PC-Compounds ::= {
{
id {
id cid 20695057
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
24,
24,
24,
26,
27,
27,
28,
29,
29,
30,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41
},
aid2 {
25,
31,
7,
9,
42,
8,
9,
12,
25,
48,
18,
31,
55,
8,
11,
13,
10,
15,
16,
12,
43,
14,
14,
44,
45,
22,
46,
23,
47,
25,
26,
29,
22,
23,
20,
26,
34,
30,
35,
27,
28,
36,
49,
50,
28,
31,
32,
51,
33,
37,
52,
30,
53,
54,
33,
56,
57,
38,
58,
39,
59,
40,
60,
41,
61,
39,
62,
63,
41,
64,
65
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 160632, 10, -4 },
{ 70693, 10, -4 },
{ 116529, 10, -4 },
{ 116529, 10, -4 },
{ 151972, 10, -4 },
{ 70693, 10, -4 },
{ 125991, 10, -4 },
{ 125991, 10, -4 },
{ 110693, 10, -4 },
{ 100693, 10, -4 },
{ 134651, 10, -4 },
{ 143311, 10, -4 },
{ 134651, 10, -4 },
{ 143311, 10, -4 },
{ 95693, 10, -4 },
{ 95693, 10, -4 },
{ 169292, 10, -4 },
{ 80693, 10, -4 },
{ 186613, 10, -4 },
{ 186613, 10, -4 },
{ 40693, 10, -4 },
{ 85693, 10, -4 },
{ 85693, 10, -4 },
{ 55693, 10, -4 },
{ 160632, 10, -4 },
{ 177952, 10, -4 },
{ 35693, 10, -4 },
{ 50693, 10, -4 },
{ 169292, 10, -4 },
{ 177952, 10, -4 },
{ 65693, 10, -4 },
{ 50693, 10, -4 },
{ 40693, 10, -4 },
{ 195552, 10, -4 },
{ 195552, 10, -4 },
{ 35624, 10, -4 },
{ 25278, 10, -4 },
{ 204613, 10, -4 },
{ 204613, 10, -4 },
{ 25208, 10, -4 },
{ 2, 10, 0 },
{ 114603, 10, -4 },
{ 134651, 10, -4 },
{ 134651, 10, -4 },
{ 148681, 10, -4 },
{ 98793, 10, -4 },
{ 98793, 10, -4 },
{ 151972, 10, -4 },
{ 82593, 10, -4 },
{ 82593, 10, -4 },
{ 177952, 10, -4 },
{ 53793, 10, -4 },
{ 163923, 10, -4 },
{ 177952, 10, -4 },
{ 67593, 10, -4 },
{ 53793, 10, -4 },
{ 37593, 10, -4 },
{ 19548, 10, -3 },
{ 19548, 10, -3 },
{ 38786, 10, -4 },
{ 2224, 10, -3 },
{ 20997, 10, -3 },
{ 20997, 10, -3 },
{ 22129, 10, -4 },
{ 138, 10, -2 }
},
y {
{ -4423, 10, -4 },
{ -16743, 10, -4 },
{ 8624, 10, -4 },
{ -747, 10, -3 },
{ 10577, 10, -4 },
{ 577, 10, -4 },
{ 5577, 10, -4 },
{ -4423, 10, -4 },
{ 577, 10, -4 },
{ 577, 10, -4 },
{ 10577, 10, -4 },
{ 5577, 10, -4 },
{ -9423, 10, -4 },
{ -4423, 10, -4 },
{ -8083, 10, -4 },
{ 9237, 10, -4 },
{ 10577, 10, -4 },
{ 577, 10, -4 },
{ 10577, 10, -4 },
{ 20577, 10, -4 },
{ -16743, 10, -4 },
{ -8083, 10, -4 },
{ 9237, 10, -4 },
{ -8083, 10, -4 },
{ 5577, 10, -4 },
{ 5577, 10, -4 },
{ -8083, 10, -4 },
{ -16743, 10, -4 },
{ 20577, 10, -4 },
{ 25577, 10, -4 },
{ -8083, 10, -4 },
{ 577, 10, -4 },
{ 577, 10, -4 },
{ 523, 10, -3 },
{ 25924, 10, -4 },
{ -25843, 10, -4 },
{ -7923, 10, -4 },
{ 10369, 10, -4 },
{ 20785, 10, -4 },
{ -25924, 10, -4 },
{ -16903, 10, -4 },
{ 14518, 10, -4 },
{ 16777, 10, -4 },
{ -15623, 10, -4 },
{ -7523, 10, -4 },
{ -13452, 10, -4 },
{ 14607, 10, -4 },
{ 16777, 10, -4 },
{ -13452, 10, -4 },
{ 14607, 10, -4 },
{ -623, 10, -4 },
{ -22113, 10, -4 },
{ 23677, 10, -4 },
{ 31777, 10, -4 },
{ 5946, 10, -4 },
{ 5946, 10, -4 },
{ 5946, 10, -4 },
{ -969, 10, -4 },
{ 32123, 10, -4 },
{ -31177, 10, -4 },
{ -2518, 10, -4 },
{ 7248, 10, -4 },
{ 23906, 10, -4 },
{ -31305, 10, -4 },
{ -16879, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
7,
7,
8,
10,
10,
11,
12,
13,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
24,
24,
27,
27,
29,
32,
34,
35,
36,
37,
38,
40
},
aid2 {
7,
9,
8,
9,
8,
11,
13,
15,
16,
12,
14,
14,
22,
23,
26,
29,
22,
23,
20,
26,
34,
30,
35,
27,
28,
36,
28,
32,
33,
37,
30,
33,
38,
39,
40,
41,
39,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 918, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07FB0000000000000000000000000000001600000003060
C1830000000058C1F400001E00100000000C08819F0031D0F6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71888C08EC8008200041000209001040008
200040000000000000'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-[4-[6-(naphthalene-2-carbonylamino)-1H-benzimidazol-2-yl
]phenyl]naphthalene-2-carboxamide"
},
{
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-[4-[6-[[2-naphthalenyl(oxo)methyl]amino]-1H-benzimidazol
-2-yl]phenyl]-2-naphthalenecarboxamide"
},
{
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-[4-[6-(naphthalene-2-carbonylamino)-1H-ben
zimidazol-2-yl]phenyl]naphthalene-2-carboxamide"
},
{
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-[4-[6-(naphthalene-2-carbonylamino)-1H-benzimidazol-2-yl
]phenyl]naphthalene-2-carboxamide"
},
{
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-[4-[6-(naphthalen-2-ylcarbonylamino)-1H-benzimidazol-2-y
l]phenyl]naphthalene-2-carboxamide"
},
{
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 "N-[4-[6-(2-naphthoylamino)-1H-benzimidazol-2-yl]phenyl]-2-
naphthamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H24N4O2/c40-34(27-11-9-22-5-1-3-7-25(22)19-27)
36-29-15-13-24(14-16-29)33-38-31-18-17-30(21-32(31)39-33)37-35(41)28-12-10-23-
6-2-4-8-26(23)20-28/h1-21H,(H,36,40)(H,37,41)(H,38,39)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AWTKUZUFELSRGN-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 { 73, 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 "532.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C=C(C=CC2=C1)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=
C5)NC(=O)C6=CC7=CC=CC=C7C=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C=C(C=CC2=C1)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=
C5)NC(=O)C6=CC7=CC=CC=C7C=C6"
},
{
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 { 869, 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 "532.18992602"
}
},
count {
heavy-atom 41,
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
}
}
}