PC-Compounds ::= {
{
id {
id cid 404406
},
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
},
element {
s,
f,
f,
f,
o,
o,
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,
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
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
5,
6,
7,
35,
35,
35,
35,
9,
13,
19,
12,
21,
32,
33,
34,
12,
13,
14,
15,
18,
16,
36,
37,
17,
38,
39,
17,
40,
41,
42,
43,
20,
23,
20,
22,
24,
44,
45,
46,
25,
47,
27,
48,
26,
49,
26,
50,
51,
28,
29,
30,
52,
31,
53,
32,
54,
32,
55,
56,
57,
58,
59,
60,
61
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 18,
ltop 13,
lbottom 20,
right 23,
rtop 27,
rbottom 48,
parity any,
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,
58,
59,
60,
61
},
conformers {
{
x {
{ 98857, 10, -4 },
{ 116178, 10, -4 },
{ 112518, 10, -4 },
{ 102518, 10, -4 },
{ 90197, 10, -4 },
{ 93857, 10, -4 },
{ 103857, 10, -4 },
{ 38674, 10, -4 },
{ 35577, 10, -4 },
{ 44065, 10, -4 },
{ 22556, 10, -4 },
{ 25636, 10, -4 },
{ 30583, 10, -4 },
{ 1246, 10, -3 },
{ 18834, 10, -4 },
{ 5479, 10, -4 },
{ 8688, 10, -4 },
{ 33674, 10, -4 },
{ 46764, 10, -4 },
{ 43674, 10, -4 },
{ 41441, 10, -4 },
{ 56918, 10, -4 },
{ 27796, 10, -4 },
{ 50523, 10, -4 },
{ 63947, 10, -4 },
{ 60728, 10, -4 },
{ 31863, 10, -4 },
{ 41808, 10, -4 },
{ 25985, 10, -4 },
{ 45876, 10, -4 },
{ 30053, 10, -4 },
{ 39998, 10, -4 },
{ 38187, 10, -4 },
{ 5401, 10, -3 },
{ 107518, 10, -4 },
{ 14852, 10, -4 },
{ 7234, 10, -4 },
{ 16576, 10, -4 },
{ 24136, 10, -4 },
{ 1683, 10, -4 },
{ 0, 10, 0 },
{ 2551, 10, -4 },
{ 8508, 10, -4 },
{ 36419, 10, -4 },
{ 45077, 10, -4 },
{ 46463, 10, -4 },
{ 58765, 10, -4 },
{ 2163, 10, -3 },
{ 48539, 10, -4 },
{ 70007, 10, -4 },
{ 64859, 10, -4 },
{ 45452, 10, -4 },
{ 19819, 10, -4 },
{ 52042, 10, -4 },
{ 26408, 10, -4 },
{ 43203, 10, -4 },
{ 34543, 10, -4 },
{ 33171, 10, -4 },
{ 54658, 10, -4 },
{ 60176, 10, -4 },
{ 53362, 10, -4 }
},
y {
{ 45572, 10, -4 },
{ 55572, 10, -4 },
{ 41912, 10, -4 },
{ 59233, 10, -4 },
{ 40572, 10, -4 },
{ 54233, 10, -4 },
{ 36912, 10, -4 },
{ 23018, 10, -4 },
{ 13572, 10, -4 },
{ 83039, 10, -4 },
{ 23032, 10, -4 },
{ 13581, 10, -4 },
{ 28896, 10, -4 },
{ 25332, 10, -4 },
{ 5774, 10, -4 },
{ 17685, 10, -4 },
{ 784, 10, -3 },
{ 38407, 10, -4 },
{ 28896, 10, -4 },
{ 38407, 10, -4 },
{ 5472, 10, -4 },
{ 26574, 10, -4 },
{ 46497, 10, -4 },
{ 46254, 10, -4 },
{ 34261, 10, -4 },
{ 44167, 10, -4 },
{ 55632, 10, -4 },
{ 56678, 10, -4 },
{ 63723, 10, -4 },
{ 65813, 10, -4 },
{ 72858, 10, -4 },
{ 73904, 10, -4 },
{ 91129, 10, -4 },
{ 84084, 10, -4 },
{ 50572, 10, -4 },
{ 31053, 10, -4 },
{ 28667, 10, -4 },
{ 0, 10, 0 },
{ 2561, 10, -4 },
{ 22587, 10, -4 },
{ 14784, 10, -4 },
{ 6956, 10, -4 },
{ 1643, 10, -4 },
{ 1836, 10, -4 },
{ 45, 10, -3 },
{ 9108, 10, -4 },
{ 20656, 10, -4 },
{ 45849, 10, -4 },
{ 52128, 10, -4 },
{ 32948, 10, -4 },
{ 48791, 10, -4 },
{ 51662, 10, -4 },
{ 63075, 10, -4 },
{ 66461, 10, -4 },
{ 77874, 10, -4 },
{ 94773, 10, -4 },
{ 96145, 10, -4 },
{ 87485, 10, -4 },
{ 77918, 10, -4 },
{ 84732, 10, -4 },
{ 9025, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
8,
9,
11,
11,
13,
18,
18,
19,
19,
20,
22,
24,
25,
27,
27,
28,
29,
30,
31
},
aid2 {
9,
13,
19,
12,
12,
13,
18,
20,
23,
20,
22,
24,
25,
26,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 707, 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 7
},
{
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 2
},
{
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 '00000371E07B3180400000000000000000000000000162C000003060
C000000016005801D000001D04080000000C08811E1432C093080002A203246244709204202182
0018D820386498082062C0D1D184A408608800C8C8071080C00E08000000000200001000000000
040000000000000000'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-[(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]
indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate"
},
{
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-[(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]
indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate"
},
{
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-[(6-methyl-7,8,9,10-tetrahydr
oindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate"
},
{
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-[(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]
indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate"
},
{
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-[(6-methyl-7,8,9,10-tetrahydroindolo[1,2-b]
indazol-6-ium-11-ylidene)methyl]aniline;tris(fluoranyl)methanesulfonate"
},
{
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-[(6-methyl-7,8,9,10-tetrahydroindol[1,2-b]inda
zol-6-ium-11-ylidene)methyl]phenyl]amine;triflate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H26N3.CHF3O3S/c1-25(2)18-14-12-17(13-15-18)16-
21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3;2-1(3,4)8(5,6)7/h4,7-8
,11-16H,5-6,9-10H2,1-3H3;(H,5,6,7)/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 "DOARKRWMRODJNP-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 "505.16469736"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H26F3N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "505.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=C2CCCCC2=C3N1C4=CC=CC=C4C3=CC5=CC=C(C=C5)N(C)C.C(F)
(F)(F)S(=O)(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=C2CCCCC2=C3N1C4=CC=CC=C4C3=CC5=CC=C(C=C5)N(C)C.C(F)
(F)(F)S(=O)(=O)[O-]"
},
{
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 { 776, 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 "505.16469736"
}
},
count {
heavy-atom 35,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}