PC-Compounds ::= {
{
id {
id cid 2179857
},
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,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
38,
38,
39,
40,
40,
41
},
aid2 {
23,
28,
7,
9,
42,
8,
9,
11,
23,
46,
20,
28,
52,
8,
12,
13,
10,
21,
22,
12,
16,
43,
16,
44,
15,
18,
29,
23,
27,
45,
19,
24,
32,
30,
33,
28,
31,
25,
26,
25,
47,
26,
48,
34,
36,
49,
50,
35,
51,
38,
53,
35,
54,
37,
55,
40,
56,
39,
58,
37,
57,
59,
41,
60,
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,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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 {
{ 843, 10, -2 },
{ 5, 10, 0 },
{ 50949, 10, -4 },
{ 64887, 10, -4 },
{ 66979, 10, -4 },
{ 35, 10, -1 },
{ 58319, 10, -4 },
{ 66979, 10, -4 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ 66979, 10, -4 },
{ 58319, 10, -4 },
{ 7564, 10, -3 },
{ 843, 10, -2 },
{ 7564, 10, -3 },
{ 7564, 10, -3 },
{ 4, 10, 0 },
{ 843, 10, -2 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 7564, 10, -3 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 66979, 10, -4 },
{ 4, 10, 0 },
{ 93239, 10, -4 },
{ 7564, 10, -3 },
{ 25, 10, -1 },
{ 50415, 10, -4 },
{ 93239, 10, -4 },
{ 25, 10, -1 },
{ 66979, 10, -4 },
{ 40068, 10, -4 },
{ 2, 10, 0 },
{ 1023, 10, -2 },
{ 1023, 10, -2 },
{ 55693, 10, -4 },
{ 50484, 10, -4 },
{ 44882, 10, -4 },
{ 5295, 10, -3 },
{ 81009, 10, -4 },
{ 81009, 10, -4 },
{ 6161, 10, -3 },
{ 369, 10, -2 },
{ 612, 10, -2 },
{ 288, 10, -2 },
{ 531, 10, -2 },
{ 6161, 10, -3 },
{ 288, 10, -2 },
{ 93168, 10, -4 },
{ 7564, 10, -3 },
{ 219, 10, -2 },
{ 53453, 10, -4 },
{ 219, 10, -2 },
{ 93168, 10, -4 },
{ 6161, 10, -3 },
{ 36907, 10, -4 },
{ 138, 10, -2 },
{ 107657, 10, -4 },
{ 107657, 10, -4 },
{ 61893, 10, -4 },
{ 53564, 10, -4 }
},
y {
{ 41932, 10, -4 },
{ -42118, 10, -4 },
{ 10261, 10, -4 },
{ 2214, 10, -4 },
{ 41932, 10, -4 },
{ -33458, 10, -4 },
{ 16932, 10, -4 },
{ 11932, 10, -4 },
{ 1184, 10, -4 },
{ -7477, 10, -4 },
{ 31932, 10, -4 },
{ 26932, 10, -4 },
{ 16932, 10, -4 },
{ 61932, 10, -4 },
{ 56932, 10, -4 },
{ 26932, 10, -4 },
{ -59438, 10, -4 },
{ 71932, 10, -4 },
{ -50778, 10, -4 },
{ -24797, 10, -4 },
{ -7477, 10, -4 },
{ -16137, 10, -4 },
{ 46932, 10, -4 },
{ -68098, 10, -4 },
{ -16137, 10, -4 },
{ -24797, 10, -4 },
{ 61932, 10, -4 },
{ -42118, 10, -4 },
{ 56586, 10, -4 },
{ 76932, 10, -4 },
{ -50778, 10, -4 },
{ -59278, 10, -4 },
{ 77279, 10, -4 },
{ -68098, 10, -4 },
{ 71932, 10, -4 },
{ -77198, 10, -4 },
{ -59438, 10, -4 },
{ 61724, 10, -4 },
{ 7214, 10, -3 },
{ -68258, 10, -4 },
{ -77279, 10, -4 },
{ 1154, 10, -3 },
{ 30032, 10, -4 },
{ 13832, 10, -4 },
{ 30032, 10, -4 },
{ 45032, 10, -4 },
{ -2107, 10, -4 },
{ -16137, 10, -4 },
{ -16137, 10, -4 },
{ -30167, 10, -4 },
{ 58832, 10, -4 },
{ -33458, 10, -4 },
{ 50386, 10, -4 },
{ 83132, 10, -4 },
{ -45409, 10, -4 },
{ -53873, 10, -4 },
{ -73468, 10, -4 },
{ 83478, 10, -4 },
{ 75032, 10, -4 },
{ -82532, 10, -4 },
{ -59438, 10, -4 },
{ 58603, 10, -4 },
{ 75261, 10, -4 },
{ -68234, 10, -4 },
{ -8266, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
7,
7,
8,
10,
10,
11,
11,
13,
14,
14,
14,
15,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
24,
24,
27,
29,
30,
31,
32,
33,
34,
36,
38,
40
},
aid2 {
7,
9,
8,
9,
8,
12,
13,
21,
22,
12,
16,
16,
15,
18,
29,
27,
19,
24,
32,
30,
33,
31,
25,
26,
25,
26,
34,
36,
35,
38,
35,
37,
40,
39,
37,
41,
39,
41
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
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 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 '00000371E07FB0000000000000000000000000000001600000003060
C1830000000058C1F400001E00100000000C08819F0031D0F6C99000A8032772740082802DA512
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-(naphthalene-1-carbonylamino)-1H-benzimidazol-2-yl
]phenyl]naphthalene-1-carboxamide"
},
{
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-[[1-naphthalenyl(oxo)methyl]amino]-1H-benzimidazol
-2-yl]phenyl]-1-naphthalenecarboxamide"
},
{
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-(naphthalene-1-carbonylamino)-1H-ben
zimidazol-2-yl]phenyl]naphthalene-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-(naphthalene-1-carbonylamino)-1H-benzimidazol-2-yl
]phenyl]naphthalene-1-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 "N-[4-[6-(naphthalen-1-ylcarbonylamino)-1H-benzimidazol-2-y
l]phenyl]naphthalene-1-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 "N-[4-[6-(1-naphthoylamino)-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/C35H24N4O2/c40-34(29-13-5-9-22-7-1-3-11-27(22)29)
36-25-17-15-24(16-18-25)33-38-31-20-19-26(21-32(31)39-33)37-35(41)30-14-6-10-2
3-8-2-4-12-28(23)30/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 "2021.10.14"
},
value sval "ZLGFMNZMKCNDBU-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 { 73, 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 "532.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "532.6"
},
{
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)NC(=O)C6=CC=CC7=CC=CC=C76"
},
{
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)NC(=O)C6=CC=CC7=CC=CC=C76"
},
{
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 { 869, 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 "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
}
}
}