PC-Compounds ::= {
{
id {
id cid 16051918
},
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,
86,
87,
88,
89
},
element {
cl,
cl,
o,
o,
o,
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,
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
},
charge {
{
aid 2,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
44,
45,
46,
46,
46,
47,
47,
47
},
aid2 {
89,
19,
33,
23,
46,
22,
72,
29,
38,
35,
85,
43,
47,
11,
12,
17,
18,
26,
30,
40,
13,
15,
48,
14,
49,
50,
16,
19,
16,
51,
52,
20,
53,
54,
21,
55,
56,
57,
58,
59,
60,
22,
24,
25,
23,
61,
23,
29,
62,
34,
63,
27,
28,
64,
31,
37,
36,
65,
66,
35,
32,
67,
68,
32,
39,
69,
70,
41,
42,
35,
71,
44,
45,
38,
73,
43,
43,
74,
75,
76,
77,
44,
78,
45,
79,
80,
81,
82,
83,
84,
86,
87,
88
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 13,
bottom 15,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 10,
top 28,
bottom 27,
below 64,
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,
86,
87,
88,
89
},
conformers {
{
x {
{ 100521, 10, -4 },
{ 103021, 10, -4 },
{ 41087, 10, -4 },
{ 21255, 10, -4 },
{ 21255, 10, -4 },
{ 5816, 10, -3 },
{ 73047, 10, -4 },
{ 60187, 10, -4 },
{ 64321, 10, -4 },
{ 15205, 10, -4 },
{ 55719, 10, -4 },
{ 64321, 10, -4 },
{ 47118, 10, -4 },
{ 55719, 10, -4 },
{ 53149, 10, -4 },
{ 47118, 10, -4 },
{ 74321, 10, -4 },
{ 69321, 10, -4 },
{ 38516, 10, -4 },
{ 58115, 10, -4 },
{ 38516, 10, -4 },
{ 29915, 10, -4 },
{ 29915, 10, -4 },
{ 53149, 10, -4 },
{ 68047, 10, -4 },
{ 22834, 10, -4 },
{ 32156, 10, -4 },
{ 21223, 10, -4 },
{ 58115, 10, -4 },
{ 16899, 10, -4 },
{ 3385, 10, -3 },
{ 26221, 10, -4 },
{ 36121, 10, -4 },
{ 73013, 10, -4 },
{ 68047, 10, -4 },
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{ 39785, 10, -4 },
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{ 43172, 10, -4 },
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{ 26189, 10, -4 },
{ 41087, 10, -4 },
{ 50801, 10, -4 },
{ 21223, 10, -4 },
{ 36121, 10, -4 },
{ 21255, 10, -4 },
{ 61892, 10, -4 },
{ 62528, 10, -4 },
{ 70427, 10, -4 },
{ 66441, 10, -4 },
{ 59705, 10, -4 },
{ 51734, 10, -4 },
{ 4778, 10, -3 },
{ 48765, 10, -4 },
{ 74321, 10, -4 },
{ 80521, 10, -4 },
{ 74321, 10, -4 },
{ 63952, 10, -4 },
{ 72421, 10, -4 },
{ 7469, 10, -3 },
{ 38516, 10, -4 },
{ 46949, 10, -4 },
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{ 14866, 10, -4 },
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{ 23104, 10, -4 },
{ 30958, 10, -4 },
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{ 15885, 10, -4 },
{ 38728, 10, -4 },
{ 44229, 10, -4 },
{ 7958, 10, -4 },
{ 0, 10, 0 },
{ 368, 10, -3 },
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{ 15023, 10, -4 },
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{ 79247, 10, -4 },
{ 55783, 10, -4 },
{ 62949, 10, -4 },
{ 68001, 10, -4 },
{ 110521, 10, -4 }
},
y {
{ 44755, 10, -4 },
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{ 73819, 10, -4 },
{ 103311, 10, -4 },
{ 83378, 10, -4 },
{ 37504, 10, -4 },
{ 39354, 10, -4 },
{ 15963, 10, -4 },
{ 88378, 10, -4 },
{ 23332, 10, -4 },
{ 83412, 10, -4 },
{ 98311, 10, -4 },
{ 88378, 10, -4 },
{ 103277, 10, -4 },
{ 73819, 10, -4 },
{ 98311, 10, -4 },
{ 88378, 10, -4 },
{ 79718, 10, -4 },
{ 83412, 10, -4 },
{ 65217, 10, -4 },
{ 103277, 10, -4 },
{ 88378, 10, -4 },
{ 98311, 10, -4 },
{ 56616, 10, -4 },
{ 65217, 10, -4 },
{ 29692, 10, -4 },
{ 26266, 10, -4 },
{ 39413, 10, -4 },
{ 48014, 10, -4 },
{ 13546, 10, -4 },
{ 16479, 10, -4 },
{ 10119, 10, -4 },
{ 65217, 10, -4 },
{ 56616, 10, -4 },
{ 48014, 10, -4 },
{ 48014, 10, -4 },
{ 32626, 10, -4 },
{ 29199, 10, -4 },
{ 13053, 10, -4 },
{ 26782, 10, -4 },
{ 65217, 10, -4 },
{ 56616, 10, -4 },
{ 19413, 10, -4 },
{ 56616, 10, -4 },
{ 48014, 10, -4 },
{ 113311, 10, -4 },
{ 6109, 10, -4 },
{ 78324, 10, -4 },
{ 97234, 10, -4 },
{ 104137, 10, -4 },
{ 108026, 10, -4 },
{ 108026, 10, -4 },
{ 76919, 10, -4 },
{ 69435, 10, -4 },
{ 82178, 10, -4 },
{ 88379, 10, -4 },
{ 94578, 10, -4 },
{ 76618, 10, -4 },
{ 74349, 10, -4 },
{ 82818, 10, -4 },
{ 109477, 10, -4 },
{ 56616, 10, -4 },
{ 70587, 10, -4 },
{ 32653, 10, -4 },
{ 43937, 10, -4 },
{ 36669, 10, -4 },
{ 13566, 10, -4 },
{ 7443, 10, -4 },
{ 476, 10, -3 },
{ 6119, 10, -4 },
{ 56616, 10, -4 },
{ 86478, 10, -4 },
{ 38735, 10, -4 },
{ 6944, 10, -4 },
{ 32602, 10, -4 },
{ 28922, 10, -4 },
{ 20963, 10, -4 },
{ 70587, 10, -4 },
{ 56616, 10, -4 },
{ 56616, 10, -4 },
{ 42645, 10, -4 },
{ 113311, 10, -4 },
{ 119511, 10, -4 },
{ 113311, 10, -4 },
{ 39354, 10, -4 },
{ 5052, 10, -4 },
{ 0, 10, 0 },
{ 7166, 10, -4 },
{ 44755, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
13,
16,
19,
20,
20,
21,
22,
24,
25,
26,
27,
27,
29,
31,
33,
33,
34,
36,
36,
37,
38,
39,
41,
42
},
aid2 {
48,
16,
19,
21,
22,
24,
25,
23,
23,
29,
34,
64,
31,
37,
35,
39,
41,
42,
35,
44,
45,
38,
43,
43,
44,
45
}
}
}
}
}
},
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 { 99, 10, 1 }
},
{
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 8
},
{
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 3
},
{
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 '00000371F07F38000600000000000000000000000000000000003C78
C1820000000000B15400001E00000800000C2CC198063206830006008002204200008208002020
000888000E8C880D272286B11B86782BE7C0158BB807B0F0FF0EA0000108001840004000021000
308000000000000000'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 "(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hyd
rochloride"
},
{
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 "(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hyd
rochloride"
},
{
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 "(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-
7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.
118,22.027,31.016,34]hexatriaconta-3(36),4,6(
35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hydrochloride"
},
{
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 "(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hyd
rochloride"
},
{
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 "(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hyd
rochloride"
},
{
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 "(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hyd
rochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-2
7(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)2
9(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40
,41);2*1H/t28-,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 "GXFZCDMWGMFGFL-KKXMJGKMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "680.2419925"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H42Cl2N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "681.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O
)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.Cl.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC
(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.Cl.[Cl-]"
},
{
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 { 806, 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 "680.2419925"
}
},
count {
heavy-atom 47,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}