PC-Compounds ::= {
{
id {
id cid 73673615
},
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
},
element {
n,
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,
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,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31
},
aid2 {
8,
9,
12,
10,
11,
17,
14,
15,
18,
13,
16,
47,
16,
19,
19,
24,
25,
65,
66,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
13,
21,
19,
16,
40,
41,
20,
42,
43,
44,
45,
46,
23,
48,
49,
22,
50,
51,
24,
52,
25,
53,
54,
26,
27,
55,
56,
57,
28,
29,
30,
58,
31,
59,
60,
61,
62,
31,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 77619, 10, -4 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 2, 10, 0 },
{ 62619, 10, -4 },
{ 82619, 10, -4 },
{ 2, 10, 0 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 48709, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 72368, 10, -4 },
{ 72368, 10, -4 },
{ 14631, 10, -4 },
{ 57869, 10, -4 },
{ 57869, 10, -4 },
{ 14631, 10, -4 },
{ 72368, 10, -4 },
{ 72368, 10, -4 },
{ 95719, 10, -4 },
{ 79519, 10, -4 },
{ 67619, 10, -4 },
{ 61419, 10, -4 },
{ 67619, 10, -4 },
{ 103819, 10, -4 },
{ 95719, 10, -4 },
{ 65719, 10, -4 },
{ 56419, 10, -4 }
},
y {
{ 23665, 10, -4 },
{ 43665, 10, -4 },
{ -4995, 10, -4 },
{ 11713, 10, -4 },
{ -4382, 10, -4 },
{ -6335, 10, -4 },
{ -48296, 10, -4 },
{ 28665, 10, -4 },
{ 28665, 10, -4 },
{ 38665, 10, -4 },
{ 38665, 10, -4 },
{ 13665, 10, -4 },
{ 8665, 10, -4 },
{ 3665, 10, -4 },
{ -13655, 10, -4 },
{ 3665, 10, -4 },
{ 53665, 10, -4 },
{ -4995, 10, -4 },
{ -1335, 10, -4 },
{ -22315, 10, -4 },
{ 8665, 10, -4 },
{ -30976, 10, -4 },
{ 3665, 10, -4 },
{ -1335, 10, -4 },
{ -39636, 10, -4 },
{ 12326, 10, -4 },
{ 3665, 10, -4 },
{ 20986, 10, -4 },
{ 12326, 10, -4 },
{ 12326, 10, -4 },
{ 20986, 10, -4 },
{ 29742, 10, -4 },
{ 22839, 10, -4 },
{ 22839, 10, -4 },
{ 29742, 10, -4 },
{ 44492, 10, -4 },
{ 37589, 10, -4 },
{ 37589, 10, -4 },
{ 44492, 10, -4 },
{ 5786, 10, -4 },
{ 9771, 10, -4 },
{ -967, 10, -3 },
{ -1764, 10, -3 },
{ 53665, 10, -4 },
{ 59865, 10, -4 },
{ 53665, 10, -4 },
{ 17606, 10, -4 },
{ -11101, 10, -4 },
{ -7115, 10, -4 },
{ -26301, 10, -4 },
{ -1833, 10, -3 },
{ 11765, 10, -4 },
{ -2699, 10, -3 },
{ -34961, 10, -4 },
{ -4435, 10, -4 },
{ -43621, 10, -4 },
{ -3565, 10, -3 },
{ -1704, 10, -4 },
{ 26355, 10, -4 },
{ 18526, 10, -4 },
{ 12326, 10, -4 },
{ 6126, 10, -4 },
{ 12326, 10, -4 },
{ 26355, 10, -4 },
{ -53665, 10, -4 },
{ -48296, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
12,
12,
13,
21,
23,
23,
26,
27,
28,
30
},
aid2 {
13,
16,
16,
19,
19,
24,
13,
21,
19,
24,
26,
27,
28,
30,
31,
31
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 524, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
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 "2021.05.07"
},
value binary '00000371F07B80000000000000000000000000000001600000003C58
8000000000005801FC00001C00100000000C08C11F043FF0BFC99000A0033667640082802DB112
A009D9A03874988868E2C0D9D1942408689002C8C8271080800E80000000001000000000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N
'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-N
'-(o-tolylmethyl)butane-1,4-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N'-[(2-methylphenyl)methyl]-N
'-[[7-(4-methyl-1-piperazinyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]butane-1,4
-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N'-[(2-methylphenyl)methyl]-N'-[[7
-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]butane-1
,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N'-[(2-methylphenyl)methyl]-N
'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]butane-1,4
-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N'-[(2-methylphenyl)methyl]-N
'-[[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]butane-1,4
-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-aminobutyl-(2-methylbenzyl)-[[7-(4-methylpiperazino)-1H-
imidazo[4,5-b]pyridin-2-yl]methyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H35N7/c1-19-7-3-4-8-20(19)17-30(12-6-5-10-25)1
8-22-27-23-21(9-11-26-24(23)28-22)31-15-13-29(2)14-16-31/h3-4,7-9,11H,5-6,10,1
2-18,25H2,1-2H3,(H,26,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YLZKSYLNNDRULG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "421.29539415"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H35N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1CN(CCCCN)CC2=NC3=NC=CC(=C3N2)N4CCN(CC4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1CN(CCCCN)CC2=NC3=NC=CC(=C3N2)N4CCN(CC4)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 773, 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 "421.29539415"
}
},
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
}
}
}