PC-Compounds ::= {
{
id {
id cid 56642832
},
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 {
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,
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,
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,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
13,
52,
22,
27,
7,
8,
11,
6,
9,
10,
15,
9,
28,
29,
10,
30,
31,
32,
33,
34,
35,
12,
36,
37,
13,
14,
16,
17,
38,
19,
39,
18,
40,
18,
41,
42,
20,
43,
21,
44,
22,
23,
24,
25,
45,
26,
46,
26,
47,
48,
49,
50,
51
},
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,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 15,
rtop 39,
rbottom 19,
parity opposite,
type planar
},
planar {
left 19,
ltop 15,
lbottom 43,
right 20,
rtop 44,
rbottom 21,
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,
49,
50,
51,
52
},
conformers {
{
x {
{ 100632, 10, -4 },
{ 52331, 10, -4 },
{ 1403, 10, -3 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 4001, 10, -3 },
{ 109292, 10, -4 },
{ 100632, 10, -4 },
{ 109292, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 80757, 10, -4 },
{ 76772, 10, -4 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 51225, 10, -4 },
{ 5521, 10, -3 },
{ 79326, 10, -4 },
{ 87297, 10, -4 },
{ 86602, 10, -4 },
{ 34641, 10, -4 },
{ 114662, 10, -4 },
{ 100632, 10, -4 },
{ 114662, 10, -4 },
{ 4538, 10, -3 },
{ 25981, 10, -4 },
{ 4538, 10, -3 },
{ 1732, 10, -3 },
{ 4538, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 62331, 10, -4 }
},
y {
{ 262, 10, -2 },
{ 824, 10, -2 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 50123, 10, -4 },
{ 57026, 10, -4 },
{ 3145, 10, -3 },
{ 3145, 10, -3 },
{ 6095, 10, -3 },
{ 6095, 10, -3 },
{ 42277, 10, -4 },
{ 35374, 10, -4 },
{ 3145, 10, -3 },
{ 3145, 10, -3 },
{ 543, 10, -2 },
{ 543, 10, -2 },
{ 381, 10, -2 },
{ 624, 10, -2 },
{ 543, 10, -2 },
{ 381, 10, -2 },
{ 393, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 26569, 10, -4 },
{ 181, 10, -2 },
{ 15831, 10, -4 },
{ 824, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
14,
16,
17,
21,
21,
22,
23,
24,
25
},
aid2 {
13,
14,
16,
17,
18,
18,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 462, 10, 0 }
},
{
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 6
},
{
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
001888001E0E980C662285B31B94302864C81188A80790C0200E00000000000900000000000000
120000000000000000'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,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-me
thoxyphenyl)prop-2-en-1-imine;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,E)-N-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-3-(2-me
thoxyphenyl)-2-propen-1-imine;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,E)-N-[4-[(2-chlorophenyl)methyl]pi
perazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine;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,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-me
thoxyphenyl)prop-2-en-1-imine;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,E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-(2-me
thoxyphenyl)prop-2-en-1-imine;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]-[(E)-3-(2-methoxyphenyl
)prop-2-enylidene]amine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H24ClN3O.ClH/c1-26-21-11-5-3-7-18(21)9-6-12-23
-25-15-13-24(14-16-25)17-19-8-2-4-10-20(19)22;/h2-12H,13-17H2,1H3;1H/b9-6+,23-
12-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UQCQJIHLTKDYSH-DMGDOHPDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.1374678"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H25Cl2N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC=CC=C1C=CC=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=CC=C1/C=C/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 "405.1374678"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}