PC-Compounds ::= {
{
id {
id cid 16084458
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
18,
6,
7,
30,
6,
9,
13,
18,
37,
21,
46,
47,
8,
9,
14,
15,
16,
17,
11,
12,
23,
18,
22,
24,
26,
19,
20,
21,
31,
19,
32,
20,
33,
25,
34,
35,
36,
25,
27,
38,
28,
39,
27,
40,
41,
29,
42,
43,
29,
44,
45
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 5352, 10, -3 },
{ 28153, 10, -4 },
{ 44247, 10, -4 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 362, 10, -2 },
{ 312, 10, -2 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 5352, 10, -3 },
{ 4486, 10, -3 },
{ 5352, 10, -3 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 2754, 10, -3 },
{ 4486, 10, -3 },
{ 462, 10, -2 },
{ 4486, 10, -3 },
{ 2754, 10, -3 },
{ 4486, 10, -3 },
{ 312, 10, -2 },
{ 362, 10, -2 },
{ 6246, 10, -3 },
{ 4486, 10, -3 },
{ 412, 10, -2 },
{ 6246, 10, -3 },
{ 362, 10, -2 },
{ 71521, 10, -4 },
{ 71521, 10, -4 },
{ 22259, 10, -4 },
{ 2, 10, 0 },
{ 2217, 10, -3 },
{ 5023, 10, -3 },
{ 524, 10, -2 },
{ 2217, 10, -3 },
{ 5023, 10, -3 },
{ 30831, 10, -4 },
{ 30831, 10, -4 },
{ 62388, 10, -4 },
{ 4486, 10, -3 },
{ 443, 10, -2 },
{ 62388, 10, -4 },
{ 30831, 10, -4 },
{ 76878, 10, -4 },
{ 76878, 10, -4 },
{ 293, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 25651, 10, -4 },
{ -20185, 10, -4 },
{ -20185, 10, -4 },
{ 25651, 10, -4 },
{ -55628, 10, -4 },
{ -14349, 10, -4 },
{ -29647, 10, -4 },
{ -4349, 10, -4 },
{ -29647, 10, -4 },
{ 45651, 10, -4 },
{ 40651, 10, -4 },
{ 55651, 10, -4 },
{ 15651, 10, -4 },
{ -38308, 10, -4 },
{ 651, 10, -4 },
{ 651, 10, -4 },
{ -38308, 10, -4 },
{ 30651, 10, -4 },
{ 10651, 10, -4 },
{ 10651, 10, -4 },
{ -46968, 10, -4 },
{ 45651, 10, -4 },
{ 40304, 10, -4 },
{ 60651, 10, -4 },
{ -46968, 10, -4 },
{ 60998, 10, -4 },
{ 55651, 10, -4 },
{ 45443, 10, -4 },
{ 55859, 10, -4 },
{ -18259, 10, -4 },
{ -38308, 10, -4 },
{ -2449, 10, -4 },
{ -2449, 10, -4 },
{ -38308, 10, -4 },
{ 13751, 10, -4 },
{ 13751, 10, -4 },
{ 28751, 10, -4 },
{ 42551, 10, -4 },
{ 34105, 10, -4 },
{ 66851, 10, -4 },
{ -52337, 10, -4 },
{ 67197, 10, -4 },
{ 58751, 10, -4 },
{ 42322, 10, -4 },
{ 5898, 10, -3 },
{ -60998, 10, -4 },
{ -55628, 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,
7,
7,
8,
8,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
15,
16,
17,
21,
22,
23,
24,
26,
28
},
aid2 {
6,
7,
6,
9,
9,
14,
15,
16,
17,
11,
12,
23,
22,
24,
26,
19,
20,
21,
19,
20,
25,
25,
27,
28,
27,
29,
29
}
}
}
}
}
},
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 { 575, 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 3
},
{
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 3
},
{
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 '00000371E07BA0000000000000000000000000000001600000003060
C1800000000058C1F400001E00100000000C08819F0031D0F6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71888C08E88008200041000201001040008
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 "N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]naphthalene-1-ca
rboxamide"
},
{
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-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-naphthaleneca
rboxamide"
},
{
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-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]na
phthalene-1-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 "N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]naphthalene-1-ca
rboxamide"
},
{
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-[4-(6-azanyl-1H-benzimidazol-2-yl)phenyl]naphthalene-1-c
arboxamide"
},
{
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 "N-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]-1-naphthamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H18N4O/c25-17-10-13-21-22(14-17)28-23(27-21)16
-8-11-18(12-9-16)26-24(29)20-7-3-5-15-4-1-2-6-19(15)20/h1-14H,25H2,(H,26,29)(H
,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KBWQPFYXNJITCK-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 "378.14806121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H18N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.4"
},
{
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=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=
C5)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=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=
C5)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 { 838, 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 "378.14806121"
}
},
count {
heavy-atom 29,
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
}
}
}