PC-Compounds ::= {
{
id {
id cid 6437093
},
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
s,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
40,
40,
40
},
aid2 {
2,
3,
4,
34,
9,
13,
21,
10,
14,
22,
9,
11,
15,
16,
10,
12,
17,
18,
19,
20,
13,
23,
14,
24,
26,
27,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
25,
53,
25,
54,
32,
55,
56,
33,
57,
58,
28,
59,
29,
60,
61,
30,
62,
31,
63,
30,
64,
31,
65,
66,
67,
68,
69,
70,
71,
72,
73,
36,
37,
38,
39,
40,
38,
74,
39,
75,
76,
77,
78,
79,
80
},
order {
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 6,
lbottom 8,
right 20,
rtop 54,
rbottom 25,
parity opposite,
type planar
},
planar {
left 19,
ltop 9,
lbottom 53,
right 25,
rtop 20,
rbottom 61,
parity same,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 113005, 10, -4 },
{ 113005, 10, -4 },
{ 123005, 10, -4 },
{ 103005, 10, -4 },
{ 32152, 10, -4 },
{ 48937, 10, -4 },
{ 32152, 10, -4 },
{ 62875, 10, -4 },
{ 37988, 10, -4 },
{ 52988, 10, -4 },
{ 2269, 10, -3 },
{ 64967, 10, -4 },
{ 2269, 10, -3 },
{ 56307, 10, -4 },
{ 40252, 10, -4 },
{ 29078, 10, -4 },
{ 72653, 10, -4 },
{ 63904, 10, -4 },
{ 47988, 10, -4 },
{ 47988, 10, -4 },
{ 35259, 10, -4 },
{ 39152, 10, -4 },
{ 1403, 10, -3 },
{ 73628, 10, -4 },
{ 52988, 10, -4 },
{ 1403, 10, -3 },
{ 56307, 10, -4 },
{ 5369, 10, -4 },
{ 73628, 10, -4 },
{ 5369, 10, -4 },
{ 64967, 10, -4 },
{ 2858, 10, -3 },
{ 36045, 10, -4 },
{ 113005, 10, -4 },
{ 113005, 10, -4 },
{ 104344, 10, -4 },
{ 121665, 10, -4 },
{ 104344, 10, -4 },
{ 121665, 10, -4 },
{ 113005, 10, -4 },
{ 43888, 10, -4 },
{ 45275, 10, -4 },
{ 36617, 10, -4 },
{ 34978, 10, -4 },
{ 27173, 10, -4 },
{ 23178, 10, -4 },
{ 73953, 10, -4 },
{ 78716, 10, -4 },
{ 71354, 10, -4 },
{ 70071, 10, -4 },
{ 64541, 10, -4 },
{ 57736, 10, -4 },
{ 51088, 10, -4 },
{ 41788, 10, -4 },
{ 39084, 10, -4 },
{ 40728, 10, -4 },
{ 38946, 10, -4 },
{ 33014, 10, -4 },
{ 1403, 10, -3 },
{ 78997, 10, -4 },
{ 59188, 10, -4 },
{ 1403, 10, -3 },
{ 50938, 10, -4 },
{ 0, 10, 0 },
{ 78997, 10, -4 },
{ 0, 10, 0 },
{ 64967, 10, -4 },
{ 23966, 10, -4 },
{ 2444, 10, -3 },
{ 33195, 10, -4 },
{ 30152, 10, -4 },
{ 34119, 10, -4 },
{ 41939, 10, -4 },
{ 98975, 10, -4 },
{ 127034, 10, -4 },
{ 98975, 10, -4 },
{ 127034, 10, -4 },
{ 106805, 10, -4 },
{ 113005, 10, -4 },
{ 119205, 10, -4 }
},
y {
{ 61296, 10, -4 },
{ 71296, 10, -4 },
{ 61296, 10, -4 },
{ 61296, 10, -4 },
{ 54882, 10, -4 },
{ 27871, 10, -4 },
{ 70977, 10, -4 },
{ 35918, 10, -4 },
{ 6293, 10, -3 },
{ 36949, 10, -4 },
{ 6793, 10, -3 },
{ 262, 10, -2 },
{ 5793, 10, -3 },
{ 212, 10, -2 },
{ 76841, 10, -4 },
{ 80493, 10, -4 },
{ 38014, 10, -4 },
{ 45865, 10, -4 },
{ 6293, 10, -3 },
{ 45609, 10, -4 },
{ 45377, 10, -4 },
{ 25809, 10, -4 },
{ 7293, 10, -3 },
{ 212, 10, -2 },
{ 54269, 10, -4 },
{ 5293, 10, -3 },
{ 112, 10, -2 },
{ 6793, 10, -3 },
{ 112, 10, -2 },
{ 5793, 10, -3 },
{ 62, 10, -2 },
{ 37934, 10, -4 },
{ 16303, 10, -4 },
{ 51296, 10, -4 },
{ 31296, 10, -4 },
{ 46296, 10, -4 },
{ 46296, 10, -4 },
{ 36296, 10, -4 },
{ 36296, 10, -4 },
{ 21296, 10, -4 },
{ 71818, 10, -4 },
{ 80476, 10, -4 },
{ 81863, 10, -4 },
{ 82398, 10, -4 },
{ 86392, 10, -4 },
{ 78587, 10, -4 },
{ 31952, 10, -4 },
{ 39314, 10, -4 },
{ 44076, 10, -4 },
{ 45228, 10, -4 },
{ 52032, 10, -4 },
{ 46503, 10, -4 },
{ 68299, 10, -4 },
{ 45609, 10, -4 },
{ 40498, 10, -4 },
{ 48297, 10, -4 },
{ 32005, 10, -4 },
{ 26682, 10, -4 },
{ 7913, 10, -3 },
{ 243, 10, -2 },
{ 54269, 10, -4 },
{ 4673, 10, -3 },
{ 81, 10, -2 },
{ 7103, 10, -3 },
{ 81, 10, -2 },
{ 5483, 10, -3 },
{ 0, 10, 0 },
{ 42075, 10, -4 },
{ 33319, 10, -4 },
{ 33793, 10, -4 },
{ 1823, 10, -3 },
{ 1041, 10, -3 },
{ 14377, 10, -4 },
{ 49396, 10, -4 },
{ 49396, 10, -4 },
{ 33196, 10, -4 },
{ 33196, 10, -4 },
{ 21296, 10, -4 },
{ 15096, 10, -4 },
{ 21296, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
13,
14,
23,
24,
26,
27,
28,
29,
34,
34,
35,
35,
36,
37
},
aid2 {
13,
23,
14,
24,
26,
27,
28,
29,
30,
31,
30,
31,
36,
37,
38,
39,
38,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2007.06.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 843, 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 "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07F30004000000000000000000000000001620000003060
C0000000000058015000001C04000000000E08C1580432C183000002A00324624470C200402102
00088818386498082022C09191842008608000C8C8071080C00F90000000000200002000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-ethyl-2-[(Z,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-yliden
e)prop-1-enyl]-3,3-dimethyl-indol-1-ium;4-methylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyl-2-indol-1-iumy
l)prop-2-enylidene]-3,3-dimethylindole;4-methylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyli
ndol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;4-methylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-y
l)prop-2-enylidene]-3,3-dimethylindole;4-methylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2E)-1-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyl-indol-1-ium-2-
yl)prop-2-enylidene]-3,3-dimethyl-indole;4-methylbenzenesulfonate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-ethyl-2-[(Z,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-yliden
e)prop-1-enyl]-3,3-dimethyl-indol-1-ium;tosylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H33N2.C7H8O3S/c1-7-28-22-16-11-9-14-20(22)26(3
,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;1-6-2-4-7(5-3-6)11(
8,9)10/h9-19H,7-8H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LWRDWVPZCVNXCD-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.27596432"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H40N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.
CC1=CC=C(C=C1)S(=O)(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN\1C2=CC=CC=C2C(/C1=C\C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CC)(
C)C.CC1=CC=C(C=C1)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 "2021.05.07"
},
value fval { 718, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.27596432"
}
},
count {
heavy-atom 40,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}