PC-Compounds ::= {
{
id {
id cid 53351414
},
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
},
element {
cl,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 1,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
12,
19,
46,
47,
7,
8,
10,
9,
16,
17,
10,
11,
9,
25,
26,
11,
13,
27,
28,
12,
14,
29,
30,
15,
31,
18,
32,
18,
33,
34,
35,
36,
37,
38,
39,
40,
20,
21,
22,
41,
23,
42,
24,
43,
24,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 42096, 10, -4 },
{ 52988, 10, -4 },
{ 44594, 10, -4 },
{ 32152, 10, -4 },
{ 4815, 10, -3 },
{ 32152, 10, -4 },
{ 35259, 10, -4 },
{ 2269, 10, -3 },
{ 45044, 10, -4 },
{ 37988, 10, -4 },
{ 2269, 10, -3 },
{ 47988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 57935, 10, -4 },
{ 41472, 10, -4 },
{ 5369, 10, -4 },
{ 62988, 10, -4 },
{ 67988, 10, -4 },
{ 67988, 10, -4 },
{ 77988, 10, -4 },
{ 77988, 10, -4 },
{ 82988, 10, -4 },
{ 35053, 10, -4 },
{ 2912, 10, -3 },
{ 45249, 10, -4 },
{ 51182, 10, -4 },
{ 53814, 10, -4 },
{ 46912, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 59214, 10, -4 },
{ 64002, 10, -4 },
{ 56657, 10, -4 },
{ 46087, 10, -4 },
{ 37331, 10, -4 },
{ 36857, 10, -4 },
{ 0, 10, 0 },
{ 64888, 10, -4 },
{ 64888, 10, -4 },
{ 81088, 10, -4 },
{ 81088, 10, -4 },
{ 89188, 10, -4 },
{ 49963, 10, -4 },
{ 39225, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 39005, 10, -4 },
{ 108823, 10, -4 },
{ 55712, 10, -4 },
{ 76785, 10, -4 },
{ 39618, 10, -4 },
{ 65218, 10, -4 },
{ 52665, 10, -4 },
{ 6728, 10, -3 },
{ 47665, 10, -4 },
{ 42665, 10, -4 },
{ 47665, 10, -4 },
{ 57665, 10, -4 },
{ 37665, 10, -4 },
{ 52665, 10, -4 },
{ 78847, 10, -4 },
{ 84228, 10, -4 },
{ 42665, 10, -4 },
{ 39005, 10, -4 },
{ 30345, 10, -4 },
{ 47665, 10, -4 },
{ 30345, 10, -4 },
{ 47665, 10, -4 },
{ 39005, 10, -4 },
{ 71414, 10, -4 },
{ 66091, 10, -4 },
{ 61083, 10, -4 },
{ 66406, 10, -4 },
{ 49786, 10, -4 },
{ 53771, 10, -4 },
{ 63865, 10, -4 },
{ 31465, 10, -4 },
{ 55765, 10, -4 },
{ 72781, 10, -4 },
{ 80126, 10, -4 },
{ 84914, 10, -4 },
{ 88369, 10, -4 },
{ 88843, 10, -4 },
{ 80087, 10, -4 },
{ 39565, 10, -4 },
{ 24975, 10, -4 },
{ 53035, 10, -4 },
{ 24975, 10, -4 },
{ 53035, 10, -4 },
{ 39005, 10, -4 },
{ 111923, 10, -4 },
{ 111923, 10, -4 }
},
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,
11,
13,
14,
15,
19,
19,
20,
21,
22,
23
},
aid2 {
8,
10,
10,
11,
11,
13,
14,
15,
18,
18,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge -1,
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 { 33, 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 5
},
{
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 1
},
{
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 6
},
{
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 '00000371E07B30000400000000000000000000000001600000003060
0000000000005801F400001E0000080000080CE1970633D6B70C1400A0012662640482882D2132
A009D8203E7C988E6EA2C4B99B973828ECC013D8E8279040000000000000000000200000000000
000040000000000000'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,N-dimethyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanam
ine;chloride;hydrate"
},
{
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,N-dimethyl-2-[2-(phenoxymethyl)-1-benzimidazolyl]ethanam
ine;chloride;hydrate"
},
{
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,N-dimethyl-2-[2-(phenoxymethyl)benzimidazo
l-1-yl]ethanamine;chloride;hydrate"
},
{
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,N-dimethyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanam
ine;chloride;hydrate"
},
{
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,N-dimethyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanam
ine;chloride;hydrate"
},
{
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 "dimethyl-[2-[2-(phenoxymethyl)benzimidazol-1-yl]ethyl]amin
e;chloride;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H21N3O.ClH.H2O/c1-20(2)12-13-21-17-11-7-6-10-1
6(17)19-18(21)14-22-15-8-4-3-5-9-15;;/h3-11H,12-14H2,1-2H3;1H;1H2/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XLNOXENYBVMBGL-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.1478797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H23ClN3O2-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCN1C2=CC=CC=C2N=C1COC3=CC=CC=C3.O.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCN1C2=CC=CC=C2N=C1COC3=CC=CC=C3.O.[Cl-]"
},
{
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 { 313, 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 "348.1478797"
}
},
count {
heavy-atom 24,
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 3,
tautomers -1
}
}
}