PC-Compounds ::= {
{
id {
id cid 70508867
},
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
},
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,
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,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
34,
34,
34,
35,
35,
35
},
aid2 {
15,
32,
34,
33,
35,
15,
17,
18,
19,
20,
23,
23,
27,
23,
28,
28,
61,
62,
11,
12,
15,
36,
11,
13,
16,
37,
38,
39,
14,
40,
41,
14,
42,
43,
44,
45,
21,
22,
19,
46,
47,
20,
48,
49,
50,
51,
52,
53,
24,
54,
25,
55,
26,
56,
26,
57,
58,
29,
30,
29,
31,
32,
59,
33,
60,
33,
63,
64,
65,
66,
67,
68
},
order {
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 15,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 16,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 115942, 10, -4 },
{ 124602, 10, -4 },
{ 115942, 10, -4 },
{ 124602, 10, -4 },
{ 133263, 10, -4 },
{ 133263, 10, -4 },
{ 107282, 10, -4 },
{ 124602, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 133263, 10, -4 },
{ 115942, 10, -4 },
{ 72641, 10, -4 },
{ 133263, 10, -4 },
{ 115942, 10, -4 },
{ 124602, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 115942, 10, -4 },
{ 119233, 10, -4 },
{ 109836, 10, -4 },
{ 113822, 10, -4 },
{ 128588, 10, -4 },
{ 120617, 10, -4 },
{ 135383, 10, -4 },
{ 139369, 10, -4 },
{ 139369, 10, -4 },
{ 135383, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 100742, 10, -4 },
{ 104728, 10, -4 },
{ 79181, 10, -4 },
{ 75195, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 138632, 10, -4 },
{ 110573, 10, -4 },
{ 138632, 10, -4 },
{ 110573, 10, -4 },
{ 124602, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 6935, 10, -3 },
{ 58611, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ 3, 10, 0 },
{ 5242, 10, -4 },
{ -15241, 10, -4 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 0, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ 5347, 10, -4 },
{ -15347, 10, -4 },
{ 208, 10, -4 },
{ -10208, 10, -4 },
{ 15241, 10, -4 },
{ -10275, 10, -4 },
{ 212, 10, -2 },
{ -31, 10, -2 },
{ 6077, 10, -4 },
{ -826, 10, -4 },
{ 2475, 10, -3 },
{ 2475, 10, -3 },
{ -826, 10, -4 },
{ 6077, 10, -4 },
{ 13923, 10, -4 },
{ 20826, 10, -4 },
{ 2475, 10, -3 },
{ 2475, 10, -3 },
{ -826, 10, -4 },
{ 6077, 10, -4 },
{ 20826, 10, -4 },
{ 13923, 10, -4 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ -362, 10, -2 },
{ 11546, 10, -4 },
{ -21546, 10, -4 },
{ -281, 10, -2 },
{ -281, 10, -2 },
{ 15218, 10, -4 },
{ 21441, 10, -4 },
{ 15265, 10, -4 },
{ -4894, 10, -4 },
{ -7196, 10, -4 },
{ -15656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
16,
16,
21,
22,
24,
25,
27,
27,
28,
29,
30,
31,
32
},
aid2 {
23,
27,
23,
28,
15,
16,
21,
22,
24,
25,
26,
26,
29,
30,
29,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 696, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 5
},
{
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 "2021.05.07"
},
value binary '00000371F07BB0000000000000000000000000000000000000003C78
C1020000000000B1F400001E00100000000D0CC19E0633F6F7481400A803277274008288292122
A00998213EEC988D6EB2C4F9DB94342A6EC61BCAE827B8D8D38EA0400102000240004080060400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-
[(1S,3S)-3-phenylcyclohexyl]methanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[
(1S,3S)-3-phenylcyclohexyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[
(1S,3S)-3-phenylcyclohexyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[
(1S,3S)-3-phenylcyclohexyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]
-[(1S,3S)-3-phenylcyclohexyl]methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-[(1S
,3S)-3-phenylcyclohexyl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H33N5O3/c1-34-23-16-21-22(17-24(23)35-2)29-27(
30-25(21)28)32-13-11-31(12-14-32)26(33)20-10-6-9-19(15-20)18-7-4-3-5-8-18/h3-5
,7-8,16-17,19-20H,6,9-15H2,1-2H3,(H2,28,29,30)/t19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PYVPPDSVPJSEKM-PMACEKPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "475.25833993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCC(C4)C5=CC=
CC=C5)N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)[C@H]4CCC[C@@H](
C4)C5=CC=CC=C5)N)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 938, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.25833993"
}
},
count {
heavy-atom 35,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}