PC-Compounds ::= {
{
id {
id cid 69689129
},
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,
76
},
element {
o,
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,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
38,
38,
38,
39,
39,
39
},
aid2 {
25,
35,
36,
38,
37,
39,
12,
13,
16,
14,
20,
21,
21,
29,
21,
30,
30,
69,
70,
10,
11,
14,
15,
12,
40,
41,
13,
42,
43,
44,
45,
46,
47,
48,
49,
17,
18,
19,
50,
51,
22,
52,
23,
53,
25,
26,
54,
55,
56,
24,
57,
24,
58,
59,
27,
28,
60,
32,
61,
32,
62,
31,
33,
31,
34,
63,
36,
64,
37,
65,
66,
67,
68,
37,
71,
72,
73,
74,
75,
76
},
order {
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
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,
76
},
conformers {
{
x {
{ 114942, 10, -4 },
{ 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 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 114942, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 119942, 10, -4 },
{ 119942, 10, -4 },
{ 129942, 10, -4 },
{ 129942, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 134942, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 119942, 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 },
{ 75913, 10, -4 },
{ 103972, 10, -4 },
{ 78822, 10, -4 },
{ 72622, 10, -4 },
{ 66422, 10, -4 },
{ 75913, 10, -4 },
{ 103972, 10, -4 },
{ 89942, 10, -4 },
{ 116842, 10, -4 },
{ 133042, 10, -4 },
{ 133042, 10, -4 },
{ 141142, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 114573, 10, -4 },
{ 123042, 10, -4 },
{ 125312, 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 {
{ 789, 10, -3 },
{ -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 },
{ 3387, 10, -3 },
{ -5771, 10, -4 },
{ -2077, 10, -3 },
{ -1577, 10, -3 },
{ 2521, 10, -3 },
{ -424, 10, -4 },
{ -21117, 10, -4 },
{ -771, 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 },
{ 3924, 10, -3 },
{ 2521, 10, -3 },
{ 5776, 10, -4 },
{ -27317, 10, -4 },
{ -3871, 10, -4 },
{ -614, 10, -3 },
{ 2329, 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 {
6,
6,
7,
7,
15,
15,
17,
18,
19,
19,
22,
23,
25,
26,
27,
28,
29,
29,
30,
31,
33,
34,
36
},
aid2 {
21,
29,
21,
30,
17,
18,
22,
23,
25,
26,
24,
24,
27,
28,
32,
32,
31,
33,
31,
34,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 744, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB0000000000000000000000000000000000000003C78
C1020000000000B1F400001E00100000000E0CC19E0633F6F7481400A003266264008288292122
A00998203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0F30FA0400102000A40004080020400
148000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-N2-[[1-[(2-methoxyphenyl)methyl]-4-phenyl-4-
piperidyl]methyl]-N2-methyl-quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-N2-[[1-[(2-methoxyphenyl)methyl]-4-phenyl-4-
piperidinyl]methyl]-N2-methylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-2-N-[[1-[(2-methoxyphenyl)methyl]-4-p
henylpiperidin-4-yl]methyl]-2-N-methylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-2-N-[[1-[(2-methoxyphenyl)methyl]-4-phenylpi
peridin-4-yl]methyl]-2-N-methylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6,7-dimethoxy-N2-[[1-[(2-methoxyphenyl)methyl]-4-phenyl-pi
peridin-4-yl]methyl]-N2-methyl-quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-[(1-o-anisy
l-4-phenyl-4-piperidyl)methyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C31H37N5O3/c1-35(30-33-25-19-28(39-4)27(38-3)18-2
4(25)29(32)34-30)21-31(23-11-6-5-7-12-23)14-16-36(17-15-31)20-22-10-8-9-13-26(
22)37-2/h5-13,18-19H,14-17,20-21H2,1-4H3,(H2,32,33,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SEEIYQSZQYWQCD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 53, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.28964006"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C31H37N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1(CCN(CC1)CC2=CC=CC=C2OC)C3=CC=CC=C3)C4=NC5=CC(=C(C=C
5C(=N4)N)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1(CCN(CC1)CC2=CC=CC=C2OC)C3=CC=CC=C3)C4=NC5=CC(=C(C=C
5C(=N4)N)OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 86, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "527.28964006"
}
},
count {
heavy-atom 39,
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
}
}
}