PC-Compounds ::= {
{
id {
id cid 44416423
},
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
29,
13,
27,
13,
14,
43,
16,
20,
47,
18,
20,
24,
27,
52,
9,
10,
13,
34,
11,
35,
36,
12,
37,
38,
12,
39,
40,
41,
42,
15,
17,
16,
44,
18,
19,
45,
19,
46,
21,
22,
23,
25,
48,
26,
49,
25,
26,
50,
51,
28,
29,
30,
31,
32,
53,
33,
54,
33,
55,
56
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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 {
{ 149426, 10, -4 },
{ 44487, 10, -4 },
{ 134426, 10, -4 },
{ 53147, 10, -4 },
{ 8859, 10, -3 },
{ 8859, 10, -3 },
{ 134426, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 94426, 10, -4 },
{ 104426, 10, -4 },
{ 109426, 10, -4 },
{ 109426, 10, -4 },
{ 124426, 10, -4 },
{ 119426, 10, -4 },
{ 119426, 10, -4 },
{ 139426, 10, -4 },
{ 149426, 10, -4 },
{ 154426, 10, -4 },
{ 154426, 10, -4 },
{ 164426, 10, -4 },
{ 164426, 10, -4 },
{ 169426, 10, -4 },
{ 41026, 10, -4 },
{ 40982, 10, -4 },
{ 3543, 10, -3 },
{ 21675, 10, -4 },
{ 29791, 10, -4 },
{ 26916, 10, -4 },
{ 19336, 10, -4 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 56438, 10, -4 },
{ 70468, 10, -4 },
{ 90516, 10, -4 },
{ 106326, 10, -4 },
{ 106326, 10, -4 },
{ 122526, 10, -4 },
{ 122526, 10, -4 },
{ 137526, 10, -4 },
{ 151326, 10, -4 },
{ 167526, 10, -4 },
{ 167526, 10, -4 },
{ 175626, 10, -4 }
},
y {
{ -24003, 10, -4 },
{ -3022, 10, -4 },
{ -15342, 10, -4 },
{ 11978, 10, -4 },
{ 10026, 10, -4 },
{ -6069, 10, -4 },
{ 1978, 10, -4 },
{ 11978, 10, -4 },
{ 21923, 10, -4 },
{ 7911, 10, -4 },
{ 24003, 10, -4 },
{ 15342, 10, -4 },
{ 6978, 10, -4 },
{ 6978, 10, -4 },
{ 11978, 10, -4 },
{ 6978, 10, -4 },
{ -3022, 10, -4 },
{ -3022, 10, -4 },
{ -8022, 10, -4 },
{ 1978, 10, -4 },
{ 1978, 10, -4 },
{ 10638, 10, -4 },
{ -6682, 10, -4 },
{ 1978, 10, -4 },
{ 10638, 10, -4 },
{ -6682, 10, -4 },
{ -6682, 10, -4 },
{ -6682, 10, -4 },
{ -15342, 10, -4 },
{ 1978, 10, -4 },
{ -15342, 10, -4 },
{ 1978, 10, -4 },
{ -6682, 10, -4 },
{ 15355, 10, -4 },
{ 21923, 10, -4 },
{ 2809, 10, -3 },
{ 4267, 10, -4 },
{ 2541, 10, -4 },
{ 29899, 10, -4 },
{ 26524, 10, -4 },
{ 18987, 10, -4 },
{ 10735, 10, -4 },
{ 18178, 10, -4 },
{ 18178, 10, -4 },
{ -6122, 10, -4 },
{ -14222, 10, -4 },
{ 15919, 10, -4 },
{ 16008, 10, -4 },
{ -12051, 10, -4 },
{ 16008, 10, -4 },
{ -12051, 10, -4 },
{ 7348, 10, -4 },
{ 7348, 10, -4 },
{ -20712, 10, -4 },
{ 7348, 10, -4 },
{ -6682, 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
},
aid1 {
5,
5,
6,
6,
14,
14,
15,
16,
17,
18,
21,
21,
22,
23,
24,
24,
28,
28,
29,
30,
31,
32
},
aid2 {
16,
20,
18,
20,
15,
17,
16,
18,
19,
19,
22,
23,
25,
26,
25,
26,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 692, 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 '00000371E07BB0000400000000000000000000000001E20000003060
C000000000005801F400001E02100000000D0A819F2031D0B6C99000A8032772740082802DA517
A00999213076D88868B2C1DFD1942508689402C8CDA71888008E08008000040100201001000008
020040000000000000'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 "2-chloro-N-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidaz
ol-2-yl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[6-[[cyclopentyl(oxo)methyl]amino]-1H-benzim
idazol-2-yl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[6-(cyclopentanecarbonylamino)-1H<
/I>-benzimidazol-2-yl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidaz
ol-2-yl]phenyl]benzamide"
},
{
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 "2-chloranyl-N-[4-[6-(cyclopentylcarbonylamino)-1H-benzimid
azol-2-yl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidaz
ol-2-yl]phenyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H23ClN4O2/c27-21-8-4-3-7-20(21)26(33)28-18-11-
9-16(10-12-18)24-30-22-14-13-19(15-23(22)31-24)29-25(32)17-5-1-2-6-17/h3-4,7-1
5,17H,1-2,5-6H2,(H,28,33)(H,29,32)(H,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SVNZONKBEHMWAA-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 { 53, 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 "458.1509537"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H23ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "458.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=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 "2021.05.07"
},
value sval "C1CCC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=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 "2021.05.07"
},
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 "458.1509537"
}
},
count {
heavy-atom 33,
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
}
}
}