PC-Compounds ::= {
{
id {
id cid 76123
},
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
cl,
n,
n,
n,
n,
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,
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,
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,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
8,
10,
14,
9,
17,
18,
11,
13,
6,
21,
30,
31,
36,
37,
11,
12,
12,
15,
13,
19,
16,
38,
20,
22,
23,
16,
39,
40,
24,
41,
42,
25,
43,
44,
21,
45,
26,
46,
26,
27,
47,
28,
48,
49,
50,
51,
52,
53,
54,
55,
29,
56,
29,
57,
58,
32,
33,
34,
35,
34,
59,
35,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 72766, 10, -4 },
{ 92605, 10, -4 },
{ 127906, 10, -4 },
{ 92605, 10, -4 },
{ 57304, 10, -4 },
{ 48624, 10, -4 },
{ 14061, 10, -4 },
{ 101265, 10, -4 },
{ 119265, 10, -4 },
{ 83945, 10, -4 },
{ 101265, 10, -4 },
{ 110205, 10, -4 },
{ 83945, 10, -4 },
{ 92605, 10, -4 },
{ 119265, 10, -4 },
{ 110205, 10, -4 },
{ 136586, 10, -4 },
{ 127868, 10, -4 },
{ 75005, 10, -4 },
{ 75005, 10, -4 },
{ 65945, 10, -4 },
{ 83945, 10, -4 },
{ 101265, 10, -4 },
{ 145227, 10, -4 },
{ 136509, 10, -4 },
{ 65945, 10, -4 },
{ 83945, 10, -4 },
{ 101265, 10, -4 },
{ 92605, 10, -4 },
{ 39984, 10, -4 },
{ 22702, 10, -4 },
{ 31304, 10, -4 },
{ 40022, 10, -4 },
{ 22663, 10, -4 },
{ 31381, 10, -4 },
{ 5381, 10, -4 },
{ 14099, 10, -4 },
{ 110133, 10, -4 },
{ 124623, 10, -4 },
{ 110133, 10, -4 },
{ 132619, 10, -4 },
{ 140589, 10, -4 },
{ 125725, 10, -4 },
{ 121766, 10, -4 },
{ 75077, 10, -4 },
{ 75077, 10, -4 },
{ 78576, 10, -4 },
{ 106635, 10, -4 },
{ 148347, 10, -4 },
{ 150584, 10, -4 },
{ 142106, 10, -4 },
{ 139629, 10, -4 },
{ 141866, 10, -4 },
{ 133388, 10, -4 },
{ 60587, 10, -4 },
{ 78576, 10, -4 },
{ 106635, 10, -4 },
{ 92605, 10, -4 },
{ 3128, 10, -3 },
{ 45403, 10, -4 },
{ 17282, 10, -4 },
{ 31405, 10, -4 },
{ 2302, 10, -4 },
{ 0, 10, 0 },
{ 8461, 10, -4 },
{ 20299, 10, -4 },
{ 14123, 10, -4 },
{ 7899, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 51806, 10, -4 },
{ 52048, 10, -4 },
{ 31806, 10, -4 },
{ 52048, 10, -4 },
{ 47081, 10, -4 },
{ 67215, 10, -4 },
{ 46806, 10, -4 },
{ 47014, 10, -4 },
{ 46806, 10, -4 },
{ 36806, 10, -4 },
{ 52153, 10, -4 },
{ 36806, 10, -4 },
{ 61806, 10, -4 },
{ 36598, 10, -4 },
{ 3146, 10, -3 },
{ 47081, 10, -4 },
{ 62048, 10, -4 },
{ 52153, 10, -4 },
{ 3146, 10, -3 },
{ 47014, 10, -4 },
{ 66806, 10, -4 },
{ 66806, 10, -4 },
{ 52115, 10, -4 },
{ 67081, 10, -4 },
{ 36598, 10, -4 },
{ 76806, 10, -4 },
{ 76806, 10, -4 },
{ 81806, 10, -4 },
{ 52115, 10, -4 },
{ 62181, 10, -4 },
{ 47148, 10, -4 },
{ 62115, 10, -4 },
{ 52181, 10, -4 },
{ 67148, 10, -4 },
{ 62248, 10, -4 },
{ 77215, 10, -4 },
{ 58353, 10, -4 },
{ 33478, 10, -4 },
{ 2526, 10, -3 },
{ 42316, 10, -4 },
{ 42347, 10, -4 },
{ 67866, 10, -4 },
{ 60948, 10, -4 },
{ 58353, 10, -4 },
{ 2526, 10, -3 },
{ 63706, 10, -4 },
{ 63706, 10, -4 },
{ 46757, 10, -4 },
{ 55235, 10, -4 },
{ 57472, 10, -4 },
{ 61724, 10, -4 },
{ 70202, 10, -4 },
{ 72438, 10, -4 },
{ 33478, 10, -4 },
{ 79906, 10, -4 },
{ 79906, 10, -4 },
{ 88006, 10, -4 },
{ 40948, 10, -4 },
{ 65194, 10, -4 },
{ 49102, 10, -4 },
{ 73348, 10, -4 },
{ 67629, 10, -4 },
{ 59169, 10, -4 },
{ 56867, 10, -4 },
{ 77191, 10, -4 },
{ 83415, 10, -4 },
{ 77238, 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,
8,
8,
9,
9,
10,
10,
11,
13,
14,
14,
15,
19,
20,
21,
22,
23,
27,
28,
30,
30,
31,
31,
32,
33
},
aid2 {
8,
10,
11,
13,
11,
12,
12,
15,
13,
19,
16,
20,
22,
23,
16,
21,
26,
26,
27,
28,
29,
29,
32,
33,
34,
35,
34,
35
}
}
}
}
}
},
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 { 694, 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 6
},
{
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 7
},
{
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 '00000371E07B80000400000000000000000000000000000000003C60
C1820000000000B1FC00001C00080000000808C1160432C0B30C1000A201246244008280242112
200898203874980860E2C0D1D1942408608000C8C8071000000000008000040000200001000008
000040000000000000'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 "8-[4-(dimethylamino)phenyl]azo-N,N-diethyl-10-phenyl-phena
zin-10-ium-2-amine;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 "8-[4-(dimethylamino)phenyl]azo-N,N-diethyl-10-phenyl-2-phe
nazin-10-iumamine;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 "8-[[4-(dimethylamino)phenyl]diazenyl]-N,N-di
ethyl-10-phenylphenazin-10-ium-2-amine;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 "8-[[4-(dimethylamino)phenyl]diazenyl]-N,N-diethyl-10-pheny
lphenazin-10-ium-2-amine;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 "8-[[4-(dimethylamino)phenyl]diazenyl]-N,N-diethyl-10-pheny
l-phenazin-10-ium-2-amine;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 "[4-[8-(diethylamino)-10-phenyl-phenazin-10-ium-2-yl]azophe
nyl]-dimethyl-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/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(
25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4
;/h7-21H,5-6H2,1-4H3;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 "XXACTDWGHQXLGW-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 "510.2298727"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H31ClN6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "511.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N=NC4=CC=C(C=C4)N(C)C)N=C
2C=C1)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 "CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N=NC4=CC=C(C=C4)N(C)C)N=C
2C=C1)C5=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 { 48, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "510.2298727"
}
},
count {
heavy-atom 37,
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
}
}
}