PC-Compounds ::= {
{
id {
id cid 70582858
},
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
},
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,
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
}
},
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,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
19,
11,
52,
14,
53,
21,
25,
58,
27,
8,
11,
12,
18,
9,
13,
32,
10,
17,
33,
14,
15,
34,
16,
21,
14,
35,
36,
16,
37,
38,
39,
20,
22,
23,
40,
41,
19,
42,
43,
44,
45,
46,
20,
47,
24,
25,
48,
49,
50,
26,
51,
27,
54,
55,
56,
27,
57,
29,
30,
59,
60,
31,
61,
62,
63,
64,
65,
66,
67,
68
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 12,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 17,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 7,
bottom 16,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 10,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 20,
bottom 22,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 17,
bottom 20,
below 47,
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
},
conformers {
{
x {
{ 36489, 10, -4 },
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 70465, 10, -4 },
{ 88722, 10, -4 },
{ 0, 10, 0 },
{ 53931, 10, -4 },
{ 53931, 10, -4 },
{ 45271, 10, -4 },
{ 3661, 10, -3 },
{ 63393, 10, -4 },
{ 45271, 10, -4 },
{ 63393, 10, -4 },
{ 3661, 10, -3 },
{ 2751, 10, -3 },
{ 69229, 10, -4 },
{ 45431, 10, -4 },
{ 53931, 10, -4 },
{ 36451, 10, -4 },
{ 2743, 10, -3 },
{ 71493, 10, -4 },
{ 27587, 10, -4 },
{ 18242, 10, -4 },
{ 18076, 10, -4 },
{ 80622, 10, -4 },
{ 8763, 10, -4 },
{ 8679, 10, -4 },
{ 51521, 10, -4 },
{ 42861, 10, -4 },
{ 60181, 10, -4 },
{ 342, 10, -2 },
{ 5483, 10, -3 },
{ 52664, 10, -4 },
{ 43972, 10, -4 },
{ 49256, 10, -4 },
{ 41285, 10, -4 },
{ 60883, 10, -4 },
{ 68767, 10, -4 },
{ 3661, 10, -3 },
{ 73838, 10, -4 },
{ 73838, 10, -4 },
{ 47612, 10, -4 },
{ 51523, 10, -4 },
{ 60131, 10, -4 },
{ 53931, 10, -4 },
{ 47731, 10, -4 },
{ 31087, 10, -4 },
{ 33787, 10, -4 },
{ 27635, 10, -4 },
{ 21388, 10, -4 },
{ 18361, 10, -4 },
{ 64476, 10, -4 },
{ 2795, 10, -3 },
{ 181, 10, -2 },
{ 77146, 10, -4 },
{ 85074, 10, -4 },
{ 343, 10, -3 },
{ 94382, 10, -4 },
{ 55506, 10, -4 },
{ 47536, 10, -4 },
{ 38875, 10, -4 },
{ 46846, 10, -4 },
{ 57081, 10, -4 },
{ 65551, 10, -4 },
{ 63281, 10, -4 },
{ 373, 10, -2 },
{ 28831, 10, -4 },
{ 31101, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 53256, 10, -4 },
{ 45692, 10, -4 },
{ 59551, 10, -4 },
{ 51384, 10, -4 },
{ 10169, 10, -4 },
{ 40692, 10, -4 },
{ 30692, 10, -4 },
{ 25692, 10, -4 },
{ 30692, 10, -4 },
{ 4374, 10, -3 },
{ 45692, 10, -4 },
{ 27645, 10, -4 },
{ 40692, 10, -4 },
{ 25624, 10, -4 },
{ 35692, 10, -4 },
{ 15278, 10, -4 },
{ 50692, 10, -4 },
{ 1, 10, 0 },
{ 15208, 10, -4 },
{ 49604, 10, -4 },
{ 35624, 10, -4 },
{ 31265, 10, -4 },
{ 9711, 10, -4 },
{ 45521, 10, -4 },
{ 25985, 10, -4 },
{ 15136, 10, -4 },
{ 90289, 10, -4 },
{ 85289, 10, -4 },
{ 85289, 10, -4 },
{ 90289, 10, -4 },
{ 2224, 10, -3 },
{ 21499, 10, -4 },
{ 34942, 10, -4 },
{ 50442, 10, -4 },
{ 50442, 10, -4 },
{ 21976, 10, -4 },
{ 24553, 10, -4 },
{ 46892, 10, -4 },
{ 31545, 10, -4 },
{ 3984, 10, -3 },
{ 9473, 10, -4 },
{ 16432, 10, -4 },
{ 50692, 10, -4 },
{ 56892, 10, -4 },
{ 50692, 10, -4 },
{ 689, 10, -3 },
{ 35576, 10, -4 },
{ 41824, 10, -4 },
{ 35672, 10, -4 },
{ 37464, 10, -4 },
{ 57856, 10, -4 },
{ 51892, 10, -4 },
{ 3511, 10, -4 },
{ 40386, 10, -4 },
{ 41206, 10, -4 },
{ 29147, 10, -4 },
{ 48853, 10, -4 },
{ 95039, 10, -4 },
{ 95039, 10, -4 },
{ 8054, 10, -3 },
{ 8054, 10, -3 },
{ 7992, 10, -3 },
{ 82189, 10, -4 },
{ 90659, 10, -4 },
{ 95659, 10, -4 },
{ 93389, 10, -4 },
{ 8492, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
9,
10,
11,
14,
15,
19
},
aid2 {
18,
32,
33,
34,
2,
3,
22,
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 762, 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 3
},
{
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 '00000371F07839000000000000000000000000000001800000003060
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 "butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihyd
roxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyc
lopenta[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 "butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihyd
roxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6
H-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 "butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacet
yl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phena
nthren-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 "butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihyd
roxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyc
lopenta[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 "butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoranyl-10,13-di
methyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahy
dro-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 "(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-17-glycoloyl-11,17
-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phena
nthren-3-one;n-butane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H27FO5.C4H10/c1-19-5-3-11(24)7-14(19)15(22)8-1
2-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19;1-3-4-2/h3,5,7,12-13,15-16
,18,23,25,27H,4,6,8-10H2,1-2H3;3-4H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-;/m
0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CKXULFHNYOVUNV-OUYQBCAOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.26250244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H37FO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC.CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC.C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)
C[C@@H](C4=CC(=O)C=C[C@]34C)F)O"
},
{
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 "436.26250244"
}
},
count {
heavy-atom 31,
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
}
}
}