PC-Compounds ::= {
{
id {
id cid 70664373
},
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
},
element {
f,
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 58,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
10,
11,
50,
15,
52,
21,
26,
57,
28,
8,
11,
13,
18,
9,
12,
29,
10,
17,
30,
15,
16,
14,
21,
14,
31,
32,
15,
33,
34,
22,
35,
36,
20,
23,
24,
19,
37,
38,
39,
40,
41,
20,
42,
43,
25,
26,
44,
45,
46,
47,
48,
49,
27,
51,
28,
53,
54,
55,
28,
56
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 13,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 9,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 17,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 7,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 12,
bottom 22,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 13,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 20,
bottom 23,
below 24,
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
},
conformers {
{
x {
{ 30182, 10, -4 },
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 80622, 10, -4 },
{ 78566, 10, -4 },
{ 0, 10, 0 },
{ 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 },
{ 24163, 10, -4 },
{ 18242, 10, -4 },
{ 18076, 10, -4 },
{ 70465, 10, -4 },
{ 8763, 10, -4 },
{ 8679, 10, -4 },
{ 5483, 10, -3 },
{ 52664, 10, -4 },
{ 60883, 10, -4 },
{ 68767, 10, -4 },
{ 49256, 10, -4 },
{ 41285, 10, -4 },
{ 72046, 10, -4 },
{ 3661, 10, -3 },
{ 47612, 10, -4 },
{ 51523, 10, -4 },
{ 60131, 10, -4 },
{ 53931, 10, -4 },
{ 47731, 10, -4 },
{ 32478, 10, -4 },
{ 4046, 10, -3 },
{ 79229, 10, -4 },
{ 85429, 10, -4 },
{ 79229, 10, -4 },
{ 30005, 10, -4 },
{ 22087, 10, -4 },
{ 1832, 10, -3 },
{ 64476, 10, -4 },
{ 18361, 10, -4 },
{ 2795, 10, -3 },
{ 181, 10, -2 },
{ 67757, 10, -4 },
{ 64502, 10, -4 },
{ 343, 10, -3 },
{ 77928, 10, -4 },
{ 40165, 10, -4 }
},
y {
{ 34842, 10, -4 },
{ 49745, 10, -4 },
{ 42182, 10, -4 },
{ 4201, 10, -3 },
{ 61904, 10, -4 },
{ 6658, 10, -4 },
{ 37182, 10, -4 },
{ 27182, 10, -4 },
{ 22182, 10, -4 },
{ 27182, 10, -4 },
{ 40229, 10, -4 },
{ 24134, 10, -4 },
{ 42182, 10, -4 },
{ 32182, 10, -4 },
{ 37182, 10, -4 },
{ 22113, 10, -4 },
{ 11767, 10, -4 },
{ 47182, 10, -4 },
{ 6489, 10, -4 },
{ 11697, 10, -4 },
{ 46093, 10, -4 },
{ 32182, 10, -4 },
{ 31536, 10, -4 },
{ 27754, 10, -4 },
{ 62, 10, -2 },
{ 5604, 10, -3 },
{ 22475, 10, -4 },
{ 11625, 10, -4 },
{ 18729, 10, -4 },
{ 17988, 10, -4 },
{ 18465, 10, -4 },
{ 21042, 10, -4 },
{ 46931, 10, -4 },
{ 46931, 10, -4 },
{ 26659, 10, -4 },
{ 43382, 10, -4 },
{ 5963, 10, -4 },
{ 12922, 10, -4 },
{ 47182, 10, -4 },
{ 53382, 10, -4 },
{ 47182, 10, -4 },
{ 1729, 10, -4 },
{ 176, 10, -3 },
{ 25982, 10, -4 },
{ 32182, 10, -4 },
{ 38382, 10, -4 },
{ 33612, 10, -4 },
{ 37378, 10, -4 },
{ 29461, 10, -4 },
{ 54345, 10, -4 },
{ 33953, 10, -4 },
{ 48382, 10, -4 },
{ 0, 10, 0 },
{ 61617, 10, -4 },
{ 54341, 10, -4 },
{ 25636, 10, -4 },
{ 68071, 10, -4 },
{ 88464, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
14,
15,
16
},
aid2 {
18,
29,
30,
1,
2,
22,
3,
23
}
}
}
}
}
},
charge 1,
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 { 805, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07839000000000000000000000000000001800000003060
80000000000060C00000001B00000800000F54A080020200000002008802A05200020000002000
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 "(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-1
7-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopent
a[a]phenanthren-3-one;hydron"
},
{
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 "(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-1
7-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocycl
openta[a]phenanthren-3-one;hydron"
},
{
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 "(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10
,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;
hydron"
},
{
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 "(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-1
7-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopent
a[a]phenanthren-3-one;hydron"
},
{
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 "(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trime
thyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydr
ocyclopenta[a]phenanthren-3-one;hydron"
},
{
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 "(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-glycoloyl-11,1
7-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phen
anthren-3-one;hydron"
},
{
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/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/h6-7,9,12,15-17,24,26,28H,4-5
,8,10-11H2,1-3H3/p+1/t12-,15+,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 "UREBDLICKHMUKA-CXSFZGCWSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.20772722"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30FO5+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H+].CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H+].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"
},
{
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 { 948, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.20772722"
}
},
count {
heavy-atom 28,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}