PC-Compounds ::= {
{
id {
id cid 70953568
},
atoms {
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80,
81,
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84,
85,
86,
87,
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89,
90,
91,
92,
93,
94
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element {
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
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bonds {
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1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
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36,
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38,
38,
38,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45
},
aid2 {
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33,
34,
44,
35,
45,
16,
17,
18,
13,
20,
57,
21,
30,
31,
20,
29,
26,
29,
29,
36,
71,
37,
42,
43,
39,
40,
80,
39,
41,
14,
15,
46,
16,
47,
48,
17,
49,
50,
51,
52,
53,
54,
19,
55,
56,
21,
22,
23,
24,
25,
26,
28,
27,
58,
27,
59,
32,
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34,
61,
62,
63,
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66,
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35,
68,
37,
69,
70,
35,
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72,
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74,
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76,
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41,
78,
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81,
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85,
86,
87,
88,
89,
90,
91,
92,
93,
94
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order {
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single,
single,
single,
single,
single,
single,
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single,
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single,
single,
single,
single,
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single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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4,
5,
6,
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8,
9,
10,
11,
12,
13,
14,
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16,
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18,
19,
20,
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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,
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60,
61,
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66,
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71,
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79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
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{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
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{ 72641, 10, -4 },
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},
y {
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{ 415, 10, -3 },
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{ 35071, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
19,
19,
20,
21,
22,
23,
23,
24,
25,
26,
28,
32,
34
},
aid2 {
20,
29,
26,
29,
21,
22,
23,
24,
25,
26,
28,
27,
27,
32,
34,
35,
35
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 903, 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 11
},
{
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 3
},
{
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 15
},
{
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 '00000371F07FF0000000000000000000000000000001000000003C78
81000000000000B1F400001E00100000000C2CE19E0633F6F7C81400A003266264008288292122
A00998A03EEC988F6EA2C4F9DB973C2AEED01BDAE827B0D0330E20400102000A40004080020400
148000000000000000'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 "N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dime
thylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-piperidyl]-6,7-dimethox
y-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 "2021.05.07"
},
value sval "N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dime
thylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-piperidinyl]-6,7-dimeth
oxyquinazoline-2,4-diamine"
},
{
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 "2-N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-
4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]pip
eridin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine"
},
{
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 "2-N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-4-N-[1-[[2-(di
methylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dime
thoxyquinazoline-2,4-diamine"
},
{
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 "N2-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-N4-[1-[[2-(dime
thylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimeth
oxy-quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[3-[2-(dimethylamino)ethoxy]-2-[[4-[[2-[2-(2-imidazolin-2-
yl)ethylamino]-6,7-dimethoxy-quinazolin-4-yl]amino]piperidino]methyl]phenyl]-d
imethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H49N9O3/c1-40(2)18-19-45-28-9-7-8-27(41(3)4)25
(28)22-42-16-11-23(12-17-42)37-32-24-20-29(43-5)30(44-6)21-26(24)38-33(39-32)3
6-13-10-31-34-14-15-35-31/h7-9,20-21,23H,10-19,22H2,1-6H3,(H,34,35)(H2,36,37,3
8,39)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QRTMXGRCZFTIMA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "619.39583646"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H49N9O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "619.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCOC1=CC=CC(=C1CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)OC)
OC)NCCC5=NCCN5)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCOC1=CC=CC(=C1CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)OC)
OC)NCCC5=NCCN5)N(C)C"
},
{
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 { 112, 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 "619.39583646"
}
},
count {
heavy-atom 45,
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
}
}
}