PC-Compounds ::= {
{
id {
id cid 5311398
},
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,
98,
99,
100,
101,
102,
103,
104,
105
},
element {
br,
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,
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 6,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
42,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
14,
35,
26,
41,
35,
41,
13,
27,
28,
29,
24,
33,
34,
9,
10,
15,
45,
14,
17,
22,
11,
19,
46,
12,
18,
47,
16,
21,
25,
14,
15,
48,
49,
50,
51,
20,
23,
52,
18,
53,
54,
55,
56,
20,
57,
58,
59,
60,
24,
61,
62,
63,
64,
65,
26,
66,
67,
26,
68,
69,
70,
71,
72,
30,
73,
74,
31,
75,
76,
36,
77,
78,
32,
79,
80,
32,
81,
82,
83,
84,
37,
85,
86,
38,
87,
88,
40,
42,
89,
39,
90,
91,
39,
92,
93,
94,
95,
43,
96,
97,
44,
98,
99,
100,
101,
102,
103,
104,
105
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 15,
bottom 10,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 17,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 19,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 18,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 21,
bottom 16,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 15,
bottom 14,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 9,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 20,
bottom 23,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 7,
top 21,
bottom 26,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 23,
bottom 24,
below 72,
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,
98,
99,
100,
101,
102,
103,
104,
105
},
conformers {
{
x {
{ 60422, 10, -4 },
{ 89751, 10, -4 },
{ 23251, 10, -4 },
{ 73287, 10, -4 },
{ 31853, 10, -4 },
{ 10248, 10, -3 },
{ 23412, 10, -4 },
{ 77182, 10, -4 },
{ 77182, 10, -4 },
{ 68522, 10, -4 },
{ 59861, 10, -4 },
{ 50761, 10, -4 },
{ 9248, 10, -3 },
{ 86644, 10, -4 },
{ 86644, 10, -4 },
{ 50681, 10, -4 },
{ 68522, 10, -4 },
{ 59861, 10, -4 },
{ 68682, 10, -4 },
{ 59702, 10, -4 },
{ 41493, 10, -4 },
{ 77182, 10, -4 },
{ 41327, 10, -4 },
{ 32014, 10, -4 },
{ 50838, 10, -4 },
{ 3193, 10, -3 },
{ 11114, 10, -3 },
{ 10248, 10, -3 },
{ 9748, 10, -3 },
{ 119801, 10, -4 },
{ 11114, 10, -3 },
{ 119801, 10, -4 },
{ 23528, 10, -4 },
{ 14695, 10, -4 },
{ 83072, 10, -4 },
{ 10248, 10, -3 },
{ 14926, 10, -4 },
{ 6093, 10, -4 },
{ 6209, 10, -4 },
{ 86179, 10, -4 },
{ 23212, 10, -4 },
{ 9748, 10, -3 },
{ 795, 10, -2 },
{ 14533, 10, -4 },
{ 78081, 10, -4 },
{ 75915, 10, -4 },
{ 67223, 10, -4 },
{ 96342, 10, -4 },
{ 92769, 10, -4 },
{ 84134, 10, -4 },
{ 92018, 10, -4 },
{ 50714, 10, -4 },
{ 72507, 10, -4 },
{ 64536, 10, -4 },
{ 57741, 10, -4 },
{ 53756, 10, -4 },
{ 70862, 10, -4 },
{ 74774, 10, -4 },
{ 55729, 10, -4 },
{ 63712, 10, -4 },
{ 45575, 10, -4 },
{ 37594, 10, -4 },
{ 83382, 10, -4 },
{ 77182, 10, -4 },
{ 70982, 10, -4 },
{ 37354, 10, -4 },
{ 45336, 10, -4 },
{ 26615, 10, -4 },
{ 57038, 10, -4 },
{ 50886, 10, -4 },
{ 44639, 10, -4 },
{ 31919, 10, -4 },
{ 107155, 10, -4 },
{ 115126, 10, -4 },
{ 10036, 10, -3 },
{ 96374, 10, -4 },
{ 92731, 10, -4 },
{ 92731, 10, -4 },
{ 121921, 10, -4 },
{ 125906, 10, -4 },
{ 115126, 10, -4 },
{ 107155, 10, -4 },
{ 125906, 10, -4 },
{ 121921, 10, -4 },
{ 29621, 10, -4 },
{ 25716, 10, -4 },
{ 10655, 10, -4 },
{ 18625, 10, -4 },
{ 10868, 10, -3 },
{ 18966, 10, -4 },
{ 10996, 10, -4 },
{ 0, 10, 0 },
{ 3905, 10, -4 },
{ 4156, 10, -4 },
{ 91, 10, -4 },
{ 91648, 10, -4 },
{ 90004, 10, -4 },
{ 9128, 10, -3 },
{ 10058, 10, -3 },
{ 84115, 10, -4 },
{ 7536, 10, -3 },
{ 74886, 10, -4 },
{ 11454, 10, -4 },
{ 9152, 10, -4 },
{ 17612, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 88741, 10, -4 },
{ 45665, 10, -4 },
{ 94122, 10, -4 },
{ 30632, 10, -4 },
{ 71188, 10, -4 },
{ 66581, 10, -4 },
{ 66188, 10, -4 },
{ 76188, 10, -4 },
{ 61188, 10, -4 },
{ 66188, 10, -4 },
{ 6112, 10, -3 },
{ 71188, 10, -4 },
{ 79236, 10, -4 },
{ 63141, 10, -4 },
{ 50704, 10, -4 },
{ 81188, 10, -4 },
{ 76188, 10, -4 },
{ 50773, 10, -4 },
{ 45496, 10, -4 },
{ 66761, 10, -4 },
{ 86188, 10, -4 },
{ 45207, 10, -4 },
{ 61481, 10, -4 },
{ 7112, 10, -3 },
{ 50632, 10, -4 },
{ 66188, 10, -4 },
{ 81188, 10, -4 },
{ 62528, 10, -4 },
{ 71188, 10, -4 },
{ 86188, 10, -4 },
{ 81188, 10, -4 },
{ 7658, 10, -3 },
{ 61682, 10, -4 },
{ 96184, 10, -4 },
{ 53868, 10, -4 },
{ 8168, 10, -3 },
{ 66782, 10, -4 },
{ 76781, 10, -4 },
{ 105689, 10, -4 },
{ 35665, 10, -4 },
{ 45208, 10, -4 },
{ 113132, 10, -4 },
{ 30699, 10, -4 },
{ 57736, 10, -4 },
{ 56995, 10, -4 },
{ 70438, 10, -4 },
{ 7876, 10, -3 },
{ 80198, 10, -4 },
{ 57472, 10, -4 },
{ 60049, 10, -4 },
{ 42204, 10, -4 },
{ 85938, 10, -4 },
{ 85938, 10, -4 },
{ 82015, 10, -4 },
{ 75112, 10, -4 },
{ 44969, 10, -4 },
{ 51928, 10, -4 },
{ 40736, 10, -4 },
{ 40767, 10, -4 },
{ 71427, 10, -4 },
{ 71581, 10, -4 },
{ 86188, 10, -4 },
{ 92388, 10, -4 },
{ 86188, 10, -4 },
{ 40447, 10, -4 },
{ 40478, 10, -4 },
{ 58433, 10, -4 },
{ 71072, 10, -4 },
{ 7732, 10, -3 },
{ 71168, 10, -4 },
{ 44432, 10, -4 },
{ 61439, 10, -4 },
{ 61439, 10, -4 },
{ 87015, 10, -4 },
{ 80112, 10, -4 },
{ 66514, 10, -4 },
{ 58543, 10, -4 },
{ 65362, 10, -4 },
{ 72265, 10, -4 },
{ 90938, 10, -4 },
{ 90938, 10, -4 },
{ 80112, 10, -4 },
{ 87015, 10, -4 },
{ 75433, 10, -4 },
{ 82382, 10, -4 },
{ 56979, 10, -4 },
{ 56886, 10, -4 },
{ 53868, 10, -4 },
{ 86383, 10, -4 },
{ 86476, 10, -4 },
{ 67929, 10, -4 },
{ 6098, 10, -3 },
{ 82631, 10, -4 },
{ 75775, 10, -4 },
{ 102769, 10, -4 },
{ 110568, 10, -4 },
{ 45208, 10, -4 },
{ 39838, 10, -4 },
{ 117273, 10, -4 },
{ 117747, 10, -4 },
{ 108992, 10, -4 },
{ 3608, 10, -3 },
{ 27619, 10, -4 },
{ 25317, 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 {
8,
9,
10,
11,
12,
13,
14,
16,
24,
26
},
aid2 {
45,
22,
46,
47,
25,
48,
2,
52,
7,
3
}
}
}
}
}
},
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 { 103, 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 6
},
{
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 9
},
{
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 '00000371F07F38000010000000000000000000000001800000003C78
C1020000000060C00000001E00000000000F3CE18006020803000400880020D208008000000000
0008000108000002000200810007000004000090000190D0F20F8000000000000000D000068000
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)-3-acetoxy-16-(1-ally
lpiperidin-1-ium-1-yl)-10,13-dimethyl-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14
,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;bromide"
},
{
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 "propanoic acid
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-(1-piperid
inyl)-16-(1-prop-2-enyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17
-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester;bromide"
},
{
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)-3-acetyloxy-10,13-dimethyl-2
-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,1
4,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]
propanoate;bromide"
},
{
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)-3-acetyloxy-10,13-di
methyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9
,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]
propanoate;bromide"
},
{
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)-3-acetyloxy-10,13-di
methyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9
,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]
propanoate;bromide"
},
{
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 "propionic acid
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-16-(1-allylpiperidin-1-ium-1-
yl)-10,13-dimethyl-2-piperidino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahyd
ro-1H-cyclopenta[a]phenanthren-17-yl] ester;bromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-
30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-
36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,2
9-,30-,31-,32-,33-,35-,36-,37-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LVQTUXZKLGXYIU-GWSNJHLMSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "676.38147"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H61BrN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "677.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)
C)[N+]6(CCCCC6)CC=C.[Br-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4
[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "676.38147"
}
},
count {
heavy-atom 44,
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 2,
tautomers 1
}
}
}