PC-Compounds ::= {
{
id {
id cid 70953569
},
atoms {
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3,
4,
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element {
o,
o,
n,
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c,
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h
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bonds {
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1,
2,
2,
3,
3,
3,
4,
4,
4,
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5,
6,
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32,
32,
33,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
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41,
34,
42,
13,
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15,
10,
17,
54,
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17,
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26,
28,
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35,
73,
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38,
11,
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14,
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51,
16,
52,
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21,
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22,
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55,
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57,
25,
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31,
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32,
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65,
66,
67,
68,
69,
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34,
72,
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76,
77,
39,
78,
79,
40,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
order {
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single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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,
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49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
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65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 115942, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
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{ 6, 10, 0 },
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{ -662, 10, -2 },
{ -6546, 10, -4 },
{ -50369, 10, -4 },
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{ -3, 10, 0 },
{ -238, 10, -2 },
{ -3, 10, 0 },
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{ 6, 10, 0 },
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{ 30265, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
16,
16,
17,
18,
19,
21,
21,
22,
23,
26,
27,
32,
33
},
aid2 {
17,
28,
26,
28,
18,
19,
21,
22,
23,
26,
27,
25,
25,
32,
33,
34,
34
}
}
}
}
}
},
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 { 748, 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 9
},
{
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 2
},
{
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 15
},
{
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 '00000371F07FB0000000000000000000000000000000000000003C78
81000000000000B1F400001E00100000000C2CC19E0633F6F7C81400A003266264008288292122
A00998A03EEC988D6EA2C4F9DB94342A6ED01BCAE827B0D0930EA0400142001240004080028400
248000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2-[2-(diethylamino)ethyl]-N4-[1-[[2-(dimethylamino)-6-pro
pyl-phenyl]methyl]-4-piperidyl]-6,7-dimethoxy-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 "N2-[2-(diethylamino)ethyl]-N4-[1-[[2-(dimethylamino)-6-pro
pylphenyl]methyl]-4-piperidinyl]-6,7-dimethoxyquinazoline-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 "2-N-[2-(diethylamino)ethyl]-4-N-[1-[[2-(dime
thylamino)-6-propylphenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-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 "2-N-[2-(diethylamino)ethyl]-4-N-[1-[[2-(dimethylamino)-6-p
ropylphenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-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 "N2-[2-(diethylamino)ethyl]-N4-[1-[[2-(dimethylamino)-6-pro
pyl-phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-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 "[2-[[4-[[2-[2-(diethylamino)ethylamino]-6,7-dimethoxy-quin
azolin-4-yl]amino]piperidino]methyl]-3-propyl-phenyl]-dimethyl-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/C33H51N7O2/c1-8-12-24-13-11-14-29(38(4)5)27(24)23
-40-18-15-25(16-19-40)35-32-26-21-30(41-6)31(42-7)22-28(26)36-33(37-32)34-17-2
0-39(9-2)10-3/h11,13-14,21-22,25H,8-10,12,15-20,23H2,1-7H3,(H2,34,35,36,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZRLDFMHPCDNNPN-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 { 64, 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 "577.41042390"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H51N7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "577.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC1=C(C(=CC=C1)N(C)C)CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)
OC)OC)NCCN(CC)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC1=C(C(=CC=C1)N(C)C)CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)
OC)OC)NCCN(CC)CC"
},
{
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 { 78, 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 "577.41042390"
}
},
count {
heavy-atom 42,
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
}
}
}