PC-Compounds ::= {
{
id {
id cid 17170
},
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
},
element {
cl,
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,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
43,
8,
18,
19,
9,
20,
21,
7,
42,
7,
10,
12,
7,
11,
13,
14,
16,
15,
17,
14,
22,
15,
23,
16,
24,
17,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
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
}
},
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
},
conformers {
{
x {
{ 827, 10, -2 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 3135, 10, -3 },
{ 28059, 10, -4 },
{ 3135, 10, -3 },
{ 0, 10, 0 },
{ 4538, 10, -3 },
{ 28059, 10, -4 },
{ 54871, 10, -4 },
{ 48671, 10, -4 },
{ 42471, 10, -4 },
{ 54231, 10, -4 },
{ 627, 10, -2 },
{ 60431, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1959, 10, -3 },
{ 28059, 10, -4 },
{ 2579, 10, -3 },
{ 5369, 10, -4 },
{ 927, 10, -2 }
},
y {
{ 40785, 10, -4 },
{ 70369, 10, -4 },
{ 10369, 10, -4 },
{ 55369, 10, -4 },
{ 55369, 10, -4 },
{ 40369, 10, -4 },
{ 50369, 10, -4 },
{ 65369, 10, -4 },
{ 20369, 10, -4 },
{ 65369, 10, -4 },
{ 35369, 10, -4 },
{ 50369, 10, -4 },
{ 35369, 10, -4 },
{ 70369, 10, -4 },
{ 25369, 10, -4 },
{ 55369, 10, -4 },
{ 25369, 10, -4 },
{ 80369, 10, -4 },
{ 65369, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 68469, 10, -4 },
{ 38469, 10, -4 },
{ 44169, 10, -4 },
{ 38469, 10, -4 },
{ 76569, 10, -4 },
{ 22269, 10, -4 },
{ 52269, 10, -4 },
{ 22269, 10, -4 },
{ 80369, 10, -4 },
{ 86569, 10, -4 },
{ 80369, 10, -4 },
{ 6, 10, 0 },
{ 62269, 10, -4 },
{ 70739, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 61569, 10, -4 },
{ 40785, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
8,
9,
9,
10,
11,
12,
13
},
aid2 {
10,
12,
11,
13,
14,
16,
15,
17,
14,
15,
16,
17
}
}
}
}
}
},
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 { 278, 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 2
},
{
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 '00000371E07B00000400000000000000000000000000000000003060
00000000000000014000001C00100000000C0881180432C083400000A003246240008200002102
000888002864980820A2C0919184200860800048C8071080C00E08000000000000001000000000
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 "4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethyl-ani
line;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 "4-[[4-(dimethylamino)phenyl]-iminomethyl]-N,N-dimethylanil
ine;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 "4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline;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 "4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylanil
ine;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 "4-[C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethyl-
aniline;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-[4-(dimethylamino)benzimidoyl]phenyl]-dimethyl-amine;hy
drochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7
-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KSCQDDRPFHTIRL-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 "303.1502254"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H22ClN3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "303.8"
},
{
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)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.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)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.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 { 303, 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 "303.1502254"
}
},
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
}
}
}