PC-Compounds ::= {
{
id {
id cid 443936
},
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
},
element {
f,
f,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
32,
32,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
13,
22,
14,
30,
17,
56,
24,
28,
34,
30,
31,
34,
11,
14,
15,
21,
12,
16,
37,
13,
20,
38,
17,
18,
19,
24,
17,
39,
40,
19,
41,
42,
43,
23,
25,
26,
44,
45,
22,
46,
47,
48,
49,
50,
23,
51,
27,
28,
52,
53,
54,
29,
55,
31,
57,
58,
59,
31,
60,
32,
33,
61,
62,
35,
63,
64,
36,
65,
66,
67,
68,
69,
70
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 16,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 20,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 10,
bottom 19,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 15,
bottom 13,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 13,
top 23,
bottom 25,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 23,
below 51,
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
},
conformers {
{
x {
{ 50182, 10, -4 },
{ 56489, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 97423, 10, -4 },
{ 109151, 10, -4 },
{ 91931, 10, -4 },
{ 2, 10, 0 },
{ 110932, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 9334, 10, -3 },
{ 44163, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 99204, 10, -4 },
{ 28763, 10, -4 },
{ 82415, 10, -4 },
{ 2868, 10, -3 },
{ 74996, 10, -4 },
{ 6548, 10, -3 },
{ 115015, 10, -4 },
{ 5806, 10, -3 },
{ 124962, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5661, 10, -3 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 51087, 10, -4 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 93627, 10, -4 },
{ 100903, 10, -4 },
{ 2343, 10, -3 },
{ 79888, 10, -4 },
{ 72094, 10, -4 },
{ 60587, 10, -4 },
{ 68381, 10, -4 },
{ 62216, 10, -4 },
{ 53459, 10, -4 },
{ 53903, 10, -4 },
{ 125599, 10, -4 },
{ 131129, 10, -4 },
{ 124324, 10, -4 }
},
y {
{ 1669, 10, -4 },
{ -36684, 10, -4 },
{ 16572, 10, -4 },
{ 9008, 10, -4 },
{ 17212, 10, -4 },
{ 1012, 10, -4 },
{ 29423, 10, -4 },
{ -26515, 10, -4 },
{ -16217, 10, -4 },
{ 4008, 10, -4 },
{ -5992, 10, -4 },
{ -10992, 10, -4 },
{ -5992, 10, -4 },
{ 7056, 10, -4 },
{ 9008, 10, -4 },
{ -9039, 10, -4 },
{ 4008, 10, -4 },
{ -1106, 10, -3 },
{ -992, 10, -4 },
{ -21407, 10, -4 },
{ 14008, 10, -4 },
{ -26684, 10, -4 },
{ -21476, 10, -4 },
{ 8084, 10, -4 },
{ -1637, 10, -4 },
{ -5419, 10, -4 },
{ -26973, 10, -4 },
{ -17, 10, -4 },
{ -10699, 10, -4 },
{ 2635, 10, -3 },
{ -21548, 10, -4 },
{ 33054, 10, -4 },
{ 2998, 10, -3 },
{ -7089, 10, -4 },
{ 36684, 10, -4 },
{ -6061, 10, -4 },
{ -14444, 10, -4 },
{ -15185, 10, -4 },
{ 13758, 10, -4 },
{ 13758, 10, -4 },
{ -14708, 10, -4 },
{ -12131, 10, -4 },
{ 10208, 10, -4 },
{ -5139, 10, -4 },
{ 3156, 10, -4 },
{ -27211, 10, -4 },
{ -20252, 10, -4 },
{ 14008, 10, -4 },
{ 20208, 10, -4 },
{ 14008, 10, -4 },
{ -29794, 10, -4 },
{ 439, 10, -4 },
{ 4205, 10, -4 },
{ -3713, 10, -4 },
{ 78, 10, -3 },
{ 15208, 10, -4 },
{ -33173, 10, -4 },
{ -2725, 10, -4 },
{ -5979, 10, -4 },
{ -7537, 10, -4 },
{ 36862, 10, -4 },
{ 38533, 10, -4 },
{ 26171, 10, -4 },
{ 24501, 10, -4 },
{ 41284, 10, -4 },
{ 40841, 10, -4 },
{ 32084, 10, -4 },
{ -12228, 10, -4 },
{ -5423, 10, -4 },
{ 106, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
10,
11,
12,
13,
14,
17,
18,
22
},
aid2 {
21,
37,
38,
1,
3,
4,
25,
2
}
}
}
}
}
},
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 { 105, 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 "2021.10.14"
},
value ival 9
},
{
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 1
},
{
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 8
},
{
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 '00000371F07839800000000000000000000000000001800000003060
80000000000060C00000001B00000800000F54A080020208000006008802A0D208020000002000
00080801400048001012000104024000058000080183C8CCF0CF8000000000000000C000060000
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 "[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetoxyacetyl)-6,9-d
ifluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopen
ta[a]phenanthren-17-yl] butanoate"
},
{
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 "butanoic acid
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxy-1-oxoethyl)-6,9-difluoro-11-h
ydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenant
hren-17-yl] ester"
},
{
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 "[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-1
0,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-
yl] butanoate"
},
{
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 "[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9
-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclop
enta[a]phenanthren-17-yl] butanoate"
},
{
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 "[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyethanoyl)-6
,9-bis(fluoranyl)-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15
,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate"
},
{
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 "butyric acid
[(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-
3-keto-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1
7-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30
)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9
,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WYQPLTPSGFELIB-JTQPXKBDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "508.22725974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H34F2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "508.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=
O)COC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H
](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 107, 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 "508.22725974"
}
},
count {
heavy-atom 36,
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
}
}
}