PC-Compounds ::= {
{
id {
id cid 66572097
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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20,
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27,
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33,
34,
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36,
37,
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40,
41,
42,
43,
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45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
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60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
element {
br,
br,
br,
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,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
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h,
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h,
h,
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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
},
{
aid 3,
value -1
},
{
aid 4,
value 1
},
{
aid 6,
value 1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
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26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
42
},
aid2 {
10,
14,
16,
11,
15,
17,
24,
33,
34,
35,
25,
36,
37,
38,
10,
12,
20,
21,
11,
13,
22,
23,
26,
27,
14,
28,
15,
29,
31,
32,
18,
43,
44,
19,
45,
46,
24,
47,
48,
25,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
30,
67,
30,
68,
39,
69,
40,
70,
71,
41,
72,
42,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
41,
92,
42,
93,
94,
95
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 5,
lbottom 9,
right 27,
rtop 68,
rbottom 30,
parity opposite,
type planar
},
planar {
left 26,
ltop 10,
lbottom 67,
right 30,
rtop 71,
rbottom 27,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
conformers {
{
x {
{ 6083, 10, -3 },
{ 6083, 10, -3 },
{ 6083, 10, -3 },
{ 32152, 10, -4 },
{ 77875, 10, -4 },
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{ 110802, 10, -4 },
{ 32152, 10, -4 },
{ 63937, 10, -4 },
{ 37988, 10, -4 },
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{ 0, 10, 0 },
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{ 0, 10, 0 },
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},
y {
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{ 0, 10, 0 },
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{ 115155, 10, -4 },
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{ 110532, 10, -4 },
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{ 121085, 10, -4 },
{ 83015, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
15,
28,
29,
31,
32,
39,
40
},
aid2 {
14,
28,
15,
29,
31,
32,
39,
40,
41,
42,
41,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 865, 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 10
},
{
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 '00000371F07F80000018000000000000000000000001620000003060
00000000000058014000001C00000000000E08C1180432C083000000A003246244008200002102
00088800386498082022C0D191842008608000C8C8071080C00F80000000000200000000000000
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 "3-[2-[(E,3E)-3-[3,3-dimethyl-1-[3-(trimethylammonio)propyl
]indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-indol-1-ium-1-yl]propyl-trimethyl
-ammonium;tribromide"
},
{
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 "3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylammonio)prop
yl]-2-indol-1-iumyl]prop-2-enylidene]-3,3-dimethyl-1-indolyl]propyl-trimethyla
mmonium;tribromide"
},
{
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 "3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimeth
ylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]p
ropyl-trimethylazanium;tribromide"
},
{
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 "3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)pr
opyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethy
lazanium;tribromide"
},
{
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 "3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)pr
opyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propyl-trimeth
yl-azanium;tribromide"
},
{
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 "3-[2-[(E,3E)-3-[3,3-dimethyl-1-[3-(trimethylammonio)propyl
]indolin-2-ylidene]prop-1-enyl]-3,3-dimethyl-indol-1-ium-1-yl]propyl-trimethyl
-ammonium;tribromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H53N4.3BrH/c1-34(2)28-18-11-13-20-30(28)36(24-
16-26-38(5,6)7)32(34)22-15-23-33-35(3,4)29-19-12-14-21-31(29)37(33)25-17-27-39
(8,9)10;;;/h11-15,18-23H,16-17,24-27H2,1-10H3;3*1H/q+3;;;/p-3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KHZABSRPYAULPU-UHFFFAOYSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "768.17999"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H53Br3N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "769.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3CCC[N+](C)(C)
C)(C)C)CCC[N+](C)(C)C)C.[Br-].[Br-].[Br-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3CCC[N+](C
)(C)C)(C)C)CCC[N+](C)(C)C)C.[Br-].[Br-].[Br-]"
},
{
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 { 62, 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 "766.18204"
}
},
count {
heavy-atom 42,
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 4,
tautomers -1
}
}
}