PC-Compounds ::= {
{
id {
id cid 69375948
},
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,
66,
67,
68,
69
},
element {
cl,
cl,
cl,
o,
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
24,
24,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
32,
68,
69,
25,
33,
26,
34,
13,
15,
16,
12,
17,
42,
17,
23,
21,
23,
11,
12,
35,
36,
13,
37,
38,
14,
39,
40,
41,
43,
44,
45,
19,
46,
47,
20,
48,
49,
18,
21,
22,
50,
51,
52,
53,
54,
55,
24,
25,
56,
27,
26,
57,
26,
28,
29,
30,
58,
31,
59,
32,
60,
32,
61,
62,
63,
64,
65,
66,
67
},
order {
single,
single,
single,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 10,
bottom 14,
below 39,
parity any,
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,
66,
67,
68,
69
},
conformers {
{
x {
{ 122786, 10, -4 },
{ 0, 10, 0 },
{ 74139, 10, -4 },
{ 44183, 10, -4 },
{ 44183, 10, -4 },
{ 105465, 10, -4 },
{ 79484, 10, -4 },
{ 88145, 10, -4 },
{ 79484, 10, -4 },
{ 88145, 10, -4 },
{ 96805, 10, -4 },
{ 88145, 10, -4 },
{ 96805, 10, -4 },
{ 96805, 10, -4 },
{ 105465, 10, -4 },
{ 114125, 10, -4 },
{ 79484, 10, -4 },
{ 70824, 10, -4 },
{ 114125, 10, -4 },
{ 122786, 10, -4 },
{ 70824, 10, -4 },
{ 61885, 10, -4 },
{ 88145, 10, -4 },
{ 61885, 10, -4 },
{ 52824, 10, -4 },
{ 52824, 10, -4 },
{ 96805, 10, -4 },
{ 96805, 10, -4 },
{ 105465, 10, -4 },
{ 105465, 10, -4 },
{ 114125, 10, -4 },
{ 114125, 10, -4 },
{ 35504, 10, -4 },
{ 44222, 10, -4 },
{ 82039, 10, -4 },
{ 86024, 10, -4 },
{ 102911, 10, -4 },
{ 98926, 10, -4 },
{ 88145, 10, -4 },
{ 90699, 10, -4 },
{ 94684, 10, -4 },
{ 74115, 10, -4 },
{ 99905, 10, -4 },
{ 102174, 10, -4 },
{ 93705, 10, -4 },
{ 99359, 10, -4 },
{ 103345, 10, -4 },
{ 118111, 10, -4 },
{ 11014, 10, -3 },
{ 111025, 10, -4 },
{ 119495, 10, -4 },
{ 117225, 10, -4 },
{ 119686, 10, -4 },
{ 128155, 10, -4 },
{ 125886, 10, -4 },
{ 61956, 10, -4 },
{ 61956, 10, -4 },
{ 91436, 10, -4 },
{ 105465, 10, -4 },
{ 105465, 10, -4 },
{ 119495, 10, -4 },
{ 38583, 10, -4 },
{ 30122, 10, -4 },
{ 32424, 10, -4 },
{ 50422, 10, -4 },
{ 44246, 10, -4 },
{ 38022, 10, -4 },
{ 1, 10, 0 },
{ 84139, 10, -4 }
},
y {
{ 100369, 10, -4 },
{ 63346, 10, -4 },
{ 126692, 10, -4 },
{ 65128, 10, -4 },
{ 85611, 10, -4 },
{ 20369, 10, -4 },
{ 55369, 10, -4 },
{ 70369, 10, -4 },
{ 85369, 10, -4 },
{ 40369, 10, -4 },
{ 35369, 10, -4 },
{ 50369, 10, -4 },
{ 25369, 10, -4 },
{ 55369, 10, -4 },
{ 10369, 10, -4 },
{ 25369, 10, -4 },
{ 65369, 10, -4 },
{ 70369, 10, -4 },
{ 5369, 10, -4 },
{ 20369, 10, -4 },
{ 80369, 10, -4 },
{ 65023, 10, -4 },
{ 80369, 10, -4 },
{ 85716, 10, -4 },
{ 70161, 10, -4 },
{ 80578, 10, -4 },
{ 85369, 10, -4 },
{ 95369, 10, -4 },
{ 80369, 10, -4 },
{ 100369, 10, -4 },
{ 85369, 10, -4 },
{ 95369, 10, -4 },
{ 70094, 10, -4 },
{ 95611, 10, -4 },
{ 41446, 10, -4 },
{ 34543, 10, -4 },
{ 34293, 10, -4 },
{ 41195, 10, -4 },
{ 56569, 10, -4 },
{ 26446, 10, -4 },
{ 19543, 10, -4 },
{ 52269, 10, -4 },
{ 5, 10, 0 },
{ 58469, 10, -4 },
{ 60739, 10, -4 },
{ 11446, 10, -4 },
{ 4543, 10, -4 },
{ 30119, 10, -4 },
{ 30119, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 15, 10, -1 },
{ 17269, 10, -4 },
{ 25739, 10, -4 },
{ 58823, 10, -4 },
{ 91916, 10, -4 },
{ 98469, 10, -4 },
{ 74169, 10, -4 },
{ 106569, 10, -4 },
{ 82269, 10, -4 },
{ 75476, 10, -4 },
{ 73174, 10, -4 },
{ 64713, 10, -4 },
{ 95587, 10, -4 },
{ 101811, 10, -4 },
{ 95635, 10, -4 },
{ 63346, 10, -4 },
{ 126692, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
12,
17,
18,
18,
21,
22,
24,
25,
27,
27,
28,
29,
30,
31
},
aid2 {
17,
23,
21,
23,
14,
18,
21,
22,
24,
25,
26,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 53, 10, 1 }
},
{
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 6
},
{
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 3
},
{
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 11
},
{
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 '00000371F07BB0000600000000000000000000000000000000003C60
80000000000000B1F400001E02100000000C2EC19F2633F6F7C81400A003266264008288292127
A00998A03EEE988D2EA2C5FBDB84342A6ED01BCAE827B0D0130E24400102000240004880020400
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 "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N
1-diethyl-pentane-1,4-diamine;dihydrochloride"
},
{
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 "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-N1,N1
-diethylpentane-1,4-diamine;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-y
l]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N,
1-N-diethylpentane-1,4-diamine;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N
1-diethyl-pentane-1,4-diamine;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino
]pentyl-diethyl-amine;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H33ClN4O2.2ClH/c1-6-30(7-2)14-8-9-17(3)27-25-2
0-15-22(31-4)23(32-5)16-21(20)28-24(29-25)18-10-12-19(26)13-11-18;;/h10-13,15-
17H,6-9,14H2,1-5H3,(H,27,28,29);2*1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LCAZZTQZMXFXQY-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 "528.182559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H35Cl3N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "529.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)C
l.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)C
l.Cl.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 { 595, 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 "528.182559"
}
},
count {
heavy-atom 34,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}