PC-Compounds ::= {
{
id {
id cid 58809302
},
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 {
o,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
25,
33,
8,
9,
12,
10,
11,
13,
15,
18,
15,
20,
18,
21,
50,
26,
31,
32,
10,
34,
35,
11,
36,
37,
38,
39,
40,
41,
14,
42,
43,
15,
44,
45,
16,
17,
22,
46,
23,
47,
19,
20,
27,
28,
24,
48,
49,
25,
51,
25,
52,
26,
53,
54,
55,
56,
29,
57,
30,
58,
30,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
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,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 133263, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 115942, 10, -4 },
{ 124603, 10, -4 },
{ 55321, 10, -4 },
{ 124603, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 141923, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 66535, 10, -4 },
{ 70521, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 94637, 10, -4 },
{ 102607, 10, -4 },
{ 67966, 10, -4 },
{ 59996, 10, -4 },
{ 101913, 10, -4 },
{ 115942, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 41291, 10, -4 },
{ 115942, 10, -4 },
{ 129972, 10, -4 },
{ 49215, 10, -4 },
{ 532, 10, -2 },
{ 70087, 10, -4 },
{ 66101, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 69541, 10, -4 },
{ 7801, 10, -3 },
{ 75741, 10, -4 },
{ 52221, 10, -4 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 138823, 10, -4 },
{ 147292, 10, -4 },
{ 145023, 10, -4 }
},
y {
{ 32327, 10, -4 },
{ 17327, 10, -4 },
{ 27327, 10, -4 },
{ 17327, 10, -4 },
{ 32327, 10, -4 },
{ 2327, 10, -4 },
{ -27673, 10, -4 },
{ 12327, 10, -4 },
{ 27327, 10, -4 },
{ 17327, 10, -4 },
{ 32327, 10, -4 },
{ 12327, 10, -4 },
{ 32327, 10, -4 },
{ 17327, 10, -4 },
{ 27327, 10, -4 },
{ 27327, 10, -4 },
{ 12327, 10, -4 },
{ 12327, 10, -4 },
{ 17327, 10, -4 },
{ 27327, 10, -4 },
{ -2673, 10, -4 },
{ 32327, 10, -4 },
{ 17327, 10, -4 },
{ -12673, 10, -4 },
{ 27327, 10, -4 },
{ -17673, 10, -4 },
{ 1198, 10, -3 },
{ 32673, 10, -4 },
{ 17118, 10, -4 },
{ 27535, 10, -4 },
{ -32673, 10, -4 },
{ -32673, 10, -4 },
{ 27327, 10, -4 },
{ 7577, 10, -4 },
{ 7577, 10, -4 },
{ 2625, 10, -3 },
{ 33153, 10, -4 },
{ 18403, 10, -4 },
{ 11501, 10, -4 },
{ 37076, 10, -4 },
{ 37076, 10, -4 },
{ 7577, 10, -4 },
{ 7577, 10, -4 },
{ 37076, 10, -4 },
{ 37076, 10, -4 },
{ 30427, 10, -4 },
{ 6127, 10, -4 },
{ -375, 10, -3 },
{ 3153, 10, -4 },
{ -773, 10, -4 },
{ 38527, 10, -4 },
{ 14227, 10, -4 },
{ -11597, 10, -4 },
{ -18499, 10, -4 },
{ -1875, 10, -3 },
{ -11847, 10, -4 },
{ 578, 10, -3 },
{ 38873, 10, -4 },
{ 13998, 10, -4 },
{ 30656, 10, -4 },
{ -38043, 10, -4 },
{ -35773, 10, -4 },
{ -27304, 10, -4 },
{ -27304, 10, -4 },
{ -35773, 10, -4 },
{ -38043, 10, -4 },
{ 21957, 10, -4 },
{ 24227, 10, -4 },
{ 32696, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
14,
14,
16,
17,
18,
19,
19,
20,
22,
23,
27,
28,
29
},
aid2 {
15,
18,
15,
20,
16,
17,
22,
23,
19,
20,
27,
28,
25,
25,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 547, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
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 "2021.10.14"
},
value binary '00000371F07BA0000000000000000000000000000000000000003C78
81000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A003266264008288292122
A00998A03E6C988C6EA2C4F9DB9434286CD013C8E82790D0020E20000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]qu
inazolin-4-yl]-N',N'-dimethyl-propane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[4-[(4-methoxyphenyl)methyl]-1-piperazinyl]methyl]-4
-quinazolinyl]-N',N'-dimethylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]me
thyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]qu
inazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]qu
inazolin-4-yl]-N',N'-dimethyl-propane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dimethyl-[3-[[2-[(4-p-anisylpiperazino)methyl]quinazolin-4
-yl]amino]propyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H36N6O/c1-30(2)14-6-13-27-26-23-7-4-5-8-24(23)
28-25(29-26)20-32-17-15-31(16-18-32)19-21-9-11-22(33-3)12-10-21/h4-5,7-12H,6,1
3-20H2,1-3H3,(H,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CFGKDZZJDGGXSK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "448.29505979"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H36N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "448.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)CC4=CC=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)CC4=CC=C(C=C4)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 568, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "448.29505979"
}
},
count {
heavy-atom 33,
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
}
}
}