PC-Compounds ::= {
{
id {
id cid 70508814
},
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
},
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,
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,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
14,
31,
33,
32,
34,
14,
16,
17,
18,
19,
22,
22,
26,
22,
27,
27,
58,
59,
11,
12,
14,
35,
11,
13,
15,
36,
37,
38,
13,
39,
40,
41,
42,
20,
21,
18,
43,
44,
19,
45,
46,
47,
48,
49,
50,
23,
51,
24,
52,
25,
53,
25,
54,
55,
28,
29,
28,
30,
31,
56,
32,
57,
32,
60,
61,
62,
63,
64,
65
},
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,
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 14,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 15,
bottom 13,
below 36,
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
},
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 },
{ 131769, 10, -4 },
{ 125078, 10, -4 },
{ 116988, 10, -4 },
{ 126769, 10, -4 },
{ 107282, 10, -4 },
{ 141714, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 145782, 10, -4 },
{ 147592, 10, -4 },
{ 72641, 10, -4 },
{ 155727, 10, -4 },
{ 157537, 10, -4 },
{ 161605, 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 },
{ 116267, 10, -4 },
{ 133991, 10, -4 },
{ 130094, 10, -4 },
{ 121978, 10, -4 },
{ 110788, 10, -4 },
{ 116339, 10, -4 },
{ 124853, 10, -4 },
{ 132433, 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 },
{ 142137, 10, -4 },
{ 14507, 10, -3 },
{ 158249, 10, -4 },
{ 161182, 10, -4 },
{ 167771, 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 {
{ 2905, 10, -3 },
{ 4292, 10, -4 },
{ -16192, 10, -4 },
{ 1405, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -1095, 10, -3 },
{ -2595, 10, -3 },
{ 1405, 10, -3 },
{ 10686, 10, -4 },
{ 18117, 10, -4 },
{ 4105, 10, -4 },
{ 2026, 10, -4 },
{ 1905, 10, -3 },
{ 11731, 10, -4 },
{ 1905, 10, -3 },
{ 405, 10, -3 },
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ 20867, 10, -4 },
{ 3641, 10, -4 },
{ -95, 10, -3 },
{ 21912, 10, -4 },
{ 4686, 10, -4 },
{ 13822, 10, -4 },
{ -95, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ 4397, 10, -4 },
{ -16297, 10, -4 },
{ -742, 10, -4 },
{ -11158, 10, -4 },
{ 14291, 10, -4 },
{ -11225, 10, -4 },
{ 20242, 10, -4 },
{ 16474, 10, -4 },
{ 21762, 10, -4 },
{ 23487, 10, -4 },
{ 4105, 10, -4 },
{ -2061, 10, -4 },
{ -3871, 10, -4 },
{ -496, 10, -4 },
{ 238, 10, -2 },
{ 238, 10, -2 },
{ -1776, 10, -4 },
{ 5127, 10, -4 },
{ 19876, 10, -4 },
{ 12973, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 25883, 10, -4 },
{ -2023, 10, -4 },
{ 27576, 10, -4 },
{ -33, 10, -3 },
{ 1447, 10, -3 },
{ 10596, 10, -4 },
{ -22496, 10, -4 },
{ -2905, 10, -3 },
{ -2905, 10, -3 },
{ 14268, 10, -4 },
{ 20491, 10, -4 },
{ 14315, 10, -4 },
{ -5844, 10, -4 },
{ -8146, 10, -4 },
{ -16606, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
15,
15,
20,
21,
23,
24,
26,
26,
27,
28,
29,
30,
31
},
aid2 {
22,
26,
22,
27,
14,
15,
20,
21,
23,
24,
25,
25,
28,
29,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 { 681, 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 '00000371E07BB0000000000000000000000000000001800000003C78
81000000000000B1F400001E00100000000D0CC19E0633F6F7481400A803277274008288292122
A00998213EEC988D6EB2C4F9DB94342A6EC61BCAE827B8D8D38EA0400102000240004080020400
048001000000000000'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-phenylcyclopentyl]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-phenylcyclopentyl]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-phenylcyclopentyl]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-phenylcyclopentyl]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-phenylcyclopentyl]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-phenylcyclopentyl]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/C26H31N5O3/c1-33-22-15-20-21(16-23(22)34-2)28-26(
29-24(20)27)31-12-10-30(11-13-31)25(32)19-9-8-18(14-19)17-6-4-3-5-7-17/h3-7,15
-16,18-19H,8-14H2,1-2H3,(H2,27,28,29)/t18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IDFZGTCXZOGQQN-OALUTQOASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "461.24268987"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H31N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.6"
},
{
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)C4CCC(C4)C5=CC=C
C=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]4CC[C@@H](C
4)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 "461.24268987"
}
},
count {
heavy-atom 34,
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
}
}
}