PC-Compounds ::= {
{
id {
id cid 70563007
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
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,
26,
26,
27,
27
},
aid2 {
25,
11,
51,
15,
53,
21,
26,
57,
28,
8,
11,
13,
18,
9,
12,
29,
10,
17,
30,
15,
16,
31,
14,
21,
14,
32,
33,
15,
34,
35,
22,
36,
37,
20,
23,
24,
19,
38,
39,
40,
41,
42,
20,
43,
44,
25,
26,
45,
46,
47,
48,
49,
50,
27,
52,
28,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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 9,
top 16,
bottom 15,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 7,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 22,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 13,
bottom 10,
below 37,
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
},
conformers {
{
x {
{ 38114, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 89229, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 91493, 10, -4 },
{ 99229, 10, -4 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 90465, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 92046, 10, -4 },
{ 5661, 10, -3 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 99229, 10, -4 },
{ 105429, 10, -4 },
{ 99229, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 84476, 10, -4 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 2343, 10, -3 },
{ 97928, 10, -4 }
},
y {
{ -35935, 10, -4 },
{ 1761, 10, -3 },
{ 10046, 10, -4 },
{ 9874, 10, -4 },
{ 29768, 10, -4 },
{ -25477, 10, -4 },
{ 5046, 10, -4 },
{ -4954, 10, -4 },
{ -9954, 10, -4 },
{ -4954, 10, -4 },
{ 8094, 10, -4 },
{ -8001, 10, -4 },
{ 10046, 10, -4 },
{ 46, 10, -4 },
{ 5046, 10, -4 },
{ -10022, 10, -4 },
{ -20369, 10, -4 },
{ 15046, 10, -4 },
{ -25646, 10, -4 },
{ -20438, 10, -4 },
{ 13957, 10, -4 },
{ 46, 10, -4 },
{ -23, 10, -4 },
{ -4381, 10, -4 },
{ -25936, 10, -4 },
{ 23904, 10, -4 },
{ -9661, 10, -4 },
{ -2051, 10, -3 },
{ -13406, 10, -4 },
{ -14147, 10, -4 },
{ -704, 10, -4 },
{ -1367, 10, -3 },
{ -11093, 10, -4 },
{ 14796, 10, -4 },
{ 14796, 10, -4 },
{ -5477, 10, -4 },
{ 11246, 10, -4 },
{ -26173, 10, -4 },
{ -19214, 10, -4 },
{ 15046, 10, -4 },
{ 21246, 10, -4 },
{ 15046, 10, -4 },
{ -30406, 10, -4 },
{ -30375, 10, -4 },
{ -6154, 10, -4 },
{ 46, 10, -4 },
{ 6246, 10, -4 },
{ -7, 10, -3 },
{ 6177, 10, -4 },
{ 25, 10, -4 },
{ 2221, 10, -3 },
{ 1817, 10, -4 },
{ 16246, 10, -4 },
{ 29482, 10, -4 },
{ 22206, 10, -4 },
{ -6499, 10, -4 },
{ 35935, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
14,
15,
16
},
aid2 {
18,
29,
30,
31,
2,
22,
3,
23
}
}
}
}
}
},
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 { 803, 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 3
},
{
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
00080801400048001012000000004000058000080183C8CCF0CF8000000000000000C000060000
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,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11,17-dihydroxy-1
7-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclo
penta[a]phenanthren-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 "(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11,17-dihydroxy-1
7-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-
cyclopenta[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 "(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10
,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenant
hren-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 "(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-11,17-dihydroxy-1
7-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclo
penta[a]phenanthren-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 "(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoranyl-10,13,16-trime
thyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydr
o-6H-cyclopenta[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 "(8S,9S,10R,11S,13S,14S,16S,17R)-4-fluoro-17-glycoloyl-11,1
7-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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/c1-11-8-14-12-4-5-13-19(23)15(25)6-7-20
(13,2)18(12)16(26)9-21(14,3)22(11,28)17(27)10-24/h6-7,11-12,14,16,18,24,26,28H
,4-5,8-10H2,1-3H3/t11-,12-,14-,16-,18+,20-,21-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SECSOEFZERNWSH-JXUSOXBLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.19990218"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H29FO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CCC4=C(C(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)F"
},
{
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=C(C(=O)C=C[C@@]4([C@H]3[C@H](C[C
@@]2([C@]1(C(=O)CO)O)C)O)C)F"
},
{
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 "392.19990218"
}
},
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 1,
tautomers -1
}
}
}