PC-Compounds ::= {
{
id {
id cid 70270837
},
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,
69,
70,
71,
72,
73,
74,
75
},
element {
f,
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,
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,
6,
6,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
31,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
12,
13,
55,
15,
56,
23,
30,
35,
75,
35,
32,
73,
74,
10,
13,
14,
21,
11,
16,
36,
12,
19,
37,
15,
17,
18,
23,
15,
38,
39,
40,
18,
41,
42,
22,
24,
25,
43,
44,
20,
45,
46,
22,
26,
47,
48,
49,
50,
27,
29,
51,
52,
53,
28,
54,
57,
58,
59,
30,
60,
30,
61,
62,
63,
64,
32,
33,
34,
65,
35,
66,
67,
68,
69,
70,
71,
72
},
order {
single,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 16,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 19,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 15,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 9,
bottom 18,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 12,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 22,
bottom 24,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 22,
bottom 26,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 8,
top 31,
bottom 35,
below 66,
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,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 30182, 10, -4 },
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 70465, 10, -4 },
{ 0, 10, 0 },
{ 2582, 10, -3 },
{ 3448, 10, -3 },
{ 43141, 10, -4 },
{ 53931, 10, -4 },
{ 53931, 10, -4 },
{ 45271, 10, -4 },
{ 3661, 10, -3 },
{ 63393, 10, -4 },
{ 45271, 10, -4 },
{ 3661, 10, -3 },
{ 63393, 10, -4 },
{ 2751, 10, -3 },
{ 69229, 10, -4 },
{ 45431, 10, -4 },
{ 36451, 10, -4 },
{ 53931, 10, -4 },
{ 2743, 10, -3 },
{ 71493, 10, -4 },
{ 24163, 10, -4 },
{ 18242, 10, -4 },
{ 36489, 10, -4 },
{ 18076, 10, -4 },
{ 8763, 10, -4 },
{ 80622, 10, -4 },
{ 8679, 10, -4 },
{ 51801, 10, -4 },
{ 43141, 10, -4 },
{ 60461, 10, -4 },
{ 51801, 10, -4 },
{ 3448, 10, -3 },
{ 5483, 10, -3 },
{ 52664, 10, -4 },
{ 49256, 10, -4 },
{ 41285, 10, -4 },
{ 3661, 10, -3 },
{ 60883, 10, -4 },
{ 68767, 10, -4 },
{ 73838, 10, -4 },
{ 73838, 10, -4 },
{ 47612, 10, -4 },
{ 51523, 10, -4 },
{ 31087, 10, -4 },
{ 60131, 10, -4 },
{ 53931, 10, -4 },
{ 47731, 10, -4 },
{ 30005, 10, -4 },
{ 22087, 10, -4 },
{ 1832, 10, -3 },
{ 18361, 10, -4 },
{ 64476, 10, -4 },
{ 2795, 10, -3 },
{ 30289, 10, -4 },
{ 36513, 10, -4 },
{ 42689, 10, -4 },
{ 181, 10, -2 },
{ 343, 10, -3 },
{ 7809, 10, -3 },
{ 86281, 10, -4 },
{ 83153, 10, -4 },
{ 51801, 10, -4 },
{ 37771, 10, -4 },
{ 57361, 10, -4 },
{ 65831, 10, -4 },
{ 63561, 10, -4 },
{ 58001, 10, -4 },
{ 51801, 10, -4 },
{ 45601, 10, -4 },
{ 37771, 10, -4 },
{ 4851, 10, -3 },
{ 20451, 10, -4 }
},
y {
{ 44553, 10, -4 },
{ 59456, 10, -4 },
{ 51892, 10, -4 },
{ 65751, 10, -4 },
{ 16369, 10, -4 },
{ 9918, 10, -3 },
{ 11418, 10, -3 },
{ 8918, 10, -3 },
{ 46892, 10, -4 },
{ 36892, 10, -4 },
{ 31892, 10, -4 },
{ 36892, 10, -4 },
{ 4994, 10, -3 },
{ 51892, 10, -4 },
{ 46892, 10, -4 },
{ 33845, 10, -4 },
{ 31824, 10, -4 },
{ 41892, 10, -4 },
{ 21477, 10, -4 },
{ 162, 10, -2 },
{ 56892, 10, -4 },
{ 21408, 10, -4 },
{ 55804, 10, -4 },
{ 41247, 10, -4 },
{ 37465, 10, -4 },
{ 62, 10, -2 },
{ 15911, 10, -4 },
{ 32185, 10, -4 },
{ 5172, 10, -3 },
{ 21336, 10, -4 },
{ 10418, 10, -3 },
{ 9918, 10, -3 },
{ 9918, 10, -3 },
{ 11418, 10, -3 },
{ 10418, 10, -3 },
{ 2844, 10, -3 },
{ 27699, 10, -4 },
{ 56642, 10, -4 },
{ 56642, 10, -4 },
{ 53092, 10, -4 },
{ 28176, 10, -4 },
{ 30753, 10, -4 },
{ 37745, 10, -4 },
{ 4604, 10, -3 },
{ 15673, 10, -4 },
{ 22632, 10, -4 },
{ 1309, 10, -3 },
{ 56892, 10, -4 },
{ 63092, 10, -4 },
{ 56892, 10, -4 },
{ 43323, 10, -4 },
{ 47089, 10, -4 },
{ 39172, 10, -4 },
{ 43664, 10, -4 },
{ 64056, 10, -4 },
{ 58092, 10, -4 },
{ 6176, 10, -4 },
{ 0, 10, 0 },
{ 6224, 10, -4 },
{ 9711, 10, -4 },
{ 35347, 10, -4 },
{ 46061, 10, -4 },
{ 49189, 10, -4 },
{ 5738, 10, -3 },
{ 9798, 10, -3 },
{ 9608, 10, -3 },
{ 93811, 10, -4 },
{ 9608, 10, -3 },
{ 104549, 10, -4 },
{ 11418, 10, -3 },
{ 12038, 10, -3 },
{ 11418, 10, -3 },
{ 8608, 10, -3 },
{ 8608, 10, -3 },
{ 10228, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
12,
13,
15,
17,
20,
32
},
aid2 {
21,
36,
37,
1,
2,
3,
24,
26,
8
}
}
}
}
}
},
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 { 878, 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 8
},
{
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 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 '00000371F07A39000000000000000000000000000001800000003060
80000000000060C00000001F00100800000F7CE180060208004002008802A0D208020000002000
00080881C00048021012000100004000049000080183C8CCF0CF8000000000000000C000060000
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 "(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-di
hydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthr
en-3-one;(2S)-2-amino-3-methyl-butanoic acid"
},
{
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 "(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-di
hydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthr
en-3-one;(2S)-2-amino-3-methylbutanoic acid"
},
{
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 "(6S,8S,9R,10S,11S,13
S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimet
hyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2S)-2
-amino-3-methylbutanoic acid"
},
{
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 "(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-di
hydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthr
en-3-one;(2S)-2-amino-3-methylbutanoic acid"
},
{
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 "(2S)-2-azanyl-3-methyl-butanoic
acid;(6S,8S,9R,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-6,10,13-trimethyl
-11,17-bis(oxidanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[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,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-di
hydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthr
en-3-one;(2S)-2-amino-3-methyl-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H29FO4.C5H11NO2/c1-12-9-17-15-6-8-21(27,13(2)2
4)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19;1-3(2)4(6)5(7)8/h5,7,10
,12,15,17-18,26-27H,6,8-9,11H2,1-4H3;3-4H,6H2,1-2H3,(H,7,8)/t12-,15-,17-,18-,1
9-,20-,21-,22-;4-/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GLFCVQGHLWFYFF-PVALCRRCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.28396616"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H40FNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O.CC
(C)C(C(=O)O)N"
},
{
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]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C
1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O.CC(C)[C@@H](C(=O)O)N"
},
{
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 { 138, 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 "493.28396616"
}
},
count {
heavy-atom 35,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}