PC-Compounds ::= {
{
id {
id cid 60160281
},
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
22,
22
},
aid2 {
19,
13,
10,
11,
13,
12,
14,
32,
12,
15,
13,
18,
33,
8,
9,
12,
23,
10,
24,
25,
11,
26,
27,
28,
29,
30,
31,
15,
16,
17,
19,
34,
20,
35,
21,
36,
37,
20,
38,
22,
39,
40,
41
},
order {
single,
double,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 106279, 10, -4 },
{ 91279, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 106279, 10, -4 },
{ 71279, 10, -4 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 61279, 10, -4 },
{ 101279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 116279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 121279, 10, -4 },
{ 131279, 10, -4 },
{ 68179, 10, -4 },
{ 70453, 10, -4 },
{ 77356, 10, -4 },
{ 77356, 10, -4 },
{ 70453, 10, -4 },
{ 85202, 10, -4 },
{ 92105, 10, -4 },
{ 92105, 10, -4 },
{ 85202, 10, -4 },
{ 57369, 10, -4 },
{ 103179, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 122105, 10, -4 },
{ 115202, 10, -4 },
{ 23291, 10, -4 },
{ 118179, 10, -4 },
{ 134379, 10, -4 },
{ 134379, 10, -4 }
},
y {
{ 1169, 10, -3 },
{ 1035, 10, -3 },
{ 169, 10, -3 },
{ 9737, 10, -4 },
{ -6357, 10, -4 },
{ -697, 10, -3 },
{ 169, 10, -3 },
{ -697, 10, -3 },
{ 1035, 10, -3 },
{ -697, 10, -3 },
{ 1035, 10, -3 },
{ 169, 10, -3 },
{ 169, 10, -3 },
{ 669, 10, -3 },
{ -331, 10, -3 },
{ 1169, 10, -3 },
{ -831, 10, -3 },
{ -697, 10, -3 },
{ 669, 10, -3 },
{ -331, 10, -3 },
{ -1563, 10, -3 },
{ -1563, 10, -3 },
{ -3679, 10, -4 },
{ -9091, 10, -4 },
{ -13076, 10, -4 },
{ 16456, 10, -4 },
{ 12471, 10, -4 },
{ -13076, 10, -4 },
{ -9091, 10, -4 },
{ 12471, 10, -4 },
{ 16456, 10, -4 },
{ 1563, 10, -3 },
{ -1234, 10, -3 },
{ 1789, 10, -3 },
{ -1451, 10, -3 },
{ -485, 10, -3 },
{ -864, 10, -4 },
{ -641, 10, -3 },
{ -21, 10, -1 },
{ -21, 10, -1 },
{ -10261, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
14,
14,
15,
16,
17,
19
},
aid2 {
12,
14,
12,
15,
15,
16,
17,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 411, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07BA0000400000000000000000000000001600000003C40
0000000000005801F000001E02100000000D0AC1172431D0B7C99000A8012662740082802DA117
A00999A03876988868A2C19B91942008689602C8C8271000000A00004000020000200000800004
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-allyl-4-(6-chloro-1H-benzimidazol-2-yl)piperidine-1-carb
oxamide"
},
{
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 "4-(6-chloro-1H-benzimidazol-2-yl)-N-prop-2-enyl-1-piperidi
necarboxamide"
},
{
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 "4-(6-chloro-1H-benzimidazol-2-yl)-N-prop-2-e
nylpiperidine-1-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 "4-(6-chloro-1H-benzimidazol-2-yl)-N-prop-2-enylpiperidine-
1-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 "4-(6-chloranyl-1H-benzimidazol-2-yl)-N-prop-2-enyl-piperid
ine-1-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-allyl-4-(6-chloro-1H-benzimidazol-2-yl)piperidine-1-carb
oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H19ClN4O/c1-2-7-18-16(22)21-8-5-11(6-9-21)15-1
9-13-4-3-12(17)10-14(13)20-15/h2-4,10-11H,1,5-9H2,(H,18,22)(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VAGGXUCVHQWTTQ-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 { 27, 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 "318.1247389"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H19ClN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "318.80"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CCNC(=O)N1CCC(CC1)C2=NC3=C(N2)C=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CCNC(=O)N1CCC(CC1)C2=NC3=C(N2)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 "2021.05.07"
},
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 "318.1247389"
}
},
count {
heavy-atom 22,
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
}
}
}