PC-Compounds ::= {
{
id {
id cid 55898363
},
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
},
element {
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
11,
11,
11,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
16,
21,
12,
22,
27,
7,
8,
9,
12,
13,
19,
9,
10,
12,
28,
29,
10,
14,
11,
15,
17,
30,
31,
16,
32,
33,
18,
34,
20,
35,
36,
37,
38,
39,
40,
20,
41,
42,
43,
44,
45,
22,
23,
24,
25,
46,
26,
47,
26,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
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,
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
},
conformers {
{
x {
{ 85458, 10, -4 },
{ 66353, 10, -4 },
{ 105028, 10, -4 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 59674, 10, -4 },
{ 72566, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 75673, 10, -4 },
{ 67619, 10, -4 },
{ 2, 10, 0 },
{ 56103, 10, -4 },
{ 2, 10, 0 },
{ 88564, 10, -4 },
{ 98349, 10, -4 },
{ 81886, 10, -4 },
{ 101456, 10, -4 },
{ 84993, 10, -4 },
{ 94778, 10, -4 },
{ 114813, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 68445, 10, -4 },
{ 61542, 10, -4 },
{ 72772, 10, -4 },
{ 78704, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 75467, 10, -4 },
{ 69534, 10, -4 },
{ 62249, 10, -4 },
{ 70719, 10, -4 },
{ 72988, 10, -4 },
{ 14631, 10, -4 },
{ 60717, 10, -4 },
{ 51962, 10, -4 },
{ 51488, 10, -4 },
{ 14631, 10, -4 },
{ 75819, 10, -4 },
{ 107523, 10, -4 },
{ 80852, 10, -4 },
{ 96704, 10, -4 },
{ 116091, 10, -4 },
{ 12088, 10, -3 },
{ 113534, 10, -4 }
},
y {
{ 12117, 10, -4 },
{ -18461, 10, -4 },
{ 16241, 10, -4 },
{ -22585, 10, -4 },
{ -1513, 10, -4 },
{ -3868, 10, -3 },
{ -1308, 10, -3 },
{ -25633, 10, -4 },
{ -30633, 10, -4 },
{ -35633, 10, -4 },
{ -30633, 10, -4 },
{ -11018, 10, -4 },
{ 55, 10, -3 },
{ -20633, 10, -4 },
{ -40633, 10, -4 },
{ 10055, 10, -4 },
{ -39293, 10, -4 },
{ -25633, 10, -4 },
{ 593, 10, -3 },
{ -35633, 10, -4 },
{ 21622, 10, -4 },
{ 23684, 10, -4 },
{ 29065, 10, -4 },
{ 3319, 10, -3 },
{ 3857, 10, -3 },
{ 40633, 10, -4 },
{ 18304, 10, -4 },
{ -6883, 10, -4 },
{ -12206, 10, -4 },
{ -28512, 10, -4 },
{ -24527, 10, -4 },
{ -5647, 10, -4 },
{ -324, 10, -4 },
{ -14433, 10, -4 },
{ -46833, 10, -4 },
{ 16251, 10, -4 },
{ 10928, 10, -4 },
{ -42393, 10, -4 },
{ -44662, 10, -4 },
{ -36193, 10, -4 },
{ -22533, 10, -4 },
{ 10071, 10, -4 },
{ 10545, 10, -4 },
{ 179, 10, -3 },
{ -38733, 10, -4 },
{ 27787, 10, -4 },
{ 34468, 10, -4 },
{ 43185, 10, -4 },
{ 46526, 10, -4 },
{ 12237, 10, -4 },
{ 19582, 10, -4 },
{ 2437, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
8,
8,
10,
14,
15,
18,
21,
21,
22,
23,
24,
25
},
aid2 {
8,
9,
9,
10,
10,
14,
15,
18,
20,
20,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 476, 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 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 0
},
{
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 8
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
0000000000005801F400001E0000000000080CE1970633D6B70C1400A8012772740082882D2132
A009D820BEFC988F6EA2C4B9BB97382AECC613DAE8279040000000000000000040200000000000
008040000000000000'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-(2-ethylbenzimidazol-1-yl)-N-[2-(2-methoxyphenoxy)ethyl]
-N-methyl-acetamide"
},
{
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-(2-ethyl-1-benzimidazolyl)-N-[2-(2-methoxyphenoxy)ethyl]
-N-methylacetamide"
},
{
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-(2-ethylbenzimidazol-1-yl)-N-[2-(2-methoxyphenoxy
)ethyl]-N-methylacetamide"
},
{
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-(2-ethylbenzimidazol-1-yl)-N-[2-(2-methoxyphenoxy)ethyl]
-N-methylacetamide"
},
{
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-(2-ethylbenzimidazol-1-yl)-N-[2-(2-methoxyphenoxy)ethyl]
-N-methyl-ethanamide"
},
{
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-(2-ethylbenzimidazol-1-yl)-N-[2-(2-methoxyphenoxy)ethyl]
-N-methyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H25N3O3/c1-4-20-22-16-9-5-6-10-17(16)24(20)15-
21(25)23(2)13-14-27-19-12-8-7-11-18(19)26-3/h5-12H,4,13-15H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HMWNPHLENHDYCW-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 { 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 "367.18959167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NC2=CC=CC=C2N1CC(=O)N(C)CCOC3=CC=CC=C3OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=NC2=CC=CC=C2N1CC(=O)N(C)CCOC3=CC=CC=C3OC"
},
{
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 { 566, 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 "367.18959167"
}
},
count {
heavy-atom 27,
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
}
}
}