PC-Compounds ::= {
{
id {
id cid 70581779
},
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
},
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,
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,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
28,
28
},
aid2 {
23,
11,
52,
15,
53,
22,
28,
59,
27,
8,
11,
12,
18,
9,
13,
29,
10,
17,
30,
15,
16,
31,
14,
22,
15,
32,
33,
14,
34,
35,
23,
36,
37,
19,
21,
24,
20,
38,
39,
40,
41,
42,
20,
26,
43,
44,
25,
45,
46,
28,
47,
48,
49,
50,
51,
27,
54,
55,
27,
56,
57,
58
},
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,
double,
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 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 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 13,
bottom 23,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 12,
bottom 10,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 21,
bottom 19,
below 24,
parity counterclockwise,
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
},
conformers {
{
x {
{ 104229, 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 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 91493, 10, -4 },
{ 99229, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 90465, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 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 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 105055, 10, -4 },
{ 98152, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 84476, 10, -4 },
{ 4795, 10, -3 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 97928, 10, -4 }
},
y {
{ -13614, 10, -4 },
{ 1261, 10, -3 },
{ 5046, 10, -4 },
{ 4874, 10, -4 },
{ 24768, 10, -4 },
{ -30477, 10, -4 },
{ 46, 10, -4 },
{ -9954, 10, -4 },
{ -14954, 10, -4 },
{ -9954, 10, -4 },
{ 3094, 10, -4 },
{ 5046, 10, -4 },
{ -13001, 10, -4 },
{ -4954, 10, -4 },
{ 46, 10, -4 },
{ -15022, 10, -4 },
{ -25369, 10, -4 },
{ 10046, 10, -4 },
{ -25438, 10, -4 },
{ -30646, 10, -4 },
{ -9381, 10, -4 },
{ 8957, 10, -4 },
{ -4954, 10, -4 },
{ -5022, 10, -4 },
{ -14661, 10, -4 },
{ -30935, 10, -4 },
{ -2551, 10, -3 },
{ 18904, 10, -4 },
{ -18406, 10, -4 },
{ -19147, 10, -4 },
{ -5704, 10, -4 },
{ 9796, 10, -4 },
{ 9796, 10, -4 },
{ -1867, 10, -3 },
{ -16093, 10, -4 },
{ -10477, 10, -4 },
{ 6246, 10, -4 },
{ -31173, 10, -4 },
{ -24214, 10, -4 },
{ 10046, 10, -4 },
{ 16246, 10, -4 },
{ 10046, 10, -4 },
{ -35406, 10, -4 },
{ -35375, 10, -4 },
{ -4715, 10, -4 },
{ -4561, 10, -4 },
{ -2833, 10, -4 },
{ 1152, 10, -4 },
{ -507, 10, -3 },
{ 1177, 10, -4 },
{ -4975, 10, -4 },
{ 1721, 10, -3 },
{ 11246, 10, -4 },
{ -8808, 10, -4 },
{ -15675, 10, -4 },
{ -37135, 10, -4 },
{ 24482, 10, -4 },
{ 17206, 10, -4 },
{ 30935, 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,
31,
2,
23,
3,
24
}
}
}
}
}
},
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 { 734, 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 '00000371E07839000000000000000000000000000001800000003060
80000000000060C00000001B00000800000F54A080020200000002008802A05200020000002000
00000801400048001012000100004000058000080103C8CCF0CF8000000000000000C000060000
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,16R,17R)-16-(fluoromethyl)-11,17-di
hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro
-1H-cyclopenta[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,16R,17R)-16-(fluoromethyl)-11,17-di
hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-deca
hydro-1H-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,16R,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxya
cetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[
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 "(8S,9S,10R,11S,13S,14S,16R,17R)-16-(fluoromethyl)-11,17-di
hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro
-1H-cyclopenta[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,16R,17R)-16-(fluoranylmethyl)-10,13
-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-2,6,7,8,9,11,12,14,15,16
-decahydro-1H-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,16R,17R)-16-(fluoromethyl)-17-glyco
loyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cycl
openta[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/C22H31FO5/c1-20-6-5-14(25)7-12(20)3-4-15-16-8-13(
10-23)22(28,18(27)11-24)21(16,2)9-17(26)19(15)20/h7,13,15-17,19,24,26,28H,3-6,
8-11H2,1-2H3/t13-,15-,16-,17-,19+,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 "BVRZBVPTDQUZPZ-UFXWFUJLSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "394.21555225"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H31FO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC(C4(C(=O)CO)O)CF)C)O"
},
{
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@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H
]([C@@]4(C(=O)CO)O)CF)C)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 "394.21555225"
}
},
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
}
}
}