PC-Compounds ::= {
{
id {
id cid 1464
},
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
},
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,
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,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
32,
33,
8,
9,
12,
10,
11,
13,
15,
19,
49,
17,
19,
21,
26,
53,
23,
26,
10,
35,
36,
11,
37,
38,
39,
40,
41,
42,
14,
16,
43,
44,
45,
15,
46,
17,
18,
47,
18,
48,
20,
22,
24,
22,
23,
50,
25,
25,
51,
52,
27,
28,
29,
30,
54,
31,
55,
32,
56,
32,
57,
34,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 147028, 10, -4 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 64718, 10, -4 },
{ 56671, 10, -4 },
{ 101192, 10, -4 },
{ 101192, 10, -4 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 65749, 10, -4 },
{ 74409, 10, -4 },
{ 9173, 10, -3 },
{ 83069, 10, -4 },
{ 9173, 10, -3 },
{ 74409, 10, -4 },
{ 83069, 10, -4 },
{ 107028, 10, -4 },
{ 117028, 10, -4 },
{ 122028, 10, -4 },
{ 122028, 10, -4 },
{ 132028, 10, -4 },
{ 132028, 10, -4 },
{ 137028, 10, -4 },
{ 152028, 10, -4 },
{ 162028, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 531, 10, -2 },
{ 288, 10, -2 },
{ 369, 10, -2 },
{ 69333, 10, -4 },
{ 83069, 10, -4 },
{ 6904, 10, -3 },
{ 83069, 10, -4 },
{ 103118, 10, -4 },
{ 118928, 10, -4 },
{ 118928, 10, -4 },
{ 135128, 10, -4 },
{ 135128, 10, -4 },
{ 146202, 10, -4 },
{ 153104, 10, -4 },
{ 162028, 10, -4 },
{ 168228, 10, -4 },
{ 162028, 10, -4 }
},
y {
{ -2764, 10, -3 },
{ 1166, 10, -3 },
{ 2898, 10, -3 },
{ -7753, 10, -4 },
{ -21691, 10, -4 },
{ -19593, 10, -4 },
{ -35688, 10, -4 },
{ 1166, 10, -3 },
{ 2032, 10, -3 },
{ 2032, 10, -3 },
{ 2898, 10, -3 },
{ 2999, 10, -4 },
{ 3764, 10, -3 },
{ 2999, 10, -4 },
{ -5661, 10, -4 },
{ -5661, 10, -4 },
{ -14321, 10, -4 },
{ -14321, 10, -4 },
{ -1764, 10, -3 },
{ -2264, 10, -3 },
{ -2264, 10, -3 },
{ -1764, 10, -3 },
{ -3264, 10, -3 },
{ -3264, 10, -3 },
{ -3764, 10, -3 },
{ -2764, 10, -3 },
{ -2764, 10, -3 },
{ -1898, 10, -3 },
{ -363, 10, -2 },
{ -1898, 10, -3 },
{ -363, 10, -2 },
{ -2764, 10, -3 },
{ -363, 10, -2 },
{ -363, 10, -2 },
{ 9539, 10, -4 },
{ 5554, 10, -4 },
{ 16334, 10, -4 },
{ 24305, 10, -4 },
{ 24305, 10, -4 },
{ 16334, 10, -4 },
{ 31101, 10, -4 },
{ 35086, 10, -4 },
{ 4074, 10, -3 },
{ 4301, 10, -3 },
{ 3454, 10, -3 },
{ 8369, 10, -4 },
{ -5661, 10, -4 },
{ -19691, 10, -4 },
{ -3612, 10, -4 },
{ -1144, 10, -3 },
{ -3574, 10, -3 },
{ -4384, 10, -3 },
{ -137, 10, -2 },
{ -13611, 10, -4 },
{ -4167, 10, -3 },
{ -13611, 10, -4 },
{ -4167, 10, -3 },
{ -38421, 10, -4 },
{ -42406, 10, -4 },
{ -425, 10, -2 },
{ -363, 10, -2 },
{ -301, 10, -2 }
},
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
},
aid1 {
4,
4,
5,
5,
6,
6,
7,
7,
12,
12,
14,
15,
16,
17,
20,
20,
21,
21,
23,
24,
27,
27,
28,
29,
30,
31
},
aid2 {
15,
19,
17,
19,
21,
26,
23,
26,
14,
16,
15,
17,
18,
18,
22,
24,
22,
23,
25,
25,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 664, 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 5
},
{
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 2
},
{
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 5
},
{
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 '00000371E07BA000000000000000000000000000000162C000003C60
C100000000005801FE00001E00100000000C0CE19F0633D6B7C99400A0032662640082882DA132
A00999203E7C988C6EA2C4F9DB963C28ECD013C8E82790D0020E28008040040000205001008008
000040000000000000'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 "2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzim
idazol-2-yl]-1H-benzimidazole"
},
{
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 "2-(4-ethoxyphenyl)-6-[6-(4-methyl-1-piperazinyl)-1H-benzim
idazol-2-yl]-1H-benzimidazole"
},
{
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 "2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H
-benzimidazol-2-yl]-1H-benzimidazole"
},
{
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 "2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzim
idazol-2-yl]-1H-benzimidazole"
},
{
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 "2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzim
idazol-2-yl]-1H-benzimidazole"
},
{
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 "6-(4-methylpiperazino)-2-(2-p-phenetyl-3H-benzimidazol-5-y
l)-1H-benzimidazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-
19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11
,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PRDFBSVERLRRMY-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 { 46, 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 "452.23245954"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H28N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "452.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)
N6CCN(CC6)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)
N6CCN(CC6)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 731, 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 "452.23245954"
}
},
count {
heavy-atom 34,
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
}
}
}