PC-Compounds ::= {
{
id {
id cid 71537
},
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
},
element {
i,
i,
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,
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,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 2,
value -1
},
{
aid 3,
value 1
},
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30
},
aid2 {
5,
16,
24,
25,
17,
26,
27,
28,
6,
10,
19,
8,
12,
31,
8,
9,
11,
32,
13,
33,
14,
15,
23,
11,
34,
35,
36,
37,
18,
38,
39,
22,
40,
41,
20,
22,
21,
42,
43,
18,
44,
45,
20,
21,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
29,
66,
67,
30,
68,
69,
70,
71,
72,
30,
73,
74,
75,
76
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 10,
bottom 6,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 12,
bottom 8,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 15,
bottom 14,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 21,
bottom 20,
below 46,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 25657, 10, -4 },
{ 0, 10, 0 },
{ 673, 10, -2 },
{ 66929, 10, -4 },
{ 6746, 10, -3 },
{ 76121, 10, -4 },
{ 6746, 10, -3 },
{ 76121, 10, -4 },
{ 673, 10, -2 },
{ 588, 10, -2 },
{ 588, 10, -2 },
{ 85221, 10, -4 },
{ 85221, 10, -4 },
{ 7628, 10, -3 },
{ 57781, 10, -4 },
{ 7628, 10, -3 },
{ 66968, 10, -4 },
{ 85301, 10, -4 },
{ 58063, 10, -4 },
{ 76364, 10, -4 },
{ 57613, 10, -4 },
{ 85301, 10, -4 },
{ 58678, 10, -4 },
{ 622, 10, -2 },
{ 57432, 10, -4 },
{ 76929, 10, -4 },
{ 63802, 10, -4 },
{ 5743, 10, -3 },
{ 79982, 10, -4 },
{ 7187, 10, -3 },
{ 83449, 10, -4 },
{ 74789, 10, -4 },
{ 83449, 10, -4 },
{ 52694, 10, -4 },
{ 5668, 10, -3 },
{ 5668, 10, -3 },
{ 52694, 10, -4 },
{ 91337, 10, -4 },
{ 87266, 10, -4 },
{ 87266, 10, -4 },
{ 91337, 10, -4 },
{ 51656, 10, -4 },
{ 5578, 10, -3 },
{ 72271, 10, -4 },
{ 80253, 10, -4 },
{ 59582, 10, -4 },
{ 87436, 10, -4 },
{ 91401, 10, -4 },
{ 55943, 10, -4 },
{ 52237, 10, -4 },
{ 60184, 10, -4 },
{ 82464, 10, -4 },
{ 78499, 10, -4 },
{ 55433, 10, -4 },
{ 51522, 10, -4 },
{ 90682, 10, -4 },
{ 55537, 10, -4 },
{ 53333, 10, -4 },
{ 6182, 10, -3 },
{ 56867, 10, -4 },
{ 59038, 10, -4 },
{ 67533, 10, -4 },
{ 56426, 10, -4 },
{ 51314, 10, -4 },
{ 58438, 10, -4 },
{ 76305, 10, -4 },
{ 82998, 10, -4 },
{ 60682, 10, -4 },
{ 58148, 10, -4 },
{ 55492, 10, -4 },
{ 51541, 10, -4 },
{ 59369, 10, -4 },
{ 85656, 10, -4 },
{ 83062, 10, -4 },
{ 76, 10, -1 },
{ 67703, 10, -4 }
},
y {
{ 50608, 10, -4 },
{ 50608, 10, -4 },
{ 13935, 10, -4 },
{ 86317, 10, -4 },
{ 2435, 10, -3 },
{ 2935, 10, -3 },
{ 4435, 10, -3 },
{ 3935, 10, -3 },
{ 54765, 10, -4 },
{ 2935, 10, -3 },
{ 3935, 10, -3 },
{ 24282, 10, -4 },
{ 44418, 10, -4 },
{ 60043, 10, -4 },
{ 59971, 10, -4 },
{ 8657, 10, -4 },
{ 76317, 10, -4 },
{ 13866, 10, -4 },
{ 2093, 10, -3 },
{ 70892, 10, -4 },
{ 7082, 10, -3 },
{ 54835, 10, -4 },
{ 49698, 10, -4 },
{ 5333, 10, -4 },
{ 12312, 10, -4 },
{ 86356, 10, -4 },
{ 95816, 10, -4 },
{ 8319, 10, -3 },
{ 95878, 10, -4 },
{ 101725, 10, -4 },
{ 33657, 10, -4 },
{ 48657, 10, -4 },
{ 35044, 10, -4 },
{ 30427, 10, -4 },
{ 23524, 10, -4 },
{ 45176, 10, -4 },
{ 38274, 10, -4 },
{ 23268, 10, -4 },
{ 30135, 10, -4 },
{ 38566, 10, -4 },
{ 45432, 10, -4 },
{ 60938, 10, -4 },
{ 54103, 10, -4 },
{ 3929, 10, -4 },
{ 3898, 10, -4 },
{ 80525, 10, -4 },
{ 8045, 10, -4 },
{ 14974, 10, -4 },
{ 26756, 10, -4 },
{ 1881, 10, -3 },
{ 15104, 10, -4 },
{ 69784, 10, -4 },
{ 76713, 10, -4 },
{ 76624, 10, -4 },
{ 69665, 10, -4 },
{ 57914, 10, -4 },
{ 55044, 10, -4 },
{ 46557, 10, -4 },
{ 44353, 10, -4 },
{ 8495, 10, -4 },
{ 0, 10, 0 },
{ 2171, 10, -4 },
{ 1843, 10, -3 },
{ 11307, 10, -4 },
{ 6195, 10, -4 },
{ 80187, 10, -4 },
{ 8509, 10, -3 },
{ 101173, 10, -4 },
{ 93272, 10, -4 },
{ 8908, 10, -3 },
{ 81252, 10, -4 },
{ 77301, 10, -4 },
{ 93378, 10, -4 },
{ 101259, 10, -4 },
{ 106348, 10, -4 },
{ 106316, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
5,
6,
7,
8,
9,
17
},
aid2 {
19,
31,
32,
33,
23,
46
}
}
}
}
}
},
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 { 657, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 1
},
{
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 '00000371F07B00000003000000000000000000000001600000003C60
81000000000000B00000001C00000000000FA8C100040200030000008002204200000000002000
000008000800080000020081000400000080008800031080C00F80000000000000009000048000
240000000000000000'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 "(4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-m
ethylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naph
tho[2,1-f]quinolin-1-ium;diiodide"
},
{
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 "(4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-m
ethyl-1-pyrrolidin-1-iumyl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naph
tho[2,1-f]quinolin-1-ium;diiodide"
},
{
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 "(4aS,4bR,8S,10a<
I>R,10bS,12aS)-1,1,10a,12a-tetra
methyl-8-(1-methylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10
b,11,12-dodecahydro-2H-naphtho[2,1-f]quinolin-1-ium;diiodide"
},
{
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 "(4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-m
ethylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naph
tho[2,1-f]quinolin-1-ium;diiodide"
},
{
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 "(4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-m
ethylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naph
tho[2,1-f]quinolin-1-ium;diiodide"
},
{
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 "(4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-m
ethylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naph
tho[2,1-f]quinolin-1-ium;diiodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H46N2.2HI/c1-25-14-12-21(28(5)17-6-7-18-28)19-
20(25)10-11-22-23(25)13-15-26(2)24(22)9-8-16-27(26,3)4;;/h10,21-24H,6-9,11-19H
2,1-5H3;2*1H/q+2;;/p-2/t21-,22+,23-,24-,25-,26-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GGAGIPMNQXAXNH-XDMKMBKMSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "640.17504"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H46I2N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "640.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC(CC1=CCC3C2CCC4(C3CCC[N+]4(C)C)C)[N+]5(CCCC5)C.[I-]
.[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC[N+]4
(C)C)C)[N+]5(CCCC5)C.[I-].[I-]"
},
{
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 { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "640.17504"
}
},
count {
heavy-atom 30,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}