PC-Compounds ::= {
{
id {
id cid 160227
},
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,
81,
82,
83,
84,
85
},
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,
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33
},
aid2 {
10,
24,
25,
26,
20,
29,
30,
31,
6,
10,
12,
21,
7,
14,
34,
8,
15,
35,
9,
13,
36,
11,
18,
23,
16,
37,
17,
19,
38,
13,
39,
40,
41,
42,
16,
43,
44,
17,
45,
46,
47,
48,
49,
50,
22,
51,
52,
20,
53,
54,
22,
55,
56,
57,
58,
59,
60,
61,
62,
63,
27,
64,
65,
28,
66,
67,
68,
69,
70,
28,
71,
72,
73,
74,
32,
75,
76,
33,
77,
78,
79,
80,
81,
33,
82,
83,
84,
85
},
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 14,
bottom 7,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 18,
bottom 11,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 16,
bottom 5,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 17,
bottom 19,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 22,
bottom 19,
below 55,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
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{ 71142, 10, -4 },
{ 108855, 10, -4 },
{ 42356, 10, -4 },
{ 96287, 10, -4 },
{ 96287, 10, -4 },
{ 87626, 10, -4 },
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{ 69866, 10, -4 },
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{ 60432, 10, -4 },
{ 51035, 10, -4 },
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{ 51119, 10, -4 },
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{ 32566, 10, -4 },
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{ 29544, 10, -4 },
{ 37482, 10, -4 },
{ 45604, 10, -4 }
},
y {
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{ 0, 10, 0 },
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{ 61249, 10, -4 },
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{ 68242, 10, -4 },
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{ 89059, 10, -4 },
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{ 11179, 10, -3 },
{ 109115, 10, -4 },
{ 102411, 10, -4 },
{ 50993, 10, -4 },
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{ 33563, 10, -4 },
{ 41811, 10, -4 },
{ 57921, 10, -4 },
{ 62724, 10, -4 },
{ 55389, 10, -4 },
{ 36196, 10, -4 },
{ 28994, 10, -4 },
{ 25423, 10, -4 },
{ 27117, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
5,
6,
7,
8,
9,
10,
11,
20
},
aid2 {
21,
34,
35,
36,
23,
37,
38,
55
}
}
}
}
}
},
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 { 689, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371F07B00000003000000000000000000000001E2C400003060
C0000000000060C00000001C00000000000F28C100040200030000000000000000000000000000
000000000800000000020080000400000000008000011080C00F80000000000000009000048000
200000200009000000'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 "1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methy
lpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-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 "2021.10.14"
},
value sval "1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methy
l-1-pyrrolidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]-1-methylpyrrolidin-1-ium;diiodide"
},
{
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 "1-[(3S,5S,8R,9S,10S,13<
I>S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl
)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]-1-methylpyrrolidin-1-ium;diiodide"
},
{
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 "1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methy
lpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]-1-methylpyrrolidin-1-ium;diiodide"
},
{
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 "1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methy
lpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium;diiodide"
},
{
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 "1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methy
lpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium;diiodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H52N2.2HI/c1-28-15-13-23(30(3)17-5-6-18-30)21-
22(28)9-10-24-25-11-12-27(31(4)19-7-8-20-31)29(25,2)16-14-26(24)28;;/h22-27H,5
-21H2,1-4H3;2*1H/q+2;;/p-2/t22-,23-,24-,25-,26-,27-,28-,29-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MFQJSNKMXLSFCD-UADHMQRGSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "682.22199"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H52I2N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "682.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC(CC1CCC3C2CCC4(C3CCC4[N+]5(CCCC5)C)C)[N+]6(CCCC6)C.
[I-].[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C
@@H]4[N+]5(CCCC5)C)C)[N+]6(CCCC6)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 "2021.10.14"
},
value fval { 0, 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 "682.22199"
}
},
count {
heavy-atom 33,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}