PC-Compounds ::= {
{
id {
id cid 17582021
},
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
},
element {
cl,
o,
o,
n,
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
12,
13,
13,
14,
14,
14,
16,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
26,
15,
17,
9,
11,
13,
10,
11,
15,
12,
15,
37,
11,
16,
17,
24,
47,
10,
31,
32,
33,
34,
14,
17,
35,
16,
20,
18,
19,
36,
21,
38,
39,
40,
41,
42,
43,
22,
44,
23,
45,
23,
46,
48,
25,
49,
50,
26,
27,
28,
29,
51,
30,
52,
30,
53,
54
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 14,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 11639, 10, -3 },
{ 73003, 10, -4 },
{ 93166, 10, -4 },
{ 45274, 10, -4 },
{ 61391, 10, -4 },
{ 78327, 10, -4 },
{ 50274, 10, -4 },
{ 104778, 10, -4 },
{ 4837, 10, -3 },
{ 58311, 10, -4 },
{ 53364, 10, -4 },
{ 87842, 10, -4 },
{ 37183, 10, -4 },
{ 89938, 10, -4 },
{ 70907, 10, -4 },
{ 40274, 10, -4 },
{ 95262, 10, -4 },
{ 99454, 10, -4 },
{ 82519, 10, -4 },
{ 27029, 10, -4 },
{ 33424, 10, -4 },
{ 2, 10, 0 },
{ 23219, 10, -4 },
{ 112198, 10, -4 },
{ 121714, 10, -4 },
{ 12381, 10, -3 },
{ 129134, 10, -4 },
{ 133326, 10, -4 },
{ 13865, 10, -3 },
{ 140746, 10, -4 },
{ 42308, 10, -4 },
{ 49027, 10, -4 },
{ 57664, 10, -4 },
{ 64375, 10, -4 },
{ 83242, 10, -4 },
{ 94539, 10, -4 },
{ 77027, 10, -4 },
{ 10136, 10, -3 },
{ 105354, 10, -4 },
{ 97549, 10, -4 },
{ 86675, 10, -4 },
{ 77918, 10, -4 },
{ 78362, 10, -4 },
{ 25182, 10, -4 },
{ 35408, 10, -4 },
{ 1394, 10, -3 },
{ 106078, 10, -4 },
{ 19088, 10, -4 },
{ 107306, 10, -4 },
{ 115099, 10, -4 },
{ 127834, 10, -4 },
{ 134625, 10, -4 },
{ 14325, 10, -3 },
{ 146646, 10, -4 }
},
y {
{ 5573, 10, -4 },
{ 976, 10, -3 },
{ -2013, 10, -3 },
{ -3105, 10, -4 },
{ -3092, 10, -4 },
{ -6722, 10, -4 },
{ 12283, 10, -4 },
{ -7279, 10, -4 },
{ -12552, 10, -4 },
{ -12543, 10, -4 },
{ 2772, 10, -4 },
{ -3648, 10, -4 },
{ 2772, 10, -4 },
{ 613, 10, -3 },
{ -18, 10, -4 },
{ 12283, 10, -4 },
{ -10352, 10, -4 },
{ 9203, 10, -4 },
{ 12834, 10, -4 },
{ 45, 10, -3 },
{ 2013, 10, -3 },
{ 8137, 10, -4 },
{ 18043, 10, -4 },
{ -13983, 10, -4 },
{ -10909, 10, -4 },
{ -1131, 10, -4 },
{ -17613, 10, -4 },
{ 1942, 10, -4 },
{ -1454, 10, -3 },
{ -4762, 10, -4 },
{ -13853, 10, -4 },
{ -18717, 10, -4 },
{ -18709, 10, -4 },
{ -13834, 10, -4 },
{ 508, 10, -4 },
{ 1973, 10, -4 },
{ -12784, 10, -4 },
{ 3303, 10, -4 },
{ 11109, 10, -4 },
{ 15103, 10, -4 },
{ 17434, 10, -4 },
{ 1699, 10, -3 },
{ 8233, 10, -4 },
{ -5468, 10, -4 },
{ 26004, 10, -4 },
{ 6824, 10, -4 },
{ -1216, 10, -4 },
{ 22667, 10, -4 },
{ -17792, 10, -4 },
{ -19462, 10, -4 },
{ -23676, 10, -4 },
{ 8005, 10, -4 },
{ -18696, 10, -4 },
{ -2856, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
12,
13,
13,
16,
20,
21,
22,
25,
25,
26,
27,
28,
29
},
aid2 {
11,
13,
11,
16,
6,
16,
20,
21,
22,
23,
23,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 633, 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 2
},
{
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 '00000371E07BB000040000000000000000000000000162C000003060
0000000016005801F400001E02100000000D2AC19E2433D0B7CC1000A8032572740082802D2117
A009D8A1B876988868B2C19BB1942008689702C8C8271080000E00000000000100200000000000
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 "N-[(1S)-1-[(2-chlorophenyl)methylcarbamoyl]-2-methyl-propy
l]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-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-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobuta
n-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide"
},
{
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-[(2S)-1-[(2-chlorophenyl)methylamino]-3-me
thyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-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-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobuta
n-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-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-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxidany
lidene-butan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-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-[(1S)-1-[(2-chlorobenzyl)carbamoyl]-2-methyl-propyl]-1,2
-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24ClN5O2/c1-14(2)19(20(29)24-13-15-7-3-4-8-16
(15)23)26-22(30)28-12-11-27-18-10-6-5-9-17(18)25-21(27)28/h3-10,14,19H,11-13H2
,1-2H3,(H,24,29)(H,26,30)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OFHGDFQRYQWLDI-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "425.1618527"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24ClN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(C(=O)NCC1=CC=CC=C1Cl)NC(=O)N2CCN3C2=NC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[C@@H](C(=O)NCC1=CC=CC=C1Cl)NC(=O)N2CCN3C2=NC4=CC=CC=
C43"
},
{
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 { 793, 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 "425.1618527"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}