PC-Compounds ::= {
{
id {
id cid 60698
},
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 {
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28
},
aid2 {
15,
17,
28,
10,
11,
12,
7,
14,
15,
14,
22,
18,
26,
8,
9,
29,
10,
30,
31,
11,
32,
33,
34,
35,
36,
37,
13,
38,
39,
16,
40,
41,
18,
17,
19,
20,
21,
42,
23,
43,
24,
44,
27,
45,
26,
46,
25,
47,
25,
48,
49,
50,
28,
51,
52
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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 },
{ 3675, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2057, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 40611, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14674, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 20016, 10, -4 },
{ 37304, 10, -4 }
},
y {
{ 22306, 10, -4 },
{ 43184, 10, -4 },
{ -7694, 10, -4 },
{ 22306, 10, -4 },
{ 22306, 10, -4 },
{ 42306, 10, -4 },
{ 12306, 10, -4 },
{ 7306, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ -2694, 10, -4 },
{ -17694, 10, -4 },
{ -22694, 10, -4 },
{ 27306, 10, -4 },
{ 27306, 10, -4 },
{ -32694, 10, -4 },
{ 37306, 10, -4 },
{ 37306, 10, -4 },
{ -37694, 10, -4 },
{ -37694, 10, -4 },
{ 43184, 10, -4 },
{ 27306, 10, -4 },
{ -47694, 10, -4 },
{ -47694, 10, -4 },
{ -52694, 10, -4 },
{ 37306, 10, -4 },
{ 52694, 10, -4 },
{ 52694, 10, -4 },
{ 15406, 10, -4 },
{ 13132, 10, -4 },
{ 6229, 10, -4 },
{ 6229, 10, -4 },
{ 13132, 10, -4 },
{ -1618, 10, -4 },
{ -852, 10, -3 },
{ -852, 10, -3 },
{ -1618, 10, -4 },
{ -2352, 10, -3 },
{ -16618, 10, -4 },
{ -16868, 10, -4 },
{ -23771, 10, -4 },
{ 40406, 10, -4 },
{ -34594, 10, -4 },
{ -34594, 10, -4 },
{ 41268, 10, -4 },
{ 24206, 10, -4 },
{ -50794, 10, -4 },
{ -50794, 10, -4 },
{ -58894, 10, -4 },
{ 40406, 10, -4 },
{ 5771, 10, -3 },
{ 5771, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
6,
14,
16,
16,
17,
19,
20,
21,
22,
23,
24,
27
},
aid2 {
17,
28,
14,
22,
18,
26,
18,
19,
20,
21,
23,
24,
27,
26,
25,
25,
28
}
}
}
}
}
},
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 { 489, 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 5
},
{
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 6
},
{
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 '00000371E07BB0000000000000000000000000000001200000003C58
8000000000000001F000001E00000000000C2CE19A063DB493081440A802BB77F40282882D3532
2009C801DE3CC88E667284FD3F973928ECC71398A9A79897820E00000000000000000000000000
000000000000000000'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 "N-[1-(2-phenylethyl)-4-piperidyl]-N-pyrazin-2-yl-furan-2-c
arboxamide"
},
{
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 "N-[1-(2-phenylethyl)-4-piperidinyl]-N-(2-pyrazinyl)-2-fura
ncarboxamide"
},
{
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 "N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrazi
n-2-ylfuran-2-carboxamide"
},
{
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 "N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-ylfuran-2-
carboxamide"
},
{
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 "N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyrazin-2-yl-furan-2
-carboxamide"
},
{
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 "N-(1-phenethyl-4-piperidyl)-N-pyrazin-2-yl-2-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-
12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13
-15H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BJZZDOLVVLWFHN-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 { 31, 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 "376.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCC1N(C2=NC=CN=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCC1N(C2=NC=CN=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4"
},
{
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 { 625, 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 "376.18992602"
}
},
count {
heavy-atom 28,
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
}
}
}