PC-Compounds ::= {
{
id {
id cid 80311
},
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
},
element {
cl,
cl,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21
},
aid2 {
19,
42,
6,
8,
9,
7,
11,
12,
9,
20,
7,
22,
23,
24,
25,
10,
26,
27,
15,
13,
14,
28,
29,
30,
31,
32,
33,
16,
34,
17,
35,
18,
36,
19,
37,
19,
38,
21,
39,
21,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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,
42
},
conformers {
{
x {
{ 4403, 10, -3 },
{ 0, 10, 0 },
{ 5269, 10, -3 },
{ 78671, 10, -4 },
{ 4403, 10, -3 },
{ 6135, 10, -3 },
{ 7001, 10, -3 },
{ 4403, 10, -3 },
{ 5269, 10, -3 },
{ 4403, 10, -3 },
{ 87331, 10, -4 },
{ 78671, 10, -4 },
{ 35369, 10, -4 },
{ 5269, 10, -3 },
{ 6135, 10, -3 },
{ 35369, 10, -4 },
{ 5269, 10, -3 },
{ 6135, 10, -3 },
{ 4403, 10, -3 },
{ 4403, 10, -3 },
{ 5269, 10, -3 },
{ 57365, 10, -4 },
{ 65335, 10, -4 },
{ 73996, 10, -4 },
{ 66025, 10, -4 },
{ 41909, 10, -4 },
{ 37924, 10, -4 },
{ 90431, 10, -4 },
{ 927, 10, -2 },
{ 84231, 10, -4 },
{ 72471, 10, -4 },
{ 78671, 10, -4 },
{ 84871, 10, -4 },
{ 3, 10, 0 },
{ 58059, 10, -4 },
{ 6672, 10, -3 },
{ 3, 10, 0 },
{ 58059, 10, -4 },
{ 6672, 10, -3 },
{ 3866, 10, -3 },
{ 5269, 10, -3 },
{ 1, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 381, 10, -2 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 6, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 6, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 7, 10, 0 },
{ 1, 10, 0 },
{ 7, 10, 0 },
{ 75, 10, -1 },
{ 3525, 10, -3 },
{ 3525, 10, -3 },
{ 4975, 10, -3 },
{ 4975, 10, -3 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 569, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 731, 10, -2 },
{ 731, 10, -2 },
{ 812, 10, -2 },
{ 381, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
10,
10,
13,
14,
15,
16,
17,
18,
20
},
aid2 {
9,
20,
15,
13,
14,
16,
17,
18,
19,
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 { 264, 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 3
},
{
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 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 '00000371E07B00000600000000000000000000000000000000003C40
0000000000000001C000001C02000000000C02C11A243FB093081000A002326764008280293107
2009D8203866988860E2C19B91942008688002C8C8271080000E04000000000000000800000000
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'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N
'-(2-pyridyl)ethane-1,2-diamine;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 "N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N
'-(2-pyridinyl)ethane-1,2-diamine;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 "N'-[(4-chlorophenyl)methyl]-N,N-
dimethyl-N'-pyridin-2-ylethane-1,2-diamine;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 "N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N
'-pyridin-2-ylethane-1,2-diamine;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 "N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N
'-pyridin-2-yl-ethane-1,2-diamine;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 "(4-chlorobenzyl)-[2-(dimethylamino)ethyl]-(2-pyridyl)amine
;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/C16H20ClN3.ClH/c1-19(2)11-12-20(16-5-3-4-10-18-16
)13-14-6-8-15(17)9-7-14;/h3-10H,11-13H2,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VEYWWAGBHABATA-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.1112531"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H21Cl2N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "326.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2.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 { 194, 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 "325.1112531"
}
},
count {
heavy-atom 21,
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 2,
tautomers 1
}
}
}