PC-Compounds ::= {
{
id {
id cid 56642915
},
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
},
element {
cl,
cl,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
25
},
aid2 {
13,
48,
24,
25,
7,
8,
11,
6,
9,
10,
15,
9,
26,
27,
10,
28,
29,
30,
31,
32,
33,
12,
34,
35,
13,
14,
16,
17,
36,
19,
37,
18,
38,
18,
39,
40,
20,
21,
22,
41,
23,
42,
24,
43,
24,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 15,
rtop 37,
rbottom 19,
parity opposite,
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,
45,
46,
47,
48
},
conformers {
{
x {
{ 1403, 10, -3 },
{ 3934, 10, -3 },
{ 74651, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 83312, 10, -4 },
{ 42131, 10, -4 },
{ 46116, 10, -4 },
{ 16584, 10, -4 },
{ 20569, 10, -4 },
{ 46116, 10, -4 },
{ 42131, 10, -4 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 28059, 10, -4 },
{ 4001, 10, -3 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 57331, 10, -4 },
{ 43301, 10, -4 },
{ 7136, 10, -3 },
{ 57331, 10, -4 },
{ 86412, 10, -4 },
{ 88681, 10, -4 },
{ 80212, 10, -4 },
{ 4934, 10, -3 }
},
y {
{ 362, 10, -2 },
{ 974, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 562, 10, -2 },
{ 662, 10, -2 },
{ 412, 10, -2 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 712, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 112, 10, -2 },
{ 662, 10, -2 },
{ 712, 10, -2 },
{ 562, 10, -2 },
{ 662, 10, -2 },
{ 512, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 35374, 10, -4 },
{ 42277, 10, -4 },
{ 42277, 10, -4 },
{ 35374, 10, -4 },
{ 50123, 10, -4 },
{ 57026, 10, -4 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 20374, 10, -4 },
{ 27277, 10, -4 },
{ 81, 10, -2 },
{ 774, 10, -2 },
{ 243, 10, -2 },
{ 0, 10, 0 },
{ 81, 10, -2 },
{ 774, 10, -2 },
{ 531, 10, -2 },
{ 693, 10, -2 },
{ 45, 10, -1 },
{ 50831, 10, -4 },
{ 593, 10, -2 },
{ 61569, 10, -4 },
{ 974, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
14,
16,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
13,
14,
16,
17,
18,
18,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 39, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B20000600000000000000000000000000000000003C60
80000000000000014000001E02080000000C06C19826320683000400A002306300009208002025
001888002E0E980C66A285B31B94302864C81188A80790C0000E20000000000100004000000000
020000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-meth
oxyphenyl)methanimine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-N-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-1-(4-meth
oxyphenyl)methanimine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1
-yl]-1-(4-methoxyphenyl)methanimine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-meth
oxyphenyl)methanimine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-meth
oxyphenyl)methanimine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-[4-(2-chlorobenzyl)piperazino]-p-anisylidene-amine;hyd
rochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H22ClN3O.ClH/c1-24-18-8-6-16(7-9-18)14-21-23-1
2-10-22(11-13-23)15-17-4-2-3-5-19(17)20;/h2-9,14H,10-13,15H2,1H3;1H/b21-14-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OJHUOZJHEYVTGB-UXTSPRGOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.1218178"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H23Cl2N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=C(C=C1)C=NN2CCN(CC2)CC3=CC=CC=C3Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=C(C=C1)/C=N\N2CCN(CC2)CC3=CC=CC=C3Cl.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 281, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "379.1218178"
}
},
count {
heavy-atom 25,
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
}
}
}