PC-Compounds ::= {
{
id {
id cid 58006175
},
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
},
element {
cl,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
28,
15,
29,
25,
30,
27,
31,
11,
12,
36,
13,
22,
23,
14,
17,
39,
17,
28,
21,
28,
11,
13,
15,
32,
33,
14,
34,
35,
16,
37,
38,
19,
20,
40,
18,
21,
24,
20,
41,
42,
26,
43,
44,
45,
46,
47,
48,
25,
49,
27,
27,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 72622, 10, -4 },
{ 89212, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 71893, 10, -4 },
{ 71546, 10, -4 },
{ 54804, 10, -4 },
{ 63981, 10, -4 },
{ 5492, 10, -3 },
{ 80379, 10, -4 },
{ 71777, 10, -4 },
{ 63291, 10, -4 },
{ 80263, 10, -4 },
{ 63406, 10, -4 },
{ 89096, 10, -4 },
{ 88865, 10, -4 },
{ 5492, 10, -3 },
{ 45981, 10, -4 },
{ 97698, 10, -4 },
{ 97583, 10, -4 },
{ 45981, 10, -4 },
{ 7143, 10, -3 },
{ 62944, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63981, 10, -4 },
{ 9793, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 65684, 10, -4 },
{ 69589, 10, -4 },
{ 57198, 10, -4 },
{ 61103, 10, -4 },
{ 77298, 10, -4 },
{ 69499, 10, -4 },
{ 65594, 10, -4 },
{ 494, 10, -2 },
{ 88793, 10, -4 },
{ 103103, 10, -4 },
{ 102916, 10, -4 },
{ 6523, 10, -3 },
{ 71358, 10, -4 },
{ 7763, 10, -3 },
{ 66106, 10, -4 },
{ 57611, 10, -4 },
{ 59782, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 100967, 10, -4 },
{ 103334, 10, -4 },
{ 94892, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ 40513, 10, -4 },
{ -10474, 10, -4 },
{ 20271, 10, -4 },
{ 40271, 10, -4 },
{ -10274, 10, -4 },
{ -40272, 10, -4 },
{ 9925, 10, -4 },
{ 25063, 10, -4 },
{ 40618, 10, -4 },
{ -25373, 10, -4 },
{ -20273, 10, -4 },
{ -5174, 10, -4 },
{ -35372, 10, -4 },
{ 4825, 10, -4 },
{ -20473, 10, -4 },
{ -40472, 10, -4 },
{ 19924, 10, -4 },
{ 25271, 10, -4 },
{ -25573, 10, -4 },
{ -35572, 10, -4 },
{ 35271, 10, -4 },
{ -50271, 10, -4 },
{ -35172, 10, -4 },
{ 20271, 10, -4 },
{ 25271, 10, -4 },
{ 40271, 10, -4 },
{ 35271, 10, -4 },
{ 35479, 10, -4 },
{ -5575, 10, -4 },
{ 10271, 10, -4 },
{ 50271, 10, -4 },
{ -19126, 10, -4 },
{ -26074, 10, -4 },
{ -4027, 10, -4 },
{ -10975, 10, -4 },
{ -7236, 10, -4 },
{ 3678, 10, -4 },
{ 10627, 10, -4 },
{ 6887, 10, -4 },
{ -46672, 10, -4 },
{ -22536, 10, -4 },
{ -38734, 10, -4 },
{ -50199, 10, -4 },
{ -56471, 10, -4 },
{ -50343, 10, -4 },
{ -29839, 10, -4 },
{ -3201, 10, -3 },
{ -40505, 10, -4 },
{ 14071, 10, -4 },
{ 46471, 10, -4 },
{ -10979, 10, -4 },
{ -2537, 10, -4 },
{ -17, 10, -3 },
{ 10271, 10, -4 },
{ 4071, 10, -4 },
{ 10271, 10, -4 },
{ 50271, 10, -4 },
{ 56471, 10, -4 },
{ 50271, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
13,
15,
16,
17,
18,
18,
19,
21,
24,
25,
26
},
aid2 {
17,
28,
21,
28,
13,
15,
16,
19,
20,
18,
21,
24,
20,
26,
25,
27,
27
}
}
}
}
}
},
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 { 531, 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 8
},
{
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 10
},
{
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 '00000371E07BB0000400000000000000000000000000000000003C60
80000000000000B1F400001E02100000000C0CC19E0633F6F7C81400A003266264008288292122
A00998A03EEC988D6EA2C4F9DB94342A6ED01BCAE827B0D0330E20400102000A40004080020400
148000000000000000'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
'-(2-chloro-6,7-dimethoxy-quinazolin-4-yl)-N-[[2-(dimethylamino)-6-methoxy-phe
nyl]methyl]ethane-1,2-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 "N
'-(2-chloro-6,7-dimethoxy-4-quinazolinyl)-N-[[2-(dimethylamino)-6-methoxypheny
l]methyl]ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-
N-[[2-(dimethylamino)-6-methoxyphenyl]methyl]ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N-[[2-(dimethylamino)-6-methoxypheny
l]methyl]ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-(2-chloranyl-6,7-dimethoxy-quinazolin-4-yl)-N-[[2-(dimethylamino)-6-methoxy-
phenyl]methyl]ethane-1,2-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-[[2-[(2-chloro-6,7-dimethoxy-quinazolin-4-yl)amino]ethy
lamino]methyl]-3-methoxy-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/C22H28ClN5O3/c1-28(2)17-7-6-8-18(29-3)15(17)13-24
-9-10-25-21-14-11-19(30-4)20(31-5)12-16(14)26-22(23)27-21/h6-8,11-12,24H,9-10,
13H2,1-5H3,(H,25,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QLWLLZGDVNCGEH-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 { 39, 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 "445.1880675"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H28ClN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "445.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=C(C(=CC=C1)OC)CNCCNC2=NC(=NC3=CC(=C(C=C32)OC)OC)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=C(C(=CC=C1)OC)CNCCNC2=NC(=NC3=CC(=C(C=C32)OC)OC)Cl"
},
{
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 { 808, 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 "445.1880675"
}
},
count {
heavy-atom 31,
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
}
}
}