PC-Compounds ::= {
{
id {
id cid 67034506
},
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
},
element {
cl,
cl,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
18,
18,
19,
20,
20,
21,
21,
22
},
aid2 {
22,
23,
16,
8,
16,
34,
14,
15,
17,
17,
18,
39,
17,
19,
9,
10,
24,
10,
25,
26,
27,
28,
12,
13,
16,
29,
14,
30,
31,
15,
32,
33,
35,
36,
37,
38,
19,
20,
21,
22,
40,
23,
41,
23
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 106279, 10, -4 },
{ 106279, 10, -4 },
{ 71279, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 116279, 10, -4 },
{ 124939, 10, -4 },
{ 124939, 10, -4 },
{ 91279, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 101279, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 114674, 10, -4 },
{ 122819, 10, -4 },
{ 131045, 10, -4 },
{ 131045, 10, -4 },
{ 122819, 10, -4 },
{ 94379, 10, -4 },
{ 85202, 10, -4 },
{ 92105, 10, -4 },
{ 92105, 10, -4 },
{ 85202, 10, -4 },
{ 103179, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 77356, 10, -4 },
{ 70453, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ 10044, 10, -4 },
{ -9955, 10, -4 },
{ 8705, 10, -4 },
{ -8616, 10, -4 },
{ 45, 10, -4 },
{ 8092, 10, -4 },
{ -8003, 10, -4 },
{ -8616, 10, -4 },
{ -13616, 10, -4 },
{ -3616, 10, -4 },
{ 45, 10, -4 },
{ -8616, 10, -4 },
{ 8705, 10, -4 },
{ -8616, 10, -4 },
{ 8705, 10, -4 },
{ 45, 10, -4 },
{ 45, 10, -4 },
{ 5045, 10, -4 },
{ -4955, 10, -4 },
{ 10044, 10, -4 },
{ -9955, 10, -4 },
{ 5045, 10, -4 },
{ -4955, 10, -4 },
{ -2627, 10, -4 },
{ -19442, 10, -4 },
{ -14692, 10, -4 },
{ -2539, 10, -4 },
{ 221, 10, -3 },
{ -5325, 10, -4 },
{ -14722, 10, -4 },
{ -10736, 10, -4 },
{ 10825, 10, -4 },
{ 14811, 10, -4 },
{ -13985, 10, -4 },
{ -10736, 10, -4 },
{ -14722, 10, -4 },
{ 14811, 10, -4 },
{ 10825, 10, -4 },
{ 13985, 10, -4 },
{ 16244, 10, -4 },
{ -16156, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
18,
18,
19,
20,
21,
22
},
aid2 {
17,
18,
17,
19,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 453, 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 3
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BA0000600000000000000000018000001600000003C40
0000000000005801F000001E02100000000D2AC1962431D0B7C99000A8012572740082802DA117
A0019BE13876988868B2C19A91942008689602C8C8271400000A00004000020000240000800004
000048000000000000'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-cyclopropyl-1-(5,6-dichloro-1H-benzimidazol-2-yl)piperid
ine-4-carboxamide"
},
{
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-cyclopropyl-1-(5,6-dichloro-1H-benzimidazol-2-yl)-4-pipe
ridinecarboxamide"
},
{
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-cyclopropyl-1-(5,6-dichloro-1H-benzimidazo
l-2-yl)piperidine-4-carboxamide"
},
{
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-cyclopropyl-1-(5,6-dichloro-1H-benzimidazol-2-yl)piperid
ine-4-carboxamide"
},
{
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 "1-[5,6-bis(chloranyl)-1H-benzimidazol-2-yl]-N-cyclopropyl-
piperidine-4-carboxamide"
},
{
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 "N-cyclopropyl-1-(5,6-dichloro-1H-benzimidazol-2-yl)isonipe
cotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H18Cl2N4O/c17-11-7-13-14(8-12(11)18)21-16(20-1
3)22-5-3-9(4-6-22)15(23)19-10-1-2-10/h7-10H,1-6H2,(H,19,23)(H,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SZHIIRWFEQHSDK-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 "352.0857666"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H18Cl2N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1NC(=O)C2CCN(CC2)C3=NC4=CC(=C(C=C4N3)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1NC(=O)C2CCN(CC2)C3=NC4=CC(=C(C=C4N3)Cl)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 { 61, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.0857666"
}
},
count {
heavy-atom 23,
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
}
}
}