PC-Compounds ::= {
{
id {
id cid 70250989
},
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,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116
},
element {
p,
na,
na,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 2,
value 1
},
{
aid 3,
value 1
},
{
aid 15,
value -1
},
{
aid 16,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
14,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
45,
45,
45,
46,
46,
46,
47,
48,
48,
48,
49,
49,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
59,
59
},
aid2 {
12,
15,
16,
17,
21,
22,
99,
29,
101,
32,
106,
36,
108,
44,
50,
54,
116,
57,
58,
60,
19,
22,
26,
37,
20,
25,
61,
21,
33,
62,
29,
31,
27,
44,
24,
32,
34,
43,
28,
35,
63,
27,
64,
65,
29,
66,
67,
45,
68,
30,
40,
69,
70,
36,
38,
71,
42,
48,
49,
39,
50,
41,
72,
73,
36,
74,
75,
39,
76,
77,
78,
79,
80,
81,
47,
51,
52,
82,
83,
46,
84,
85,
42,
86,
87,
53,
88,
89,
90,
54,
91,
92,
93,
47,
94,
95,
55,
96,
97,
98,
56,
100,
57,
102,
103,
104,
59,
105,
58,
107,
109,
110,
60,
111,
58,
112,
113,
114,
60,
115
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 19,
top 22,
bottom 26,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 25,
bottom 20,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 33,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 20,
bottom 29,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 18,
bottom 27,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 24,
top 32,
bottom 34,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 35,
bottom 28,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 22,
top 25,
bottom 45,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 24,
top 30,
bottom 40,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 6,
top 26,
bottom 21,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 28,
top 38,
bottom 36,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 21,
top 42,
bottom 48,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 7,
top 23,
bottom 39,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 8,
top 34,
bottom 30,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 30,
top 47,
bottom 51,
below 52,
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,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116
},
conformers {
{
x {
{ 9785, 10, -3 },
{ 115079, 10, -4 },
{ 9607, 10, -3 },
{ 45008, 10, -4 },
{ 75144, 10, -4 },
{ 42775, 10, -4 },
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 95447, 10, -4 },
{ 70465, 10, -4 },
{ 93391, 10, -4 },
{ 88722, 10, -4 },
{ 14825, 10, -4 },
{ 0, 10, 0 },
{ 106979, 10, -4 },
{ 101934, 10, -4 },
{ 93767, 10, -4 },
{ 68756, 10, -4 },
{ 68756, 10, -4 },
{ 60096, 10, -4 },
{ 51435, 10, -4 },
{ 78218, 10, -4 },
{ 53931, 10, -4 },
{ 53931, 10, -4 },
{ 78218, 10, -4 },
{ 60096, 10, -4 },
{ 84054, 10, -4 },
{ 45271, 10, -4 },
{ 51435, 10, -4 },
{ 3661, 10, -3 },
{ 42335, 10, -4 },
{ 63393, 10, -4 },
{ 60256, 10, -4 },
{ 45271, 10, -4 },
{ 63393, 10, -4 },
{ 3661, 10, -3 },
{ 68756, 10, -4 },
{ 2751, 10, -3 },
{ 69229, 10, -4 },
{ 45431, 10, -4 },
{ 51276, 10, -4 },
{ 42255, 10, -4 },
{ 53931, 10, -4 },
{ 86318, 10, -4 },
{ 94054, 10, -4 },
{ 36451, 10, -4 },
{ 2743, 10, -3 },
{ 38988, 10, -4 },
{ 33067, 10, -4 },
{ 71493, 10, -4 },
{ 27587, 10, -4 },
{ 18242, 10, -4 },
{ 32901, 10, -4 },
{ 8529, 10, -3 },
{ 18076, 10, -4 },
{ 23588, 10, -4 },
{ 80622, 10, -4 },
{ 23504, 10, -4 },
{ 8763, 10, -4 },
{ 8679, 10, -4 },
{ 69655, 10, -4 },
{ 67489, 10, -4 },
{ 5483, 10, -3 },
{ 75708, 10, -4 },
{ 83592, 10, -4 },
{ 64081, 10, -4 },
{ 5611, 10, -3 },
{ 86871, 10, -4 },
{ 52664, 10, -4 },
{ 51435, 10, -4 },
{ 43972, 10, -4 },
{ 62436, 10, -4 },
{ 66348, 10, -4 },
{ 49256, 10, -4 },
{ 41285, 10, -4 },
{ 60883, 10, -4 },
{ 68767, 10, -4 },
{ 3661, 10, -3 },
{ 74956, 10, -4 },
{ 68756, 10, -4 },
{ 62556, 10, -4 },
{ 73838, 10, -4 },
{ 73838, 10, -4 },
{ 47612, 10, -4 },
{ 51523, 10, -4 },
{ 47303, 10, -4 },
{ 55286, 10, -4 },
{ 60131, 10, -4 },
{ 53931, 10, -4 },
{ 47731, 10, -4 },
{ 94054, 10, -4 },
{ 100254, 10, -4 },
{ 94054, 10, -4 },
{ 32478, 10, -4 },
{ 4046, 10, -3 },
{ 4483, 10, -3 },
{ 36912, 10, -4 },
{ 33146, 10, -4 },
{ 79301, 10, -4 },
{ 33186, 10, -4 },
{ 42775, 10, -4 },
{ 33787, 10, -4 },
{ 27635, 10, -4 },
{ 21388, 10, -4 },
{ 18361, 10, -4 },
{ 64476, 10, -4 },
{ 32925, 10, -4 },
{ 2795, 10, -3 },
{ 82582, 10, -4 },
{ 79328, 10, -4 },
{ 181, 10, -2 },
{ 18255, 10, -4 },
{ 77146, 10, -4 },
{ 85074, 10, -4 },
{ 343, 10, -3 },
{ 92753, 10, -4 }
},
y {
{ 4379, 10, -3 },
{ 45571, 10, -4 },
{ 61019, 10, -4 },
{ 116242, 10, -4 },
{ 131145, 10, -4 },
{ 123582, 10, -4 },
{ 49745, 10, -4 },
{ 42182, 10, -4 },
{ 12341, 10, -3 },
{ 5604, 10, -3 },
{ 143304, 10, -4 },
{ 47874, 10, -4 },
{ 88058, 10, -4 },
{ 6658, 10, -4 },
{ 39707, 10, -4 },
{ 52919, 10, -4 },
{ 34662, 10, -4 },
{ 118582, 10, -4 },
{ 108582, 10, -4 },
{ 103582, 10, -4 },
{ 108582, 10, -4 },
{ 121629, 10, -4 },
{ 37182, 10, -4 },
{ 27182, 10, -4 },
{ 105534, 10, -4 },
{ 123582, 10, -4 },
{ 113582, 10, -4 },
{ 22182, 10, -4 },
{ 118582, 10, -4 },
{ 27182, 10, -4 },
{ 103513, 10, -4 },
{ 40229, 10, -4 },
{ 93167, 10, -4 },
{ 42182, 10, -4 },
{ 24134, 10, -4 },
{ 37182, 10, -4 },
{ 128582, 10, -4 },
{ 22113, 10, -4 },
{ 32182, 10, -4 },
{ 11767, 10, -4 },
{ 87889, 10, -4 },
{ 93097, 10, -4 },
{ 47182, 10, -4 },
{ 127493, 10, -4 },
{ 113582, 10, -4 },
{ 6489, 10, -4 },
{ 11697, 10, -4 },
{ 112936, 10, -4 },
{ 109154, 10, -4 },
{ 46093, 10, -4 },
{ 32113, 10, -4 },
{ 27754, 10, -4 },
{ 876, 10, -2 },
{ 13744, 10, -3 },
{ 62, 10, -2 },
{ 103875, 10, -4 },
{ 4201, 10, -3 },
{ 93025, 10, -4 },
{ 22475, 10, -4 },
{ 11625, 10, -4 },
{ 100129, 10, -4 },
{ 99388, 10, -4 },
{ 18729, 10, -4 },
{ 99865, 10, -4 },
{ 102442, 10, -4 },
{ 128331, 10, -4 },
{ 128331, 10, -4 },
{ 108059, 10, -4 },
{ 17988, 10, -4 },
{ 124782, 10, -4 },
{ 31432, 10, -4 },
{ 87363, 10, -4 },
{ 94322, 10, -4 },
{ 46931, 10, -4 },
{ 46931, 10, -4 },
{ 18465, 10, -4 },
{ 21042, 10, -4 },
{ 43382, 10, -4 },
{ 128582, 10, -4 },
{ 134782, 10, -4 },
{ 128582, 10, -4 },
{ 28034, 10, -4 },
{ 36329, 10, -4 },
{ 5963, 10, -4 },
{ 12922, 10, -4 },
{ 83129, 10, -4 },
{ 8316, 10, -3 },
{ 47182, 10, -4 },
{ 53382, 10, -4 },
{ 47182, 10, -4 },
{ 107382, 10, -4 },
{ 113582, 10, -4 },
{ 119782, 10, -4 },
{ 1729, 10, -4 },
{ 176, 10, -3 },
{ 115012, 10, -4 },
{ 118778, 10, -4 },
{ 110861, 10, -4 },
{ 135745, 10, -4 },
{ 115353, 10, -4 },
{ 129782, 10, -4 },
{ 32065, 10, -4 },
{ 38313, 10, -4 },
{ 32161, 10, -4 },
{ 33953, 10, -4 },
{ 54345, 10, -4 },
{ 814, 10, -2 },
{ 48382, 10, -4 },
{ 143017, 10, -4 },
{ 135741, 10, -4 },
{ 0, 10, 0 },
{ 107036, 10, -4 },
{ 36876, 10, -4 },
{ 37695, 10, -4 },
{ 25636, 10, -4 },
{ 149471, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
18,
19,
20,
21,
22,
23,
24,
27,
28,
29,
30,
31,
32,
36,
38
},
aid2 {
37,
61,
62,
4,
5,
43,
63,
45,
69,
6,
71,
48,
7,
8,
51
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 168, 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 "2021.05.07"
},
value ival 14
},
{
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 5
},
{
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 5
},
{
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 '00000371F07C3D320000000000000000000000000001830000003060
C1820000000060C00000001B00000820000F54A080020200000003108842A05200820000002000
00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000
30000180000C000000'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 "disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-1
0,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren
-17-yl]-2-oxo-ethyl]
phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydr
oxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phena
nthren-3-one"
},
{
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 "disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-1
0,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren
-17-yl]-2-oxoethyl]
phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydr
oxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]
phenanthren-3-one"
},
{
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 "disodium;[2-[(8S,9S,10R,11S,13
S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,
12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]
phosphate;(8S,9R,10S,11S,13S,14S,16
R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-tr
imethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
},
{
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 "disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-1
0,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren
-17-yl]-2-oxoethyl]
phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydr
oxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phena
nthren-3-one"
},
{
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 "disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11
,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta
[a]phenanthren-17-yl]-2-oxidanylidene-ethyl]
phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,1
7-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopen
ta[a]phenanthren-3-one"
},
{
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 "disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3
-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthre
n-17-yl]-2-keto-ethyl]
phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-glycoloyl-11,17-dihydro
xy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3
-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H29FO5.C21H29O8P.2Na/c1-12-8-16-15-5-4-13-9-14
(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;1-19-7-5-13(22)
9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;
;/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;5,7,9,14-16,18,23,25H,3-4,6,8,
10-11H2,1-2H3,(H2,26,27,28);;/q;;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;14-
,15-,16-,18+,19-,20-,21-;;/m10../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CHPHGBOJZBAFPI-WLIDWIQUSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "876.32379556"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H56FNa2O13P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "876.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.CC1
2CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]"
},
{
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@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C
@@]2([C@]1(C(=O)CO)O)C)O)F)C.C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)C
OP(=O)([O-])[O-])O)CCC4=CC(=O)C=C[C@]34C)O.[Na+].[Na+]"
},
{
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 { 242, 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 "876.32379556"
}
},
count {
heavy-atom 60,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}