PC-Compounds ::= {
{
id {
id cid 666838
},
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
},
element {
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
3,
4,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
4,
5,
6,
4,
7,
13,
19,
20,
8,
7,
9,
14,
21,
22,
12,
10,
11,
17,
23,
15,
24,
16,
25,
18,
26,
15,
16,
27,
28,
29,
30,
31,
18,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
}
},
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 92619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 82619, 10, -4 },
{ 43211, 10, -4 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 2866, 10, -3 },
{ 64519, 10, -4 },
{ 64519, 10, -4 },
{ 2866, 10, -3 },
{ 47826, 10, -4 },
{ 3907, 10, -3 },
{ 38596, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 92249, 10, -4 },
{ 100719, 10, -4 },
{ 102988, 10, -4 },
{ 102988, 10, -4 },
{ 100719, 10, -4 },
{ 92249, 10, -4 }
},
y {
{ 55, 10, -3 },
{ -15545, 10, -4 },
{ -7498, 10, -4 },
{ -7498, 10, -4 },
{ -2498, 10, -4 },
{ 10055, 10, -4 },
{ -12498, 10, -4 },
{ -7498, 10, -4 },
{ 2502, 10, -4 },
{ 1162, 10, -4 },
{ -16158, 10, -4 },
{ -17498, 10, -4 },
{ -7498, 10, -4 },
{ 17498, 10, -4 },
{ 1162, 10, -4 },
{ -16158, 10, -4 },
{ -2498, 10, -4 },
{ -12498, 10, -4 },
{ -16158, 10, -4 },
{ 1162, 10, -4 },
{ 7135, 10, -4 },
{ 14934, 10, -4 },
{ 8702, 10, -4 },
{ 6532, 10, -4 },
{ -21527, 10, -4 },
{ -23698, 10, -4 },
{ 21638, 10, -4 },
{ 22112, 10, -4 },
{ 13357, 10, -4 },
{ 6532, 10, -4 },
{ -21527, 10, -4 },
{ 602, 10, -4 },
{ -15598, 10, -4 },
{ -19258, 10, -4 },
{ -21527, 10, -4 },
{ -13058, 10, -4 },
{ -1938, 10, -4 },
{ 6532, 10, -4 },
{ 4262, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
5,
5,
7,
8,
8,
9,
10,
11,
12,
13,
13,
17
},
aid2 {
4,
5,
4,
7,
7,
9,
12,
10,
11,
17,
15,
16,
18,
15,
16,
18
}
}
}
}
}
},
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 { 309, 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 2
},
{
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 0
},
{
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 3
},
{
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 '00000371E07B00000000000000000000000000000001600000003060
0000000000005801F400001C00000000000C08C11F0433D0B70C1000A0032662640082802D2112
A009D8203874988868A2C09991942008688002C8C8271080000E08000000000000201000000000
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 "4-(1-ethylbenzimidazol-2-yl)-N,N-dimethyl-aniline"
},
{
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 "4-(1-ethyl-2-benzimidazolyl)-N,N-dimethylaniline"
},
{
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 "4-(1-ethylbenzimidazol-2-yl)-N,N-dimethylani
line"
},
{
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 "4-(1-ethylbenzimidazol-2-yl)-N,N-dimethylaniline"
},
{
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 "4-(1-ethylbenzimidazol-2-yl)-N,N-dimethyl-aniline"
},
{
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 "[4-(1-ethylbenzimidazol-2-yl)phenyl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H19N3/c1-4-20-16-8-6-5-7-15(16)18-17(20)13-9-1
1-14(12-10-13)19(2)3/h5-12H,4H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KQERGFGNNIWLDR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "265.157897619"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H19N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "265.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)N(C)C"
},
{
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 { 211, 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 "265.157897619"
}
},
count {
heavy-atom 20,
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
}
}
}