PC-Compounds ::= {
{
id {
id cid 70170264
},
atoms {
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90,
91,
92,
93,
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element {
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o,
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o,
n,
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c,
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h
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bonds {
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5,
5,
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6,
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7,
7,
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39,
41,
42,
42,
43,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48
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45,
40,
46,
43,
47,
44,
48,
11,
23,
24,
17,
26,
71,
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34,
26,
41,
29,
34,
37,
41,
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13,
49,
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15,
52,
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16,
54,
55,
16,
56,
57,
58,
59,
18,
19,
60,
20,
61,
62,
21,
63,
64,
22,
65,
66,
22,
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68,
69,
70,
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32,
72,
33,
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40,
79,
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80,
81,
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44,
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85,
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87,
88,
89,
90,
91,
92,
93,
94
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order {
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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3,
4,
5,
6,
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10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
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31,
32,
33,
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35,
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38,
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46,
47,
48,
49,
50,
51,
52,
53,
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55,
56,
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60,
61,
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66,
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78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
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{ 1403, 10, -3 },
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},
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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7,
8,
8,
9,
9,
10,
10,
23,
24,
24,
25,
25,
26,
27,
28,
29,
30,
30,
31,
32,
33,
36,
37,
38,
39,
42,
43
},
aid2 {
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41,
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41,
25,
27,
28,
29,
31,
30,
32,
33,
36,
37,
39,
38,
35,
35,
40,
42,
40,
43,
44,
44
}
}
}
}
}
},
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 { 774, 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 10
},
{
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 '00000371F07FB8000000000000000000000000000000000000003C78
C1830000000000B1FE00001E00100000000C2CC19E0637F6F7C81400A003266364008288293122
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048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-cyclohexyl-6,7-dimethoxy-N-phenyl-quinazolin-4-amine;N-c
yclohexyl-6,7-dimethoxy-quinazolin-4-amine"
},
{
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 "N-cyclohexyl-6,7-dimethoxy-N-phenyl-4-quinazolinamine;N-cy
clohexyl-6,7-dimethoxy-4-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-cyclohexyl-6,7-dimethoxy-N-phenylquinazoli
n-4-amine;N-cyclohexyl-6,7-dimethoxyquinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-cyclohexyl-6,7-dimethoxy-N-phenylquinazolin-4-amine;N-cy
clohexyl-6,7-dimethoxyquinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-cyclohexyl-6,7-dimethoxy-N-phenyl-quinazolin-4-amine;N-c
yclohexyl-6,7-dimethoxy-quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "cyclohexyl-(6,7-dimethoxyquinazolin-4-yl)amine;cyclohexyl-
(6,7-dimethoxyquinazolin-4-yl)-phenyl-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/C22H25N3O2.C16H21N3O2/c1-26-20-13-18-19(14-21(20)
27-2)23-15-24-22(18)25(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-20-14-8-12-13(9-15
(14)21-2)17-10-18-16(12)19-11-6-4-3-5-7-11/h3,5-6,9-10,13-15,17H,4,7-8,11-12H2
,1-2H3;8-11H,3-7H2,1-2H3,(H,17,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "TUUPOLCSRAUVFX-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "650.35805397"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C38H46N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "650.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3CCCCC3)OC.COC1=C(C=C2C(=C1)C(
=NC=N2)N(C3CCCCC3)C4=CC=CC=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3CCCCC3)OC.COC1=C(C=C2C(=C1)C(
=NC=N2)N(C3CCCCC3)C4=CC=CC=C4)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 { 104, 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 "650.35805397"
}
},
count {
heavy-atom 48,
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 2,
tautomers -1
}
}
}