PC-Compounds ::= {
{
id {
id cid 62528
},
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
},
element {
cl,
o,
o,
n,
n,
n,
n,
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
},
charge {
{
aid 2,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
27,
7,
7,
8,
10,
11,
9,
14,
15,
10,
12,
21,
9,
28,
29,
30,
31,
13,
12,
16,
17,
18,
32,
33,
19,
34,
35,
20,
36,
37,
22,
38,
21,
39,
23,
24,
40,
41,
42,
43,
44,
45,
22,
46,
25,
47,
26,
48,
27,
49,
27,
50
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 99939, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 80102, 10, -4 },
{ 64103, 10, -4 },
{ 2866, 10, -3 },
{ 6721, 10, -3 },
{ 76995, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 79939, 10, -4 },
{ 89887, 10, -4 },
{ 73423, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 84939, 10, -4 },
{ 92993, 10, -4 },
{ 7653, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 79939, 10, -4 },
{ 94939, 10, -4 },
{ 84939, 10, -4 },
{ 99939, 10, -4 },
{ 94939, 10, -4 },
{ 67004, 10, -4 },
{ 61072, 10, -4 },
{ 77201, 10, -4 },
{ 83133, 10, -4 },
{ 85765, 10, -4 },
{ 78863, 10, -4 },
{ 90092, 10, -4 },
{ 96025, 10, -4 },
{ 67954, 10, -4 },
{ 69598, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 98886, 10, -4 },
{ 94919, 10, -4 },
{ 871, 10, -2 },
{ 82423, 10, -4 },
{ 78456, 10, -4 },
{ 70636, 10, -4 },
{ 31951, 10, -4 },
{ 73739, 10, -4 },
{ 98039, 10, -4 },
{ 81839, 10, -4 },
{ 106139, 10, -4 }
},
y {
{ -40355, 10, -4 },
{ -10714, 10, -4 },
{ -25714, 10, -4 },
{ 2334, 10, -4 },
{ 23406, 10, -4 },
{ -13761, 10, -4 },
{ -15714, 10, -4 },
{ 11839, 10, -4 },
{ 13901, 10, -4 },
{ -5714, 10, -4 },
{ -714, 10, -4 },
{ -10714, 10, -4 },
{ -5714, 10, -4 },
{ 25468, 10, -4 },
{ 30849, 10, -4 },
{ 4286, 10, -4 },
{ -15714, 10, -4 },
{ -14374, 10, -4 },
{ 34974, 10, -4 },
{ 40355, 10, -4 },
{ -10714, 10, -4 },
{ -714, 10, -4 },
{ -23034, 10, -4 },
{ -14374, 10, -4 },
{ -31694, 10, -4 },
{ -23034, 10, -4 },
{ -31694, 10, -4 },
{ 18036, 10, -4 },
{ 12712, 10, -4 },
{ 7705, 10, -4 },
{ 13028, 10, -4 },
{ -3593, 10, -4 },
{ 392, 10, -4 },
{ 19272, 10, -4 },
{ 24595, 10, -4 },
{ 3377, 10, -3 },
{ 2597, 10, -3 },
{ 10486, 10, -4 },
{ -21914, 10, -4 },
{ 33048, 10, -4 },
{ 40867, 10, -4 },
{ 369, 10, -2 },
{ 38428, 10, -4 },
{ 46248, 10, -4 },
{ 42281, 10, -4 },
{ 2386, 10, -4 },
{ -23034, 10, -4 },
{ -9004, 10, -4 },
{ -37064, 10, -4 },
{ -23034, 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,
11,
11,
12,
16,
17,
18,
18,
21,
23,
24,
25,
26
},
aid2 {
10,
11,
10,
12,
12,
16,
17,
22,
21,
23,
24,
22,
25,
26,
27,
27
}
}
}
}
}
},
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 { 477, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 7
},
{
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 '00000371E07BB0000400000000000000000000000001600000003060
0000000000005801F400001C02040000000C0AC11F2433D0B71C5000A1032662670082802D2117
A029D82038769A8868A2C1DBD1942408688002C8C8271080800E04008000040000200801000008
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 "2-[2-[(4-chlorophenyl)methyl]-5-nitro-benzimidazol-1-yl]-N
,N-diethyl-ethanamine"
},
{
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 "2-[2-[(4-chlorophenyl)methyl]-5-nitro-1-benzimidazolyl]-N,
N-diethylethanamine"
},
{
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 "2-[2-[(4-chlorophenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine"
},
{
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 "2-[2-[(4-chlorophenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,
N-diethylethanamine"
},
{
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 "2-[2-[(4-chlorophenyl)methyl]-5-nitro-benzimidazol-1-yl]-N
,N-diethyl-ethanamine"
},
{
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 "2-[2-(4-chlorobenzyl)-5-nitro-benzimidazol-1-yl]ethyl-diet
hyl-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/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(2
6)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GPZLDQAEBHTMPG-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 { 46, 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 "386.1509537"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H23ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=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 "CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=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 { 669, 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 "386.1509537"
}
},
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
}
}
}