PC-Compounds ::= {
{
id {
id cid 44416625
},
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
},
element {
cl,
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,
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,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
31,
22,
24,
8,
9,
36,
9,
10,
13,
24,
44,
18,
22,
45,
10,
12,
11,
14,
16,
17,
13,
37,
15,
15,
38,
39,
19,
40,
20,
41,
19,
20,
42,
43,
22,
23,
26,
27,
28,
25,
31,
32,
29,
46,
30,
47,
48,
49,
50,
30,
51,
52,
33,
34,
53,
35,
54,
35,
55,
56
},
order {
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 13592, 10, -3 },
{ 45981, 10, -4 },
{ 90084, 10, -4 },
{ 90084, 10, -4 },
{ 54641, 10, -4 },
{ 13592, 10, -3 },
{ 80622, 10, -4 },
{ 9592, 10, -3 },
{ 80622, 10, -4 },
{ 10592, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 11092, 10, -3 },
{ 11092, 10, -3 },
{ 12592, 10, -3 },
{ 12092, 10, -3 },
{ 12092, 10, -3 },
{ 15092, 10, -3 },
{ 14092, 10, -3 },
{ 15592, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 15592, 10, -3 },
{ 16592, 10, -3 },
{ 15092, 10, -3 },
{ 16592, 10, -3 },
{ 17092, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 9201, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 10782, 10, -3 },
{ 10782, 10, -3 },
{ 12402, 10, -3 },
{ 12402, 10, -3 },
{ 54641, 10, -4 },
{ 13902, 10, -3 },
{ 15282, 10, -3 },
{ 16902, 10, -3 },
{ 145551, 10, -4 },
{ 14782, 10, -3 },
{ 156289, 10, -4 },
{ 16902, 10, -3 },
{ 17712, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 2549, 10, -3 },
{ -1683, 10, -3 },
{ -451, 10, -3 },
{ 8538, 10, -4 },
{ -7557, 10, -4 },
{ 1049, 10, -3 },
{ 49, 10, -3 },
{ 549, 10, -3 },
{ 49, 10, -3 },
{ -451, 10, -3 },
{ 49, 10, -3 },
{ 1049, 10, -3 },
{ 549, 10, -3 },
{ -951, 10, -3 },
{ -451, 10, -3 },
{ -817, 10, -3 },
{ 9151, 10, -4 },
{ 49, 10, -3 },
{ -817, 10, -3 },
{ 9151, 10, -4 },
{ -817, 10, -3 },
{ -817, 10, -3 },
{ -1683, 10, -3 },
{ 549, 10, -3 },
{ 1049, 10, -3 },
{ 49, 10, -3 },
{ -1683, 10, -3 },
{ -2549, 10, -3 },
{ 49, 10, -3 },
{ -817, 10, -3 },
{ 2049, 10, -3 },
{ 549, 10, -3 },
{ 2549, 10, -3 },
{ 1049, 10, -3 },
{ 2049, 10, -3 },
{ 14431, 10, -4 },
{ 1669, 10, -3 },
{ -1571, 10, -3 },
{ -761, 10, -3 },
{ -13539, 10, -4 },
{ 1452, 10, -3 },
{ -13539, 10, -4 },
{ 1452, 10, -3 },
{ 1669, 10, -3 },
{ 586, 10, -3 },
{ 586, 10, -3 },
{ -222, 10, -2 },
{ -2239, 10, -3 },
{ -3086, 10, -3 },
{ -2859, 10, -3 },
{ 586, 10, -3 },
{ -817, 10, -3 },
{ -71, 10, -3 },
{ 3169, 10, -3 },
{ 739, 10, -3 },
{ 2359, 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
},
aid1 {
4,
4,
5,
5,
8,
8,
10,
11,
11,
12,
13,
14,
16,
17,
18,
18,
21,
21,
23,
25,
25,
26,
27,
29,
31,
32,
33,
34
},
aid2 {
8,
9,
9,
10,
10,
12,
14,
16,
17,
13,
15,
15,
19,
20,
19,
20,
23,
26,
27,
31,
32,
29,
30,
30,
33,
34,
35,
35
}
}
}
}
}
},
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 { 743, 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 '00000371E07BB0000400000000000000000000000001600000003060
C180000000005801F400001E02100000000C0A819F2033D0B6C99000A8032772740082802DA517
A00999213076D88868B2C1DFD1942508689402C8CDA71888808E88008000041100201001000008
220040000000000000'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-[(2-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phen
yl]-2-methyl-benzamide"
},
{
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-[[(2-chlorophenyl)-oxomethyl]amino]-1H-benzimidazo
l-2-yl]phenyl]-2-methylbenzamide"
},
{
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-[(2-chlorobenzoyl)amino]-1H-benzimid
azol-2-yl]phenyl]-2-methylbenzamide"
},
{
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-[(2-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phen
yl]-2-methylbenzamide"
},
{
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-[(2-chlorophenyl)carbonylamino]-1H-benzimidazol-2-
yl]phenyl]-2-methyl-benzamide"
},
{
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-[(2-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phen
yl]-2-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H21ClN4O2/c1-17-6-2-3-7-21(17)27(34)30-19-12-1
0-18(11-13-19)26-32-24-15-14-20(16-25(24)33-26)31-28(35)22-8-4-5-9-23(22)29/h2
-16H,1H3,(H,30,34)(H,31,35)(H,32,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OQNXRKFQEIPFTF-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 { 58, 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 "480.1353036"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H21ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)
C5=CC=CC=C5Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)
C5=CC=CC=C5Cl"
},
{
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 "480.1353036"
}
},
count {
heavy-atom 35,
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
}
}
}