ -10829, 10, -4 },
{ 5829, 10, -4 },
{ -244, 10, -2 },
{ -487, 10, -2 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
10,
11,
11,
12,
15,
15,
17,
19,
20,
21,
22,
24,
25
},
aid2 {
10,
14,
12,
14,
11,
12,
17,
19,
20,
21,
22,
23,
24,
25,
23,
26,
26
}
}
}
}
}
},
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 { 414, 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 0
},
{
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 9
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0CA19F0633F6F7081400A003266264048288292122
A00998203E6C988E2EE2C4F9DB8734286CC013D8E827B0C0000E00400000000200000080000000
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 "N-(4-methoxyphenyl)-N-methyl-2-(pentoxymethyl)quinazolin-4
-amine"
},
{
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 "N-(4-methoxyphenyl)-N-methyl-2-(pentoxymethyl)-4-quinazoli
namine"
},
{
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 "N-(4-methoxyphenyl)-N-methyl-2-(pentoxymethy
l)quinazolin-4-amine"
},
{
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 "N-(4-methoxyphenyl)-N-methyl-2-(pentoxymethyl)quinazolin-4
-amine"
},
{
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 "N-(4-methoxyphenyl)-N-methyl-2-(pentoxymethyl)quinazolin-4
-amine"
},
{
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-(amoxymethyl)quinazolin-4-yl]-(4-methoxyphenyl)-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/C22H27N3O2/c1-4-5-8-15-27-16-21-23-20-10-7-6-9-19
(20)22(24-21)25(2)17-11-13-18(26-3)14-12-17/h6-7,9-14H,4-5,8,15-16H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BCANTWPIVIMCGX-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.21032711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H27N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCOCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCOCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC"
},
{
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 { 475, 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 "365.21032711"
}
},
count {
heavy-atom 27,
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
}
}
}