PC-Compounds ::= {
{
id {
id cid 66965832
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
19,
6,
7,
31,
6,
8,
19,
21,
44,
6,
9,
10,
8,
11,
13,
15,
17,
16,
18,
12,
32,
14,
19,
14,
33,
34,
20,
35,
20,
36,
37,
38,
39,
40,
41,
42,
43,
24,
25,
23,
24,
27,
26,
28,
45,
26,
46,
47,
29,
48,
30,
49,
30,
50,
51
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 91279, 10, -4 },
{ 55836, 10, -4 },
{ 55836, 10, -4 },
{ 99939, 10, -4 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ 65298, 10, -4 },
{ 65298, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 73958, 10, -4 },
{ 82619, 10, -4 },
{ 73958, 10, -4 },
{ 82619, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 91279, 10, -4 },
{ 2, 10, 0 },
{ 1086, 10, -2 },
{ 12592, 10, -3 },
{ 12592, 10, -3 },
{ 11726, 10, -3 },
{ 1086, 10, -2 },
{ 11726, 10, -3 },
{ 134859, 10, -4 },
{ 134859, 10, -4 },
{ 14392, 10, -3 },
{ 14392, 10, -3 },
{ 5391, 10, -3 },
{ 73958, 10, -4 },
{ 73958, 10, -4 },
{ 87988, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ 138, 10, -2 },
{ 99939, 10, -4 },
{ 11726, 10, -3 },
{ 10323, 10, -3 },
{ 11726, 10, -3 },
{ 134788, 10, -4 },
{ 134788, 10, -4 },
{ 149278, 10, -4 },
{ 149278, 10, -4 }
},
y {
{ 15987, 10, -4 },
{ 4034, 10, -4 },
{ -1206, 10, -3 },
{ 987, 10, -4 },
{ -4013, 10, -4 },
{ -4013, 10, -4 },
{ 987, 10, -4 },
{ -9013, 10, -4 },
{ 4647, 10, -4 },
{ -12673, 10, -4 },
{ 5987, 10, -4 },
{ 987, 10, -4 },
{ -14013, 10, -4 },
{ -9013, 10, -4 },
{ 4647, 10, -4 },
{ -12673, 10, -4 },
{ 13308, 10, -4 },
{ -21334, 10, -4 },
{ 5987, 10, -4 },
{ -4013, 10, -4 },
{ 5987, 10, -4 },
{ 5987, 10, -4 },
{ 15987, 10, -4 },
{ 987, 10, -4 },
{ 15987, 10, -4 },
{ 20987, 10, -4 },
{ 64, 10, -3 },
{ 21334, 10, -4 },
{ 5779, 10, -4 },
{ 16195, 10, -4 },
{ 9928, 10, -4 },
{ 12187, 10, -4 },
{ -20213, 10, -4 },
{ -12113, 10, -4 },
{ 10017, 10, -4 },
{ -18043, 10, -4 },
{ 10208, 10, -4 },
{ 18677, 10, -4 },
{ 16408, 10, -4 },
{ -24434, 10, -4 },
{ -26703, 10, -4 },
{ -18234, 10, -4 },
{ -4013, 10, -4 },
{ -5213, 10, -4 },
{ -5213, 10, -4 },
{ 19087, 10, -4 },
{ 27187, 10, -4 },
{ -5559, 10, -4 },
{ 27533, 10, -4 },
{ 2658, 10, -4 },
{ 19316, 10, -4 }
},
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,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
7,
7,
8,
9,
10,
11,
12,
13,
15,
16,
21,
21,
22,
22,
22,
23,
23,
25,
27,
28,
29
},
aid2 {
6,
7,
6,
8,
9,
10,
8,
11,
13,
15,
16,
12,
14,
14,
20,
20,
24,
25,
23,
24,
27,
26,
28,
26,
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 { 599, 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 2
},
{
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 3
},
{
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 '00000371E07B20000000000000000000000000000001600000003060
C1800000000058C1F400001E00100000000C08819F0033D0F6C99000A8032772740082802DA512
A00999213074D88868B2C09D91942108689402C8C9A71C89C09E88000240001000201000048000
200040000000000000'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-(2,6-dimethylphenyl)-N-(2-naphthyl)-3H-benzimidazole-5-c
arboxamide"
},
{
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-(2,6-dimethylphenyl)-N-(2-naphthalenyl)-3H-benzimidazole
-5-carboxamide"
},
{
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-(2,6-dimethylphenyl)-N-naphthalen-2-yl-3H-
benzimidazole-5-carboxamide"
},
{
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-(2,6-dimethylphenyl)-N-naphthalen-2-yl-3H-benzimidazole-
5-carboxamide"
},
{
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-(2,6-dimethylphenyl)-N-naphthalen-2-yl-3H-benzimidazole-
5-carboxamide"
},
{
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 "2-(2,6-dimethylphenyl)-N-(2-naphthyl)-3H-benzimidazole-5-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H21N3O/c1-16-6-5-7-17(2)24(16)25-28-22-13-11-2
0(15-23(22)29-25)26(30)27-21-12-10-18-8-3-4-9-19(18)14-21/h3-15H,1-2H3,(H,27,3
0)(H,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ANTYGPIHDPSBMD-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 { 6, 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 "391.168462302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H21N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "391.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=CC=C1)C)C2=NC3=C(N2)C=C(C=C3)C(=O)NC4=CC5=CC=CC=C
5C=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=CC=C1)C)C2=NC3=C(N2)C=C(C=C3)C(=O)NC4=CC5=CC=CC=C
5C=C4"
},
{
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 { 578, 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 "391.168462302"
}
},
count {
heavy-atom 30,
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
}
}
}