PC-Compounds ::= {
{
id {
id cid 70600876
},
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,
66,
67,
68,
69,
70,
71,
72
},
element {
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
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,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
17,
23,
33,
72,
12,
13,
14,
9,
16,
17,
17,
19,
51,
18,
22,
23,
23,
25,
56,
10,
11,
36,
12,
37,
38,
13,
39,
40,
41,
42,
43,
44,
15,
45,
46,
18,
47,
48,
19,
20,
49,
50,
21,
24,
52,
26,
53,
25,
27,
26,
54,
28,
55,
29,
57,
30,
58,
30,
31,
32,
59,
60,
61,
62,
63,
64,
34,
35,
65,
66,
67,
68,
69,
70,
71
},
order {
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 102241, 10, -4 },
{ 56648, 10, -4 },
{ 69667, 10, -4 },
{ 66596, 10, -4 },
{ 95951, 10, -4 },
{ 111951, 10, -4 },
{ 40812, 10, -4 },
{ 40812, 10, -4 },
{ 86166, 10, -4 },
{ 83059, 10, -4 },
{ 79487, 10, -4 },
{ 73274, 10, -4 },
{ 69702, 10, -4 },
{ 56811, 10, -4 },
{ 53704, 10, -4 },
{ 100002, 10, -4 },
{ 103321, 10, -4 },
{ 43919, 10, -4 },
{ 109944, 10, -4 },
{ 95966, 10, -4 },
{ 115849, 10, -4 },
{ 3135, 10, -3 },
{ 46648, 10, -4 },
{ 101872, 10, -4 },
{ 3135, 10, -3 },
{ 111814, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 61007, 10, -4 },
{ 52346, 10, -4 },
{ 61007, 10, -4 },
{ 88092, 10, -4 },
{ 83265, 10, -4 },
{ 89197, 10, -4 },
{ 84751, 10, -4 },
{ 77175, 10, -4 },
{ 6801, 10, -3 },
{ 75587, 10, -4 },
{ 69497, 10, -4 },
{ 63564, 10, -4 },
{ 56605, 10, -4 },
{ 50672, 10, -4 },
{ 5391, 10, -3 },
{ 59842, 10, -4 },
{ 43713, 10, -4 },
{ 37781, 10, -4 },
{ 117602, 10, -4 },
{ 89802, 10, -4 },
{ 122013, 10, -4 },
{ 9937, 10, -3 },
{ 115475, 10, -4 },
{ 42738, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 61007, 10, -4 },
{ 55446, 10, -4 },
{ 46977, 10, -4 },
{ 49246, 10, -4 },
{ 54807, 10, -4 },
{ 61007, 10, -4 },
{ 67206, 10, -4 },
{ 75036, 10, -4 }
},
y {
{ 83501, 10, -4 },
{ 62744, 10, -4 },
{ 212, 10, -2 },
{ 93926, 10, -4 },
{ 100113, 10, -4 },
{ 98375, 10, -4 },
{ 70792, 10, -4 },
{ 54697, 10, -4 },
{ 98051, 10, -4 },
{ 88546, 10, -4 },
{ 105494, 10, -4 },
{ 86484, 10, -4 },
{ 103432, 10, -4 },
{ 91864, 10, -4 },
{ 82359, 10, -4 },
{ 109191, 10, -4 },
{ 93442, 10, -4 },
{ 80297, 10, -4 },
{ 108111, 10, -4 },
{ 11834, 10, -3 },
{ 116181, 10, -4 },
{ 67744, 10, -4 },
{ 62744, 10, -4 },
{ 12641, 10, -3 },
{ 57744, 10, -4 },
{ 125331, 10, -4 },
{ 72744, 10, -4 },
{ 52744, 10, -4 },
{ 67744, 10, -4 },
{ 57744, 10, -4 },
{ 72744, 10, -4 },
{ 52744, 10, -4 },
{ 162, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 103944, 10, -4 },
{ 82349, 10, -4 },
{ 87672, 10, -4 },
{ 10877, 10, -3 },
{ 111246, 10, -4 },
{ 83207, 10, -4 },
{ 80731, 10, -4 },
{ 109628, 10, -4 },
{ 104305, 10, -4 },
{ 98061, 10, -4 },
{ 92738, 10, -4 },
{ 76163, 10, -4 },
{ 81486, 10, -4 },
{ 86494, 10, -4 },
{ 81171, 10, -4 },
{ 95824, 10, -4 },
{ 11901, 10, -3 },
{ 115512, 10, -4 },
{ 132083, 10, -4 },
{ 130334, 10, -4 },
{ 48804, 10, -4 },
{ 78944, 10, -4 },
{ 46544, 10, -4 },
{ 78114, 10, -4 },
{ 75844, 10, -4 },
{ 67375, 10, -4 },
{ 58114, 10, -4 },
{ 49644, 10, -4 },
{ 47375, 10, -4 },
{ 224, 10, -2 },
{ 26569, 10, -4 },
{ 243, 10, -2 },
{ 15831, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 181, 10, -2 }
},
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,
24,
25,
27,
28,
29
},
aid2 {
16,
17,
17,
19,
22,
23,
23,
25,
19,
20,
21,
24,
26,
25,
27,
26,
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 { 69, 10, 1 }
},
{
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 4
},
{
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 '00000371F07BB000000000000000000000000000000162C000003C60
80000000000058014000001E00100800000C3CE1980633C083C002008802244250008200002102
00088800087488887022C0D191942008689602C8C8271080800E88000040001000201000008000
200040000000000000'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 "5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperi
dyl]propyl]-1H-benzimidazol-2-one;propan-2-ol"
},
{
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 "5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperi
dinyl]propyl]-1H-benzimidazol-2-one;2-propanol"
},
{
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 "5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)pi
peridin-1-yl]propyl]-1H-benzimidazol-2-one;propan-2-ol"
},
{
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 "5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin
-1-yl]propyl]-1H-benzimidazol-2-one;propan-2-ol"
},
{
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 "5,6-dimethyl-3-[3-[4-(2-oxidanylidene-3H-benzimidazol-1-yl
)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;propan-2-ol"
},
{
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 "3-[3-[4-(2-keto-3H-benzimidazol-1-yl)piperidino]propyl]-5,
6-dimethyl-1H-benzimidazol-2-one;propan-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H29N5O2.C3H8O/c1-16-14-20-22(15-17(16)2)28(23(
30)26-20)11-5-10-27-12-8-18(9-13-27)29-21-7-4-3-6-19(21)25-24(29)31;1-3(2)4/h3
-4,6-7,14-15,18H,5,8-13H2,1-2H3,(H,25,31)(H,26,30);3-4H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WQGBOQYABBBPNI-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.28964006"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H37N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1C)N(C(=O)N2)CCCN3CCC(CC3)N4C5=CC=CC=C5NC4=O.
CC(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1C)N(C(=O)N2)CCCN3CCC(CC3)N4C5=CC=CC=C5NC4=O.
CC(C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 882, 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 "479.28964006"
}
},
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 2,
tautomers -1
}
}
}