PC-Compounds ::= {
{
id {
id cid 177301
},
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
},
element {
f,
o,
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,
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,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
34,
35,
35,
35
},
aid2 {
15,
16,
59,
20,
61,
26,
31,
66,
33,
36,
72,
37,
73,
36,
37,
34,
70,
71,
13,
16,
18,
23,
14,
17,
38,
15,
22,
39,
20,
21,
19,
26,
19,
40,
41,
20,
42,
43,
27,
44,
45,
25,
28,
29,
24,
46,
47,
48,
49,
50,
25,
51,
52,
30,
31,
53,
54,
55,
56,
57,
58,
32,
60,
33,
62,
63,
64,
33,
65,
35,
36,
67,
37,
68,
69
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 18,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 17,
bottom 14,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 20,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 12,
bottom 19,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 16,
top 17,
bottom 27,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 18,
bottom 15,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 15,
top 25,
bottom 28,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 11,
top 35,
bottom 36,
below 67,
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
},
conformers {
{
x {
{ 30182, 10, -4 },
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 80622, 10, -4 },
{ 78566, 10, -4 },
{ 0, 10, 0 },
{ 64365, 10, -4 },
{ 21064, 10, -4 },
{ 55705, 10, -4 },
{ 29724, 10, -4 },
{ 47045, 10, -4 },
{ 53931, 10, -4 },
{ 53931, 10, -4 },
{ 45271, 10, -4 },
{ 3661, 10, -3 },
{ 63393, 10, -4 },
{ 63393, 10, -4 },
{ 45271, 10, -4 },
{ 69229, 10, -4 },
{ 3661, 10, -3 },
{ 2751, 10, -3 },
{ 45431, 10, -4 },
{ 53931, 10, -4 },
{ 36451, 10, -4 },
{ 2743, 10, -3 },
{ 71493, 10, -4 },
{ 79229, 10, -4 },
{ 24163, 10, -4 },
{ 18242, 10, -4 },
{ 18076, 10, -4 },
{ 70465, 10, -4 },
{ 8763, 10, -4 },
{ 8679, 10, -4 },
{ 47045, 10, -4 },
{ 38384, 10, -4 },
{ 55705, 10, -4 },
{ 29724, 10, -4 },
{ 5483, 10, -3 },
{ 52664, 10, -4 },
{ 60883, 10, -4 },
{ 68767, 10, -4 },
{ 49256, 10, -4 },
{ 41285, 10, -4 },
{ 72046, 10, -4 },
{ 3661, 10, -3 },
{ 47612, 10, -4 },
{ 51523, 10, -4 },
{ 60131, 10, -4 },
{ 53931, 10, -4 },
{ 47731, 10, -4 },
{ 32478, 10, -4 },
{ 4046, 10, -3 },
{ 79229, 10, -4 },
{ 85429, 10, -4 },
{ 79229, 10, -4 },
{ 30005, 10, -4 },
{ 22087, 10, -4 },
{ 1832, 10, -3 },
{ 64476, 10, -4 },
{ 18361, 10, -4 },
{ 2795, 10, -3 },
{ 181, 10, -2 },
{ 67757, 10, -4 },
{ 64502, 10, -4 },
{ 343, 10, -3 },
{ 77928, 10, -4 },
{ 52414, 10, -4 },
{ 4237, 10, -3 },
{ 34399, 10, -4 },
{ 41675, 10, -4 },
{ 52414, 10, -4 },
{ 69735, 10, -4 },
{ 15695, 10, -4 }
},
y {
{ 34842, 10, -4 },
{ 49745, 10, -4 },
{ 42182, 10, -4 },
{ 4201, 10, -3 },
{ 61904, 10, -4 },
{ 6658, 10, -4 },
{ 101483, 10, -4 },
{ 106483, 10, -4 },
{ 116483, 10, -4 },
{ 91483, 10, -4 },
{ 91483, 10, -4 },
{ 37182, 10, -4 },
{ 27182, 10, -4 },
{ 22182, 10, -4 },
{ 27182, 10, -4 },
{ 40229, 10, -4 },
{ 24134, 10, -4 },
{ 42182, 10, -4 },
{ 32182, 10, -4 },
{ 37182, 10, -4 },
{ 22113, 10, -4 },
{ 11767, 10, -4 },
{ 47182, 10, -4 },
{ 6489, 10, -4 },
{ 11697, 10, -4 },
{ 46093, 10, -4 },
{ 32182, 10, -4 },
{ 31536, 10, -4 },
{ 27754, 10, -4 },
{ 62, 10, -2 },
{ 5604, 10, -3 },
{ 22475, 10, -4 },
{ 11625, 10, -4 },
{ 101483, 10, -4 },
{ 106483, 10, -4 },
{ 106483, 10, -4 },
{ 101483, 10, -4 },
{ 18729, 10, -4 },
{ 17988, 10, -4 },
{ 18465, 10, -4 },
{ 21042, 10, -4 },
{ 46931, 10, -4 },
{ 46931, 10, -4 },
{ 26659, 10, -4 },
{ 43382, 10, -4 },
{ 5963, 10, -4 },
{ 12922, 10, -4 },
{ 47182, 10, -4 },
{ 53382, 10, -4 },
{ 47182, 10, -4 },
{ 1729, 10, -4 },
{ 176, 10, -3 },
{ 25982, 10, -4 },
{ 32182, 10, -4 },
{ 38382, 10, -4 },
{ 33612, 10, -4 },
{ 37378, 10, -4 },
{ 29461, 10, -4 },
{ 54345, 10, -4 },
{ 33953, 10, -4 },
{ 48382, 10, -4 },
{ 0, 10, 0 },
{ 61617, 10, -4 },
{ 54341, 10, -4 },
{ 25636, 10, -4 },
{ 68071, 10, -4 },
{ 98383, 10, -4 },
{ 111233, 10, -4 },
{ 111233, 10, -4 },
{ 88383, 10, -4 },
{ 88383, 10, -4 },
{ 104583, 10, -4 },
{ 103383, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
12,
13,
14,
15,
16,
19,
20,
21,
34
},
aid2 {
23,
38,
39,
1,
2,
27,
3,
28,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 937, 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 "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371F07A3D000000000000000000000000000001800000003060
80000000000060C00000001F00100800000F7CE180060208004002008802A0D208020000002000
00080881C0004802101A000100004000079000080183CBCCF0CF8000000000000000C000060000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-aminobutanedioic
acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacety
l)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[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 "2021.10.14"
},
value sval "(2S)-2-aminobutanedioic
acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-ox
oethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanth
ren-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-aminobutanedioic
acid;(8S,10S,11S,13S,14S,16R,17R
)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,1
1,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-aminobutanedioic
acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacety
l)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3
-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-azanylbutanedioic
acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(ox
idanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phe
nanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S)-2-aminosuccinic
acid;(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13
,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H29FO5.C4H7NO4/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;5-2(4(8)9)1-3(6)7/h6-
7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;2H,1,5H2,(H,6,7)(H,8,9)/t12-,15+,16
+,17+,19+,20+,21?,22+;2-/m10/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GEHRUCRDYAXJIV-CBPSDGDHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "525.23740989"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H36FNO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "525.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.C(C
(C(=O)O)N)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]
2([C@]1(C(=O)CO)O)C)O)F)C.C([C@@H](C(=O)O)N)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 195, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "525.23740989"
}
},
count {
heavy-atom 37,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 9
}
}
}