PC-Compounds ::= {
{
id {
id cid 70504955
},
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
},
element {
p,
na,
na,
f,
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,
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 11,
value -1
},
{
aid 12,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
10,
11,
12,
13,
26,
18,
57,
22,
59,
28,
33,
64,
35,
65,
15,
18,
20,
25,
16,
19,
36,
17,
24,
37,
22,
23,
38,
21,
28,
21,
39,
40,
22,
41,
42,
29,
43,
44,
27,
30,
31,
26,
45,
46,
47,
48,
49,
27,
50,
32,
33,
51,
52,
53,
54,
55,
56,
34,
58,
35,
60,
61,
62,
35,
63
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 18,
bottom 20,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 19,
bottom 16,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 17,
bottom 24,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 23,
bottom 22,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 14,
bottom 21,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 19,
bottom 29,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 17,
bottom 20,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 17,
top 27,
bottom 30,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 27,
below 50,
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
},
conformers {
{
x {
{ 41069, 10, -4 },
{ 5839, 10, -3 },
{ 41069, 10, -4 },
{ 36489, 10, -4 },
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 80622, 10, -4 },
{ 78566, 10, -4 },
{ 0, 10, 0 },
{ 32409, 10, -4 },
{ 49729, 10, -4 },
{ 36069, 10, -4 },
{ 46069, 10, -4 },
{ 53931, 10, -4 },
{ 53931, 10, -4 },
{ 45271, 10, -4 },
{ 3661, 10, -3 },
{ 63393, 10, -4 },
{ 63393, 10, -4 },
{ 45271, 10, -4 },
{ 69229, 10, -4 },
{ 3661, 10, -3 },
{ 2751, 10, -3 },
{ 45431, 10, -4 },
{ 53931, 10, -4 },
{ 36451, 10, -4 },
{ 2743, 10, -3 },
{ 71493, 10, -4 },
{ 79229, 10, -4 },
{ 27587, 10, -4 },
{ 18242, 10, -4 },
{ 18076, 10, -4 },
{ 70465, 10, -4 },
{ 8763, 10, -4 },
{ 8679, 10, -4 },
{ 5483, 10, -3 },
{ 52664, 10, -4 },
{ 43972, 10, -4 },
{ 60883, 10, -4 },
{ 68767, 10, -4 },
{ 49256, 10, -4 },
{ 41285, 10, -4 },
{ 72046, 10, -4 },
{ 31241, 10, -4 },
{ 47612, 10, -4 },
{ 51523, 10, -4 },
{ 60131, 10, -4 },
{ 53931, 10, -4 },
{ 47731, 10, -4 },
{ 31087, 10, -4 },
{ 79229, 10, -4 },
{ 85429, 10, -4 },
{ 79229, 10, -4 },
{ 33787, 10, -4 },
{ 27635, 10, -4 },
{ 21388, 10, -4 },
{ 64476, 10, -4 },
{ 18361, 10, -4 },
{ 2795, 10, -3 },
{ 181, 10, -2 },
{ 67757, 10, -4 },
{ 64502, 10, -4 },
{ 343, 10, -3 },
{ 77928, 10, -4 },
{ 2704, 10, -3 }
},
y {
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 46329, 10, -4 },
{ 99585, 10, -4 },
{ 92022, 10, -4 },
{ 9185, 10, -3 },
{ 111744, 10, -4 },
{ 56498, 10, -4 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 87022, 10, -4 },
{ 77022, 10, -4 },
{ 72022, 10, -4 },
{ 77022, 10, -4 },
{ 90069, 10, -4 },
{ 73974, 10, -4 },
{ 92022, 10, -4 },
{ 82022, 10, -4 },
{ 87022, 10, -4 },
{ 71953, 10, -4 },
{ 61607, 10, -4 },
{ 97022, 10, -4 },
{ 56329, 10, -4 },
{ 61537, 10, -4 },
{ 95933, 10, -4 },
{ 82022, 10, -4 },
{ 81953, 10, -4 },
{ 77594, 10, -4 },
{ 5604, 10, -3 },
{ 10588, 10, -3 },
{ 72314, 10, -4 },
{ 61465, 10, -4 },
{ 68569, 10, -4 },
{ 67828, 10, -4 },
{ 81272, 10, -4 },
{ 68305, 10, -4 },
{ 70882, 10, -4 },
{ 96771, 10, -4 },
{ 96771, 10, -4 },
{ 76498, 10, -4 },
{ 83922, 10, -4 },
{ 55803, 10, -4 },
{ 62761, 10, -4 },
{ 97022, 10, -4 },
{ 103222, 10, -4 },
{ 97022, 10, -4 },
{ 53219, 10, -4 },
{ 75822, 10, -4 },
{ 82022, 10, -4 },
{ 88222, 10, -4 },
{ 81905, 10, -4 },
{ 88153, 10, -4 },
{ 82001, 10, -4 },
{ 104185, 10, -4 },
{ 83793, 10, -4 },
{ 98222, 10, -4 },
{ 4984, 10, -3 },
{ 111457, 10, -4 },
{ 104181, 10, -4 },
{ 75476, 10, -4 },
{ 117911, 10, -4 },
{ 676, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-down
},
aid1 {
14,
15,
16,
17,
18,
21,
22,
23,
26
},
aid2 {
25,
36,
37,
38,
5,
29,
6,
30,
4
}
}
}
}
}
},
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 { 836, 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 "2021.05.07"
},
value ival 10
},
{
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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E0783D320000000000000000000000000001800000003060
80000000000060C00000001B00000820000F54A080020200000002108842A05200820000002000
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;(6S,8S,9S,10R,13S,14S,16R,17R)-6-fluoro-11,17-dih
ydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-
6H-cyclopenta[a]phenanthren-3-one;hydrogen phosphate"
},
{
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;(6S,8S,9S,10R,13S,14S,16R,17R)-6-fluoro-11,17-dih
ydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octah
ydro-6H-cyclopenta[a]phenanthren-3-one;hydrogen phosphate"
},
{
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;(6S,8S,9S,10R,13S<
/I>,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyac
etyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a
]phenanthren-3-one;hydrogen phosphate"
},
{
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;(6S,8S,9S,10R,13S,14S,16R,17R)-6-fluoro-11,17-dih
ydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-
6H-cyclopenta[a]phenanthren-3-one;hydrogen phosphate"
},
{
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;(6S,8S,9S,10R,13S,14S,16R,17R)-6-fluoranyl-10,13,
16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-
octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrogen phosphate"
},
{
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;(6S,8S,9S,10R,13S,14S,16R,17R)-6-fluoro-17-glycol
oyl-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclo
penta[a]phenanthren-3-one;hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H29FO5.2Na.H3O4P/c1-11-6-14-13-8-16(23)15-7-12
(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24;;;1-5(2,3)4/h4-5,7,
11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3;;;(H3,1,2,3,4)/q;2*+1;/p-2/t11-,13+
,14+,16+,17?,19-,20+,21+,22+;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JVJPSHNCUGJCPF-UKDMKCPVSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.14068625"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30FNa2O9P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)F.OP(
=O)([O-])[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]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3C(C
[C@@]2([C@]1(C(=O)CO)O)C)O)C)F.OP(=O)([O-])[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 { 178, 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 "534.14068625"
}
},
count {
heavy-atom 35,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}