PC-Compounds ::= {
{
id {
id cid 16195997
},
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,
53,
54,
55,
56,
57
},
element {
cl,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
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
},
charge {
{
aid 1,
value -1
},
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
4,
7,
11,
26,
31,
32,
5,
9,
6,
10,
8,
14,
12,
15,
13,
16,
13,
33,
12,
34,
17,
18,
35,
36,
19,
37,
21,
38,
20,
39,
23,
40,
24,
41,
20,
42,
43,
22,
44,
27,
28,
25,
45,
25,
46,
47,
29,
30,
29,
48,
30,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 7,
lbottom 38,
right 21,
rtop 44,
rbottom 22,
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,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 55384, 10, -4 },
{ 75005, 10, -4 },
{ 14061, 10, -4 },
{ 83945, 10, -4 },
{ 83945, 10, -4 },
{ 92605, 10, -4 },
{ 65945, 10, -4 },
{ 101265, 10, -4 },
{ 92605, 10, -4 },
{ 75005, 10, -4 },
{ 75121, 10, -4 },
{ 65945, 10, -4 },
{ 101265, 10, -4 },
{ 92444, 10, -4 },
{ 57304, 10, -4 },
{ 110365, 10, -4 },
{ 83839, 10, -4 },
{ 66519, 10, -4 },
{ 101425, 10, -4 },
{ 110446, 10, -4 },
{ 48624, 10, -4 },
{ 39984, 10, -4 },
{ 83954, 10, -4 },
{ 66635, 10, -4 },
{ 75352, 10, -4 },
{ 22702, 10, -4 },
{ 40022, 10, -4 },
{ 31304, 10, -4 },
{ 31381, 10, -4 },
{ 22663, 10, -4 },
{ 5381, 10, -4 },
{ 14099, 10, -4 },
{ 92605, 10, -4 },
{ 75077, 10, -4 },
{ 60587, 10, -4 },
{ 106635, 10, -4 },
{ 8704, 10, -3 },
{ 57328, 10, -4 },
{ 115699, 10, -4 },
{ 89172, 10, -4 },
{ 61114, 10, -4 },
{ 101401, 10, -4 },
{ 115827, 10, -4 },
{ 486, 10, -2 },
{ 89359, 10, -4 },
{ 61302, 10, -4 },
{ 75424, 10, -4 },
{ 45403, 10, -4 },
{ 3128, 10, -3 },
{ 31405, 10, -4 },
{ 17282, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 7899, 10, -4 },
{ 14123, 10, -4 },
{ 20299, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 61495, 10, -4 },
{ 46433, 10, -4 },
{ 66842, 10, -4 },
{ 76842, 10, -4 },
{ 81842, 10, -4 },
{ 66633, 10, -4 },
{ 76842, 10, -4 },
{ 61842, 10, -4 },
{ 82188, 10, -4 },
{ 51496, 10, -4 },
{ 7705, 10, -3 },
{ 66842, 10, -4 },
{ 92257, 10, -4 },
{ 616, 10, -2 },
{ 8191, 10, -3 },
{ 46596, 10, -4 },
{ 46396, 10, -4 },
{ 97534, 10, -4 },
{ 92326, 10, -4 },
{ 66567, 10, -4 },
{ 61533, 10, -4 },
{ 36597, 10, -4 },
{ 36396, 10, -4 },
{ 31497, 10, -4 },
{ 51467, 10, -4 },
{ 51533, 10, -4 },
{ 665, 10, -2 },
{ 465, 10, -2 },
{ 61466, 10, -4 },
{ 514, 10, -2 },
{ 36433, 10, -4 },
{ 55642, 10, -4 },
{ 88388, 10, -4 },
{ 8017, 10, -3 },
{ 63742, 10, -4 },
{ 95294, 10, -4 },
{ 554, 10, -2 },
{ 78748, 10, -4 },
{ 49758, 10, -4 },
{ 49434, 10, -4 },
{ 103734, 10, -4 },
{ 95405, 10, -4 },
{ 72767, 10, -4 },
{ 33559, 10, -4 },
{ 33235, 10, -4 },
{ 25297, 10, -4 },
{ 48454, 10, -4 },
{ 727, 10, -2 },
{ 403, 10, -2 },
{ 64546, 10, -4 },
{ 56781, 10, -4 },
{ 54479, 10, -4 },
{ 46019, 10, -4 },
{ 36409, 10, -4 },
{ 30233, 10, -4 },
{ 36457, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
11,
14,
16,
17,
18,
19,
22,
22,
23,
24,
26,
26,
27,
28
},
aid2 {
4,
7,
5,
9,
6,
10,
8,
14,
12,
13,
16,
13,
12,
17,
18,
19,
20,
23,
24,
20,
27,
28,
25,
25,
29,
30,
29,
30
}
}
}
}
}
},
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 { 584, 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 2
},
{
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 0
},
{
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 '00000371E07B00000400000000000000000000000000000000003C60
C1820000000000F1F400001C00000000000C08811E0432C0F30C1000A003246244008280202102
200898203864980820E2C09191842008608000C8C8071080C00E88000240001200001000048000
240000000000000000'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,N-dimethyl-4-[(E)-2-(4-phenylbenzo[f]quinolin-4-ium-3-yl
)vinyl]aniline;chloride"
},
{
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,N-dimethyl-4-[(E)-2-(4-phenyl-3-benzo[f]quinolin-4-iumyl
)ethenyl]aniline;chloride"
},
{
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,N-dimethyl-4-[(E)-2-(4-phenylbenzo[
f]quinolin-4-ium-3-yl)ethenyl]aniline;chloride"
},
{
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,N-dimethyl-4-[(E)-2-(4-phenylbenzo[f]quinolin-4-ium-3-yl
)ethenyl]aniline;chloride"
},
{
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,N-dimethyl-4-[(E)-2-(4-phenylbenzo[f]quinolin-4-ium-3-yl
)ethenyl]aniline;chloride"
},
{
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 "dimethyl-[4-[(E)-2-(4-phenylbenzo[f]quinolin-4-ium-3-yl)vi
nyl]phenyl]amine;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H25N2.ClH/c1-30(2)24-16-12-22(13-17-24)14-18-2
6-19-20-28-27-11-7-6-8-23(27)15-21-29(28)31(26)25-9-4-3-5-10-25;/h3-21H,1-2H3;
1H/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DNBGXCVAILAKLK-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.1706265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H25ClN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.0"
},
{
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=CC2=[N+](C3=C(C=C2)C4=CC=CC=C4C=C3)C5=
CC=CC=C5.[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=C/C2=[N+](C3=C(C=C2)C4=CC=CC=C4C=C3)C
5=CC=CC=C5.[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 { 71, 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 "436.1706265"
}
},
count {
heavy-atom 32,
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
}
}
}