PC-Compounds ::= {
{
id {
id cid 57398410
},
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 {
cl,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
18,
11,
12,
13,
13,
14,
24,
25,
26,
6,
7,
11,
27,
8,
28,
29,
9,
30,
31,
10,
32,
33,
10,
34,
35,
38,
39,
36,
37,
14,
16,
15,
17,
19,
20,
18,
40,
21,
41,
21,
22,
42,
23,
43,
44,
24,
45,
24,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 101279, 10, -4 },
{ 51871, 10, -4 },
{ 54978, 10, -4 },
{ 42086, 10, -4 },
{ 48299, 10, -4 },
{ 35408, 10, -4 },
{ 38514, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 2866, 10, -3 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 106279, 10, -4 },
{ 106279, 10, -4 },
{ 49945, 10, -4 },
{ 60447, 10, -4 },
{ 58803, 10, -4 },
{ 36822, 10, -4 },
{ 44399, 10, -4 },
{ 53563, 10, -4 },
{ 45987, 10, -4 },
{ 29938, 10, -4 },
{ 31582, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 38309, 10, -4 },
{ 32376, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 73179, 10, -4 },
{ 73179, 10, -4 },
{ 23291, 10, -4 },
{ 89379, 10, -4 },
{ 89379, 10, -4 },
{ 10091, 10, -3 },
{ 109379, 10, -4 },
{ 111648, 10, -4 },
{ 111648, 10, -4 },
{ 109379, 10, -4 },
{ 10091, 10, -3 }
},
y {
{ -5972, 10, -4 },
{ -7925, 10, -4 },
{ -24019, 10, -4 },
{ -15972, 10, -4 },
{ 9024, 10, -4 },
{ 18529, 10, -4 },
{ 6961, 10, -4 },
{ 25972, 10, -4 },
{ 14404, 10, -4 },
{ 2391, 10, -3 },
{ 1581, 10, -4 },
{ -10972, 10, -4 },
{ -15972, 10, -4 },
{ -20972, 10, -4 },
{ -15972, 10, -4 },
{ -5972, 10, -4 },
{ -25972, 10, -4 },
{ -10972, 10, -4 },
{ -7312, 10, -4 },
{ -24632, 10, -4 },
{ -20972, 10, -4 },
{ -7312, 10, -4 },
{ -24632, 10, -4 },
{ -15972, 10, -4 },
{ -24632, 10, -4 },
{ -7312, 10, -4 },
{ 313, 10, -3 },
{ 15609, 10, -4 },
{ 23408, 10, -4 },
{ 3685, 10, -4 },
{ 1209, 10, -4 },
{ 29248, 10, -4 },
{ 31724, 10, -4 },
{ 17325, 10, -4 },
{ 9525, 10, -4 },
{ -134, 10, -3 },
{ 646, 10, -3 },
{ 30106, 10, -4 },
{ 24783, 10, -4 },
{ 228, 10, -4 },
{ -32172, 10, -4 },
{ -1942, 10, -4 },
{ -30002, 10, -4 },
{ -24072, 10, -4 },
{ -1942, 10, -4 },
{ -30002, 10, -4 },
{ -27732, 10, -4 },
{ -30002, 10, -4 },
{ -21532, 10, -4 },
{ -10412, 10, -4 },
{ -1942, 10, -4 },
{ -4212, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
12,
12,
14,
15,
15,
16,
17,
18,
19,
20,
22,
23
},
aid2 {
12,
13,
13,
14,
14,
16,
17,
19,
20,
18,
21,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 443, 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 4
},
{
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 '00000371E07B00000400000000000000000000000001600000003060
C000000000005801F400001C02000000000D0AC11F2433D0B70C1000A0032662640082802D2117
A009D8203876988868A2C19B91942008688002C8C8271080000E08004000020000201000800004
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-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dim
ethyl-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-[6-chloro-1-(cyclohexylmethyl)-2-benzimidazolyl]-N,N-dim
ethylaniline"
},
{
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-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dimethylaniline"
},
{
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-[6-chloro-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dim
ethylaniline"
},
{
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-[6-chloranyl-1-(cyclohexylmethyl)benzimidazol-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-[6-chloro-1-(cyclohexylmethyl)benzimidazol-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/C22H26ClN3/c1-25(2)19-11-8-17(9-12-19)22-24-20-13
-10-18(23)14-21(20)26(22)15-16-6-4-3-5-7-16/h8-14,16H,3-7,15H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LJLZXVXZYIAWHG-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 { 62, 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 "367.1815255"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H26ClN3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=NC3=C(N2CC4CCCCC4)C=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=NC3=C(N2CC4CCCCC4)C=C(C=C3)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "367.1815255"
}
},
count {
heavy-atom 26,
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
}
}
}