PC-Compounds ::= {
{
id {
id cid 824226
},
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
},
element {
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
10,
11,
12,
12,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
7,
13,
28,
9,
12,
29,
10,
13,
9,
14,
20,
39,
40,
26,
41,
42,
10,
11,
9,
11,
15,
16,
27,
14,
18,
17,
19,
16,
30,
31,
22,
23,
20,
32,
21,
33,
21,
34,
24,
35,
25,
36,
26,
37,
26,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 99292, 10, -4 },
{ 54771, 10, -4 },
{ 99292, 10, -4 },
{ 62818, 10, -4 },
{ 231, 10, -2 },
{ 145128, 10, -4 },
{ 8983, 10, -3 },
{ 72509, 10, -4 },
{ 63849, 10, -4 },
{ 8983, 10, -3 },
{ 81169, 10, -4 },
{ 481, 10, -2 },
{ 105128, 10, -4 },
{ 531, 10, -2 },
{ 72509, 10, -4 },
{ 81169, 10, -4 },
{ 115128, 10, -4 },
{ 381, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 381, 10, -2 },
{ 120128, 10, -4 },
{ 120128, 10, -4 },
{ 130128, 10, -4 },
{ 130128, 10, -4 },
{ 135128, 10, -4 },
{ 81169, 10, -4 },
{ 101218, 10, -4 },
{ 53492, 10, -4 },
{ 6714, 10, -3 },
{ 81169, 10, -4 },
{ 35, 10, -1 },
{ 512, 10, -2 },
{ 35, 10, -1 },
{ 117028, 10, -4 },
{ 117028, 10, -4 },
{ 133228, 10, -4 },
{ 133228, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 148228, 10, -4 },
{ 148228, 10, -4 }
},
y {
{ -2272, 10, -4 },
{ -4371, 10, -4 },
{ -18367, 10, -4 },
{ 9567, 10, -4 },
{ 1166, 10, -3 },
{ -1032, 10, -3 },
{ -532, 10, -3 },
{ -532, 10, -3 },
{ -32, 10, -3 },
{ -1532, 10, -3 },
{ -32, 10, -3 },
{ 2999, 10, -4 },
{ -1032, 10, -3 },
{ 1166, 10, -3 },
{ -1532, 10, -3 },
{ -2032, 10, -3 },
{ -1032, 10, -3 },
{ 2999, 10, -4 },
{ 2032, 10, -3 },
{ 1166, 10, -3 },
{ 2032, 10, -3 },
{ -1898, 10, -3 },
{ -166, 10, -3 },
{ -1898, 10, -3 },
{ -166, 10, -3 },
{ -1032, 10, -3 },
{ 588, 10, -3 },
{ 3621, 10, -4 },
{ -10438, 10, -4 },
{ -1842, 10, -3 },
{ -2652, 10, -3 },
{ -237, 10, -3 },
{ 25689, 10, -4 },
{ 25689, 10, -4 },
{ -24349, 10, -4 },
{ 371, 10, -3 },
{ -24349, 10, -4 },
{ 371, 10, -3 },
{ 17029, 10, -4 },
{ 629, 10, -3 },
{ -15689, 10, -4 },
{ -495, 10, -3 }
},
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 {
1,
1,
2,
2,
3,
3,
4,
4,
7,
7,
8,
8,
10,
12,
12,
14,
15,
17,
17,
18,
19,
20,
22,
23,
24,
25
},
aid2 {
7,
13,
9,
12,
10,
13,
9,
14,
10,
11,
11,
15,
16,
14,
18,
19,
16,
22,
23,
20,
21,
21,
24,
25,
26,
26
}
}
}
}
}
},
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 { 493, 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 4
},
{
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 4
},
{
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 2
},
{
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 '00000371E07B8000000000000000000000000000000162C000003060
C000000000005801FE00001C00100000000C08811F0031D0B6C99000A0032662640082802DA112
A00999203074988868A2C0D9D1942408689002C8C8271080000E08008040040000201001008008
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-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol
-5-amine"
},
{
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-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol
-5-amine"
},
{
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-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine"
},
{
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-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol
-5-amine"
},
{
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-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol
-5-amine"
},
{
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 "[4-[6-(6-amino-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]
phenyl]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/C20H16N6/c21-13-4-1-11(2-5-13)19-23-15-7-3-12(9-1
7(15)25-19)20-24-16-8-6-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PAGZCEHLFCJSPV-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "340.14364454"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H16N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "340.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N)N"
},
{
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 { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "340.14364454"
}
},
count {
heavy-atom 26,
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
}
}
}