PC-Compounds ::= {
{
id {
id cid 39765
},
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,
90,
91,
92,
93,
94,
95,
96,
97
},
element {
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,
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,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
13,
34,
25,
38,
34,
38,
12,
26,
27,
28,
23,
32,
33,
8,
9,
14,
41,
13,
16,
21,
10,
18,
42,
11,
17,
43,
15,
20,
24,
13,
14,
44,
45,
46,
47,
19,
22,
48,
17,
49,
50,
51,
52,
19,
53,
54,
55,
56,
23,
57,
58,
59,
60,
61,
25,
62,
63,
25,
64,
65,
66,
67,
68,
29,
69,
70,
30,
71,
72,
73,
74,
75,
31,
76,
77,
31,
78,
79,
80,
81,
35,
82,
83,
36,
84,
85,
39,
37,
86,
87,
37,
88,
89,
90,
91,
40,
92,
93,
94,
95,
96,
97
},
order {
single,
single,
single,
single,
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,
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 7,
above 8,
top 14,
bottom 9,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 16,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 17,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 20,
bottom 15,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 14,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 8,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 19,
bottom 22,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 20,
bottom 25,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 22,
bottom 23,
below 68,
parity clockwise,
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,
90,
91,
92,
93,
94,
95,
96,
97
},
conformers {
{
x {
{ 103658, 10, -4 },
{ 37158, 10, -4 },
{ 87194, 10, -4 },
{ 45761, 10, -4 },
{ 116387, 10, -4 },
{ 37319, 10, -4 },
{ 91089, 10, -4 },
{ 91089, 10, -4 },
{ 82429, 10, -4 },
{ 73768, 10, -4 },
{ 64668, 10, -4 },
{ 106387, 10, -4 },
{ 100551, 10, -4 },
{ 100551, 10, -4 },
{ 64588, 10, -4 },
{ 82429, 10, -4 },
{ 73768, 10, -4 },
{ 82589, 10, -4 },
{ 73609, 10, -4 },
{ 554, 10, -2 },
{ 91089, 10, -4 },
{ 55234, 10, -4 },
{ 45921, 10, -4 },
{ 64746, 10, -4 },
{ 45838, 10, -4 },
{ 125047, 10, -4 },
{ 116387, 10, -4 },
{ 111387, 10, -4 },
{ 133708, 10, -4 },
{ 125047, 10, -4 },
{ 133708, 10, -4 },
{ 37435, 10, -4 },
{ 28602, 10, -4 },
{ 96979, 10, -4 },
{ 28833, 10, -4 },
{ 2, 10, 0 },
{ 20116, 10, -4 },
{ 3712, 10, -3 },
{ 100086, 10, -4 },
{ 2844, 10, -3 },
{ 91988, 10, -4 },
{ 89822, 10, -4 },
{ 8113, 10, -3 },
{ 110249, 10, -4 },
{ 106676, 10, -4 },
{ 98041, 10, -4 },
{ 105925, 10, -4 },
{ 64621, 10, -4 },
{ 86414, 10, -4 },
{ 78443, 10, -4 },
{ 71648, 10, -4 },
{ 67663, 10, -4 },
{ 8477, 10, -3 },
{ 88681, 10, -4 },
{ 69636, 10, -4 },
{ 77619, 10, -4 },
{ 59482, 10, -4 },
{ 51501, 10, -4 },
{ 97289, 10, -4 },
{ 91089, 10, -4 },
{ 84889, 10, -4 },
{ 51261, 10, -4 },
{ 59243, 10, -4 },
{ 40522, 10, -4 },
{ 70945, 10, -4 },
{ 64793, 10, -4 },
{ 58546, 10, -4 },
{ 45826, 10, -4 },
{ 121062, 10, -4 },
{ 129033, 10, -4 },
{ 114267, 10, -4 },
{ 110281, 10, -4 },
{ 106018, 10, -4 },
{ 108287, 10, -4 },
{ 116757, 10, -4 },
{ 135828, 10, -4 },
{ 139814, 10, -4 },
{ 129033, 10, -4 },
{ 121062, 10, -4 },
{ 139814, 10, -4 },
{ 135828, 10, -4 },
{ 43528, 10, -4 },
{ 39623, 10, -4 },
{ 24562, 10, -4 },
{ 32532, 10, -4 },
{ 32873, 10, -4 },
{ 24903, 10, -4 },
{ 13907, 10, -4 },
{ 17812, 10, -4 },
{ 18063, 10, -4 },
{ 13998, 10, -4 },
{ 105979, 10, -4 },
{ 102012, 10, -4 },
{ 94193, 10, -4 },
{ 25361, 10, -4 },
{ 23059, 10, -4 },
{ 31519, 10, -4 }
},
y {
{ 2058, 10, -3 },
{ -22495, 10, -4 },
{ 25961, 10, -4 },
{ -37529, 10, -4 },
{ 3028, 10, -4 },
{ -1579, 10, -4 },
{ -1972, 10, -4 },
{ 8028, 10, -4 },
{ -6972, 10, -4 },
{ -1972, 10, -4 },
{ -7041, 10, -4 },
{ 3028, 10, -4 },
{ 11075, 10, -4 },
{ -5019, 10, -4 },
{ -17456, 10, -4 },
{ 13028, 10, -4 },
{ 8028, 10, -4 },
{ -17387, 10, -4 },
{ -22665, 10, -4 },
{ -14, 10, -2 },
{ 18028, 10, -4 },
{ -22954, 10, -4 },
{ -6679, 10, -4 },
{ 2959, 10, -4 },
{ -17529, 10, -4 },
{ -1972, 10, -4 },
{ 13028, 10, -4 },
{ -5632, 10, -4 },
{ 3028, 10, -4 },
{ 18028, 10, -4 },
{ 13028, 10, -4 },
{ 842, 10, -3 },
{ -6479, 10, -4 },
{ 28024, 10, -4 },
{ 1352, 10, -3 },
{ -1379, 10, -4 },
{ 862, 10, -3 },
{ -32495, 10, -4 },
{ 37529, 10, -4 },
{ -37462, 10, -4 },
{ -10424, 10, -4 },
{ -11165, 10, -4 },
{ 2278, 10, -4 },
{ 106, 10, -2 },
{ 12037, 10, -4 },
{ -10688, 10, -4 },
{ -8112, 10, -4 },
{ -25956, 10, -4 },
{ 17777, 10, -4 },
{ 17777, 10, -4 },
{ 13854, 10, -4 },
{ 6951, 10, -4 },
{ -23191, 10, -4 },
{ -16232, 10, -4 },
{ -27424, 10, -4 },
{ -27394, 10, -4 },
{ 3267, 10, -4 },
{ 3421, 10, -4 },
{ 18028, 10, -4 },
{ 24228, 10, -4 },
{ 18028, 10, -4 },
{ -27714, 10, -4 },
{ -27683, 10, -4 },
{ -9727, 10, -4 },
{ 2911, 10, -4 },
{ 9159, 10, -4 },
{ 3007, 10, -4 },
{ -23729, 10, -4 },
{ -6722, 10, -4 },
{ -6722, 10, -4 },
{ 18854, 10, -4 },
{ 11951, 10, -4 },
{ -2532, 10, -4 },
{ -11002, 10, -4 },
{ -8732, 10, -4 },
{ -2798, 10, -4 },
{ 4105, 10, -4 },
{ 22777, 10, -4 },
{ 22777, 10, -4 },
{ 11951, 10, -4 },
{ 18854, 10, -4 },
{ 7273, 10, -4 },
{ 14221, 10, -4 },
{ -11182, 10, -4 },
{ -11274, 10, -4 },
{ 18223, 10, -4 },
{ 18315, 10, -4 },
{ -232, 10, -4 },
{ -718, 10, -3 },
{ 1447, 10, -3 },
{ 7614, 10, -4 },
{ 35603, 10, -4 },
{ 43422, 10, -4 },
{ 39455, 10, -4 },
{ -32081, 10, -4 },
{ -40541, 10, -4 },
{ -42843, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
15,
23,
25
},
aid2 {
41,
21,
42,
43,
24,
44,
1,
48,
6,
2
}
}
}
}
}
},
charge 1,
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 { 958, 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 5
},
{
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 6
},
{
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 '00000371F07F38000000000000000000000000000001800000003C78
C1020000000060C00000001E00000000000F3CE180060208030004000800009008000000000000
0000000008000002000200800007000004000090000190D0F20F8000000000000000D000068000
202000A0000C080000'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 "[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dim
ethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,
14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate"
},
{
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 "acetic acid
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methy
l-1-piperidin-1-iumyl)-2-(1-piperidinyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tet
radecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester"
},
{
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 "[(2S,3S,5S,8R,9S,10S
,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-
16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15
,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate"
},
{
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 "[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-d
imethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,
12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate"
},
{
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 "[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-d
imethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,
12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate"
},
{
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 "acetic acid
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-10,13-dimethyl-16-(1-methylp
iperidin-1-ium-1-yl)-2-piperidino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecah
ydro-1H-cyclopenta[a]phenanthren-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25
,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-
10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BGSZAXLLHYERSY-XQIGCQGXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 65, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "557.43183330"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H57N2O4+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "557.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+
]6(CCCCC6)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC
4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C"
},
{
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 { 558, 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 "557.43183330"
}
},
count {
heavy-atom 40,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}