PC-Compounds ::= {
{
id {
id cid 68745800
},
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,
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45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
element {
f,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
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,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
44,
44
},
aid2 {
14,
15,
67,
19,
69,
25,
30,
74,
32,
34,
90,
43,
94,
45,
95,
33,
36,
79,
12,
15,
17,
22,
13,
16,
46,
14,
21,
47,
19,
20,
18,
25,
18,
48,
49,
19,
50,
51,
26,
52,
53,
24,
27,
28,
23,
54,
55,
56,
57,
58,
24,
59,
60,
29,
30,
61,
62,
63,
64,
65,
66,
31,
68,
32,
70,
71,
72,
32,
73,
34,
35,
75,
37,
76,
38,
77,
78,
39,
40,
80,
41,
42,
81,
82,
83,
84,
85,
86,
87,
88,
89,
43,
91,
44,
92,
45,
45,
93
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 15,
bottom 17,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 16,
bottom 13,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 21,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 11,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 16,
bottom 26,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 17,
bottom 14,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 14,
top 24,
bottom 27,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 34,
bottom 35,
below 75,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 7,
top 33,
bottom 37,
below 76,
parity any,
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95
},
conformers {
{
x {
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{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 80622, 10, -4 },
{ 78566, 10, -4 },
{ 0, 10, 0 },
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y {
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{ 0, 10, 0 },
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{ 119525, 10, -4 },
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{ 88325, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
18,
19,
20,
33,
34,
37,
37,
41,
42,
43,
44
},
aid2 {
22,
46,
47,
1,
2,
26,
3,
27,
35,
7,
41,
42,
43,
44,
45,
45
}
}
}
}
}
},
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 { 103, 10, 1 }
},
{
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 7
},
{
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 7
},
{
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 '00000371F07E3D000000000000000000000000000001800000003060
C1000000000060C10000001F00100800000F7CE19806320682C002008802A05200020200002020
000888814E88C80B363282911384700125D011999987D8FCF7CFA000010000004000C000060000
30800180000C000000'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;4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol"
},
{
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;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-
diol"
},
{
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;
4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol"
},
{
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;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol"
},
{
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;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzen
e-1,2-diol"
},
{
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;4-[1-hydroxy-2-(isopropylamino)butyl]pyrocatechol"
},
{
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.C13H21NO3/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;1-4-10(14-8(2)3)13(
17)9-5-6-11(15)12(16)7-9/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;5-8,10,
13-17H,4H2,1-3H3/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 "LVMPOUXHKXYYJI-WKSAPEMMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "631.35204572"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H50FNO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "631.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.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 "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.C[C@@H]1C[C@H]2[C@@H]3CCC
4=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 { 168, 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 "631.35204572"
}
},
count {
heavy-atom 45,
atom-chiral 10,
atom-chiral-def 8,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}