PC-Compounds ::= {
{
id {
id cid 69689726
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34,
34,
35,
37,
37,
37,
38,
38,
38
},
aid2 {
35,
37,
36,
38,
11,
12,
15,
13,
19,
20,
20,
29,
20,
30,
30,
68,
69,
9,
10,
13,
14,
11,
39,
40,
12,
41,
42,
43,
44,
45,
46,
47,
48,
16,
17,
18,
49,
50,
21,
51,
22,
52,
24,
25,
53,
54,
55,
23,
56,
23,
57,
58,
26,
27,
28,
59,
31,
60,
61,
62,
63,
31,
64,
32,
33,
32,
65,
34,
35,
66,
36,
67,
36,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 99942, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 89942, 10, -4 },
{ 84942, 10, -4 },
{ 99942, 10, -4 },
{ 89942, 10, -4 },
{ 104942, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 104942, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 114942, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 119942, 10, -4 },
{ 119942, 10, -4 },
{ 129942, 10, -4 },
{ 114942, 10, -4 },
{ 129942, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 134942, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 20038, 10, -4 },
{ 80193, 10, -4 },
{ 80193, 10, -4 },
{ 98866, 10, -4 },
{ 105768, 10, -4 },
{ 91019, 10, -4 },
{ 84116, 10, -4 },
{ 109692, 10, -4 },
{ 109692, 10, -4 },
{ 77297, 10, -4 },
{ 85267, 10, -4 },
{ 106019, 10, -4 },
{ 99116, 10, -4 },
{ 103972, 10, -4 },
{ 75913, 10, -4 },
{ 78822, 10, -4 },
{ 72622, 10, -4 },
{ 66422, 10, -4 },
{ 103972, 10, -4 },
{ 75913, 10, -4 },
{ 89942, 10, -4 },
{ 116842, 10, -4 },
{ 133042, 10, -4 },
{ 109573, 10, -4 },
{ 111842, 10, -4 },
{ 120312, 10, -4 },
{ 133042, 10, -4 },
{ 141142, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 60671, 10, -4 },
{ 49932, 10, -4 },
{ 26238, 10, -4 },
{ 20062, 10, -4 },
{ 13839, 10, -4 },
{ 13839, 10, -4 },
{ 20062, 10, -4 },
{ 26238, 10, -4 }
},
y {
{ -529, 10, -4 },
{ -21012, 10, -4 },
{ 1655, 10, -3 },
{ -771, 10, -4 },
{ -771, 10, -4 },
{ -1577, 10, -3 },
{ -3077, 10, -3 },
{ -771, 10, -4 },
{ 789, 10, -3 },
{ -771, 10, -4 },
{ 1655, 10, -3 },
{ 789, 10, -3 },
{ -5771, 10, -4 },
{ -1077, 10, -3 },
{ 2521, 10, -3 },
{ -1577, 10, -3 },
{ -1577, 10, -3 },
{ 2521, 10, -3 },
{ 9229, 10, -4 },
{ -5771, 10, -4 },
{ -2577, 10, -3 },
{ -2577, 10, -3 },
{ -3077, 10, -3 },
{ 1655, 10, -3 },
{ 3387, 10, -3 },
{ 1655, 10, -3 },
{ 789, 10, -3 },
{ 3387, 10, -3 },
{ -5771, 10, -4 },
{ -2077, 10, -3 },
{ 2521, 10, -3 },
{ -1577, 10, -3 },
{ -424, 10, -4 },
{ -21117, 10, -4 },
{ -5562, 10, -4 },
{ -15979, 10, -4 },
{ 9471, 10, -4 },
{ -31012, 10, -4 },
{ 11875, 10, -4 },
{ 3904, 10, -4 },
{ -6876, 10, -4 },
{ -2891, 10, -4 },
{ 22656, 10, -4 },
{ 1867, 10, -3 },
{ 3904, 10, -4 },
{ 11875, 10, -4 },
{ -1052, 10, -3 },
{ -1052, 10, -3 },
{ 31316, 10, -4 },
{ 27331, 10, -4 },
{ -1267, 10, -3 },
{ -1267, 10, -3 },
{ 9229, 10, -4 },
{ 1543, 10, -3 },
{ 9229, 10, -4 },
{ -2887, 10, -3 },
{ -2887, 10, -3 },
{ -3697, 10, -3 },
{ 3924, 10, -3 },
{ 11181, 10, -4 },
{ 1099, 10, -3 },
{ 252, 10, -3 },
{ 479, 10, -3 },
{ 3924, 10, -3 },
{ 2521, 10, -3 },
{ 5776, 10, -4 },
{ -27317, 10, -4 },
{ -3387, 10, -3 },
{ -3387, 10, -3 },
{ 9447, 10, -4 },
{ 15671, 10, -4 },
{ 9495, 10, -4 },
{ -31036, 10, -4 },
{ -37212, 10, -4 },
{ -30988, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
14,
14,
16,
17,
18,
18,
21,
22,
24,
25,
26,
28,
29,
29,
30,
32,
33,
34,
35
},
aid2 {
20,
29,
20,
30,
16,
17,
21,
22,
24,
25,
23,
23,
26,
28,
31,
31,
32,
33,
32,
34,
35,
36,
36
}
}
}
}
}
},
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 { 725, 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 1
},
{
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 8
},
{
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 '00000371F07BB0000000000000000000000000000000000000003C78
C1020000000000B1F400001E00100000000E0CC19E0633F6F7481400A003266264008288292122
A00998203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0D30FA0400102001240004080020400
248000000000000000'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 "6,7-dimethoxy-N2-methyl-N2-[[1-(o-tolylmethyl)-4-phenyl-4-
piperidyl]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 "6,7-dimethoxy-N2-methyl-N2-[[1-[(2-methylphenyl)methyl]-4-
phenyl-4-piperidinyl]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 "6,7-dimethoxy-2-N-methyl-2-N-[[1-[(2-methylp
henyl)methyl]-4-phenylpiperidin-4-yl]methyl]quinazoline-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 "6,7-dimethoxy-2-N-methyl-2-N-[[1-[(2-methylphenyl)methyl]-
4-phenylpiperidin-4-yl]methyl]quinazoline-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 "6,7-dimethoxy-N2-methyl-N2-[[1-[(2-methylphenyl)methyl]-4-
phenyl-piperidin-4-yl]methyl]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 "(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-[[1-(2-meth
ylbenzyl)-4-phenyl-4-piperidyl]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/C31H37N5O2/c1-22-10-8-9-11-23(22)20-36-16-14-31(1
5-17-36,24-12-6-5-7-13-24)21-35(2)30-33-26-19-28(38-4)27(37-3)18-25(26)29(32)3
4-30/h5-13,18-19H,14-17,20-21H2,1-4H3,(H2,32,33,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ITSJQFHSANQKTQ-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 { 57, 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 "511.29472544"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H37N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "511.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1CN2CCC(CC2)(CN(C)C3=NC4=CC(=C(C=C4C(=N3)N)OC)O
C)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1CN2CCC(CC2)(CN(C)C3=NC4=CC(=C(C=C4C(=N3)N)OC)O
C)C5=CC=CC=C5"
},
{
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 { 767, 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 "511.29472544"
}
},
count {
heavy-atom 38,
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
}
}
}