PC-Compounds ::= {
{
id {
id cid 3151
},
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
26,
17,
24,
12,
13,
14,
9,
16,
17,
17,
19,
46,
18,
22,
24,
24,
25,
50,
10,
11,
31,
12,
32,
33,
13,
34,
35,
36,
37,
38,
39,
15,
40,
41,
18,
42,
43,
19,
20,
44,
45,
21,
23,
47,
26,
48,
25,
27,
26,
49,
28,
29,
51,
30,
52,
30,
53,
54
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 71279, 10, -4 },
{ 96837, 10, -4 },
{ 64763, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 90546, 10, -4 },
{ 106547, 10, -4 },
{ 5855, 10, -3 },
{ 51871, 10, -4 },
{ 68335, 10, -4 },
{ 54978, 10, -4 },
{ 71441, 10, -4 },
{ 6787, 10, -3 },
{ 77654, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 80761, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 94597, 10, -4 },
{ 2866, 10, -3 },
{ 97916, 10, -4 },
{ 104539, 10, -4 },
{ 2866, 10, -3 },
{ 90562, 10, -4 },
{ 110445, 10, -4 },
{ 96467, 10, -4 },
{ 106409, 10, -4 },
{ 6269, 10, -3 },
{ 46402, 10, -4 },
{ 48046, 10, -4 },
{ 6854, 10, -3 },
{ 74473, 10, -4 },
{ 54772, 10, -4 },
{ 4884, 10, -3 },
{ 7691, 10, -3 },
{ 75267, 10, -4 },
{ 67664, 10, -4 },
{ 61731, 10, -4 },
{ 7786, 10, -3 },
{ 83793, 10, -4 },
{ 80556, 10, -4 },
{ 74623, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 112198, 10, -4 },
{ 84398, 10, -4 },
{ 116608, 10, -4 },
{ 93965, 10, -4 },
{ 110071, 10, -4 }
},
y {
{ -46027, 10, -4 },
{ -36027, 10, -4 },
{ 7058, 10, -4 },
{ 536, 10, -4 },
{ -2798, 10, -3 },
{ -44074, 10, -4 },
{ 23671, 10, -4 },
{ 21933, 10, -4 },
{ -18475, 10, -4 },
{ -11032, 10, -4 },
{ -16412, 10, -4 },
{ -1526, 10, -4 },
{ -6907, 10, -4 },
{ 10041, 10, -4 },
{ 12103, 10, -4 },
{ -31027, 10, -4 },
{ -36027, 10, -4 },
{ 21608, 10, -4 },
{ -41027, 10, -4 },
{ -26027, 10, -4 },
{ -46027, 10, -4 },
{ 32748, 10, -4 },
{ -31027, 10, -4 },
{ 17, 10, -1 },
{ 31669, 10, -4 },
{ -41027, 10, -4 },
{ 41898, 10, -4 },
{ 39738, 10, -4 },
{ 49968, 10, -4 },
{ 48888, 10, -4 },
{ -23089, 10, -4 },
{ -8111, 10, -4 },
{ -15911, 10, -4 },
{ -22609, 10, -4 },
{ -17286, 10, -4 },
{ 467, 10, -3 },
{ -653, 10, -4 },
{ -9827, 10, -4 },
{ -2028, 10, -4 },
{ 16238, 10, -4 },
{ 10914, 10, -4 },
{ 5907, 10, -4 },
{ 1123, 10, -3 },
{ 27805, 10, -4 },
{ 22482, 10, -4 },
{ -49968, 10, -4 },
{ -19827, 10, -4 },
{ -52227, 10, -4 },
{ -27927, 10, -4 },
{ 19382, 10, -4 },
{ 42567, 10, -4 },
{ 39069, 10, -4 },
{ 5564, 10, -3 },
{ 53891, 10, -4 }
},
style {
annotation {
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,
7,
7,
8,
8,
16,
16,
19,
20,
21,
22,
22,
23,
25,
27,
28,
29
},
aid2 {
16,
17,
17,
19,
22,
24,
24,
25,
19,
20,
21,
23,
26,
25,
27,
26,
28,
29,
30,
30
}
}
}
}
}
},
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 { 655, 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 2
},
{
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 '00000371E07BB000040000000000000000000000000162C000003C60
80000000000058014000001E0210000000082AC1102431C083C000008800244250008200002107
00088800087688886022C1D391942008689602C8C8271000000000004000020000200000800004
000040000000000000'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 "6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-pip
eridyl]-1H-benzimidazol-2-one"
},
{
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 "6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]-4-pip
eridinyl]-1H-benzimidazol-2-one"
},
{
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 "6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl
]piperidin-4-yl]-1H-benzimidazol-2-one"
},
{
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 "6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperi
din-4-yl]-1H-benzimidazol-2-one"
},
{
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 "6-chloranyl-3-[1-[3-(2-oxidanylidene-3H-benzimidazol-1-yl)
propyl]piperidin-4-yl]-1H-benzimidazol-2-one"
},
{
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 "6-chloro-3-[1-[3-(2-keto-3H-benzimidazol-1-yl)propyl]-4-pi
peridyl]-1H-benzimidazol-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(2
0)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3
,8-13H2,(H,24,29)(H,25,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FGXWKSZFVQUSTL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "425.1618527"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H24ClN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "425.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O"
},
{
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 { 679, 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 "425.1618527"
}
},
count {
heavy-atom 30,
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
}
}
}