PC-Compounds ::= {
{
id {
id cid 56642896
},
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
},
element {
cl,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
44,
18,
20,
6,
7,
10,
5,
8,
9,
14,
8,
23,
24,
9,
25,
26,
27,
28,
29,
30,
11,
31,
32,
12,
13,
15,
33,
16,
34,
18,
35,
17,
36,
17,
37,
38,
19,
21,
39,
21,
22,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 4,
right 14,
rtop 18,
rbottom 35,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 73997, 10, -4 },
{ 22077, 10, -4 },
{ 22647, 10, -4 },
{ 22647, 10, -4 },
{ 22647, 10, -4 },
{ 13987, 10, -4 },
{ 31307, 10, -4 },
{ 13987, 10, -4 },
{ 31307, 10, -4 },
{ 22647, 10, -4 },
{ 31307, 10, -4 },
{ 39968, 10, -4 },
{ 31307, 10, -4 },
{ 13987, 10, -4 },
{ 48628, 10, -4 },
{ 39968, 10, -4 },
{ 48628, 10, -4 },
{ 13987, 10, -4 },
{ 5897, 10, -4 },
{ 18987, 10, -4 },
{ 8987, 10, -4 },
{ 24865, 10, -4 },
{ 11866, 10, -4 },
{ 7881, 10, -4 },
{ 37413, 10, -4 },
{ 33428, 10, -4 },
{ 7881, 10, -4 },
{ 11866, 10, -4 },
{ 33428, 10, -4 },
{ 37413, 10, -4 },
{ 20526, 10, -4 },
{ 16541, 10, -4 },
{ 39968, 10, -4 },
{ 25938, 10, -4 },
{ 8617, 10, -4 },
{ 53997, 10, -4 },
{ 39968, 10, -4 },
{ 53997, 10, -4 },
{ 0, 10, 0 },
{ 5342, 10, -4 },
{ 19849, 10, -4 },
{ 28509, 10, -4 },
{ 2988, 10, -3 },
{ 83997, 10, -4 }
},
y {
{ 52347, 10, -4 },
{ 22617, 10, -4 },
{ 73494, 10, -4 },
{ 53494, 10, -4 },
{ 43494, 10, -4 },
{ 68494, 10, -4 },
{ 68494, 10, -4 },
{ 58494, 10, -4 },
{ 58494, 10, -4 },
{ 83494, 10, -4 },
{ 88494, 10, -4 },
{ 83494, 10, -4 },
{ 98494, 10, -4 },
{ 38494, 10, -4 },
{ 88494, 10, -4 },
{ 103494, 10, -4 },
{ 98494, 10, -4 },
{ 28494, 10, -4 },
{ 22617, 10, -4 },
{ 13106, 10, -4 },
{ 13106, 10, -4 },
{ 5016, 10, -4 },
{ 74321, 10, -4 },
{ 67418, 10, -4 },
{ 67418, 10, -4 },
{ 74321, 10, -4 },
{ 59571, 10, -4 },
{ 52668, 10, -4 },
{ 52668, 10, -4 },
{ 59571, 10, -4 },
{ 89321, 10, -4 },
{ 82418, 10, -4 },
{ 77294, 10, -4 },
{ 101594, 10, -4 },
{ 41594, 10, -4 },
{ 85394, 10, -4 },
{ 109694, 10, -4 },
{ 101594, 10, -4 },
{ 24532, 10, -4 },
{ 809, 10, -3 },
{ 1372, 10, -4 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 52347, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
11,
12,
13,
15,
16,
18,
19,
20
},
aid2 {
18,
20,
12,
13,
15,
16,
17,
17,
19,
21,
21
}
}
}
}
}
},
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 { 333, 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 1
},
{
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 '00000371E07B20000400000000000000000000000001200000003C40
0000000000000001C000001E00080000000C04C19804320483000440A802B07300049208002420
001888012E0CD80C66B284B51B963928E4C81188A9879880000E00000000000000000000000000
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 "(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methyl-2-furyl)methani
mine;hydrochloride"
},
{
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 "(E)-1-(5-methyl-2-furanyl)-N-[4-(phenylmethyl)-1-piperazin
yl]methanimine;hydrochloride"
},
{
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 "(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfu
ran-2-yl)methanimine;hydrochloride"
},
{
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 "(E)-N-(4-benzylpiperazin-1-yl)-1-(5-methylfuran-2-yl)metha
nimine;hydrochloride"
},
{
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 "(E)-1-(5-methylfuran-2-yl)-N-[4-(phenylmethyl)piperazin-1-
yl]methanimine;hydrochloride"
},
{
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 "(E)-(4-benzylpiperazino)-[(5-methyl-2-furyl)methylene]amin
e;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H21N3O.ClH/c1-15-7-8-17(21-15)13-18-20-11-9-19
(10-12-20)14-16-5-3-2-4-6-16;/h2-8,13H,9-12,14H2,1H3;1H/b18-13+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SAFQKALFEHUANQ-PUBYZPQMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "319.1451400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H22ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "319.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(O1)C=NN2CCN(CC2)CC3=CC=CC=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 "CC1=CC=C(O1)/C=N/N2CCN(CC2)CC3=CC=CC=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 { 32, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "319.1451400"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}