PC-Compounds ::= {
{
id {
id cid 70583117
},
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
},
element {
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
11,
20,
12,
54,
16,
56,
22,
27,
61,
29,
9,
12,
14,
19,
10,
13,
34,
11,
18,
35,
16,
17,
15,
22,
15,
36,
37,
16,
38,
39,
23,
40,
41,
21,
24,
25,
20,
42,
43,
44,
45,
46,
21,
47,
26,
27,
48,
49,
50,
51,
52,
53,
28,
55,
29,
57,
58,
59,
29,
60,
31,
32,
62,
63,
33,
64,
65,
66,
67,
68,
69,
70,
71
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 14,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 16,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 8,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 13,
bottom 23,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 11,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 21,
bottom 24,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 18,
bottom 21,
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,
69,
70,
71
},
conformers {
{
x {
{ 30182, 10, -4 },
{ 36489, 10, -4 },
{ 60319, 10, -4 },
{ 2795, 10, -3 },
{ 80622, 10, -4 },
{ 78566, 10, -4 },
{ 0, 10, 0 },
{ 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 },
{ 31087, 10, -4 },
{ 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 },
{ 5103, 10, -3 },
{ 43059, 10, -4 },
{ 34399, 10, -4 },
{ 4237, 10, -3 },
{ 52605, 10, -4 },
{ 61074, 10, -4 },
{ 58805, 10, -4 },
{ 32824, 10, -4 },
{ 24355, 10, -4 },
{ 26624, 10, -4 }
},
y {
{ 38353, 10, -4 },
{ 0, 10, 0 },
{ 53256, 10, -4 },
{ 45692, 10, -4 },
{ 45521, 10, -4 },
{ 65415, 10, -4 },
{ 10169, 10, -4 },
{ 40692, 10, -4 },
{ 30692, 10, -4 },
{ 25692, 10, -4 },
{ 30692, 10, -4 },
{ 4374, 10, -3 },
{ 27645, 10, -4 },
{ 45692, 10, -4 },
{ 35692, 10, -4 },
{ 40692, 10, -4 },
{ 25624, 10, -4 },
{ 15278, 10, -4 },
{ 50692, 10, -4 },
{ 1, 10, 0 },
{ 15208, 10, -4 },
{ 49604, 10, -4 },
{ 35692, 10, -4 },
{ 35047, 10, -4 },
{ 31265, 10, -4 },
{ 9711, 10, -4 },
{ 59551, 10, -4 },
{ 25985, 10, -4 },
{ 15136, 10, -4 },
{ 102299, 10, -4 },
{ 97299, 10, -4 },
{ 97299, 10, -4 },
{ 102299, 10, -4 },
{ 2224, 10, -3 },
{ 21499, 10, -4 },
{ 21976, 10, -4 },
{ 24553, 10, -4 },
{ 50442, 10, -4 },
{ 50442, 10, -4 },
{ 3017, 10, -3 },
{ 46892, 10, -4 },
{ 9473, 10, -4 },
{ 16432, 10, -4 },
{ 50692, 10, -4 },
{ 56892, 10, -4 },
{ 50692, 10, -4 },
{ 689, 10, -3 },
{ 29492, 10, -4 },
{ 35692, 10, -4 },
{ 41892, 10, -4 },
{ 37123, 10, -4 },
{ 40889, 10, -4 },
{ 32972, 10, -4 },
{ 57856, 10, -4 },
{ 37464, 10, -4 },
{ 51892, 10, -4 },
{ 3511, 10, -4 },
{ 65128, 10, -4 },
{ 57852, 10, -4 },
{ 29147, 10, -4 },
{ 71582, 10, -4 },
{ 107049, 10, -4 },
{ 107049, 10, -4 },
{ 9255, 10, -3 },
{ 9255, 10, -3 },
{ 9193, 10, -3 },
{ 94199, 10, -4 },
{ 102669, 10, -4 },
{ 107669, 10, -4 },
{ 105399, 10, -4 },
{ 9693, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
8,
9,
10,
11,
12,
15,
16,
17,
20
},
aid2 {
19,
34,
35,
1,
3,
23,
4,
24,
2
}
}
}
}
}
},
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 { 841, 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 7
},
{
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 '00000371F07839800000000000000000000000000001800000003060
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,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,
17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octa
hydrocyclopenta[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,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,
17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16
-octahydrocyclopenta[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,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17
-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-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 "2021.05.07"
},
value sval "butane;(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,
17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octa
hydrocyclopenta[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 "(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-bis(fluoranyl)-10,1
3,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,1
6-octahydrocyclopenta[a]phenanthren-3-one;butane"
},
{
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,16R,17R)-6,9-difluoro-17-glycolo
yl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta
[a]phenanthren-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/C22H28F2O5.C4H10/c1-11-6-13-14-8-16(23)15-7-12(26
)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25;1-3-4-2/h4-5,7,11,1
3-14,16-17,25,27,29H,6,8-10H2,1-3H3;3-4H2,1-2H3/t11-,13+,14+,16+,17+,19+,20+,2
1+,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 "YDFSCRFHQWJUDA-VYAAASJMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.26873063"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H38F2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC.CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F
)C)F"
},
{
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@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]
3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F"
},
{
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 "468.26873063"
}
},
count {
heavy-atom 33,
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
}
}
}