PC-Compounds ::= {
{
id {
id cid 91670
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
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,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
11,
20,
16,
57,
22,
27,
30,
29,
30,
9,
12,
14,
19,
10,
13,
35,
11,
18,
36,
16,
17,
15,
22,
37,
15,
38,
39,
16,
40,
41,
23,
42,
43,
21,
24,
25,
20,
44,
45,
46,
47,
48,
21,
49,
26,
27,
50,
51,
52,
53,
54,
55,
28,
56,
29,
58,
59,
60,
29,
61,
31,
32,
62,
63,
33,
64,
65,
34,
66,
67,
68,
69,
70
},
order {
single,
single,
single,
single,
double,
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,
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 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 18,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 16,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 22,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 13,
bottom 23,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 14,
bottom 11,
below 43,
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 49,
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 },
{ 4795, 10, -3 },
{ 79821, 10, -4 },
{ 99391, 10, -4 },
{ 2, 10, 0 },
{ 115855, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 89229, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 865, 10, -2 },
{ 99229, 10, -4 },
{ 44163, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 96285, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 109176, 10, -4 },
{ 112283, 10, -4 },
{ 122068, 10, -4 },
{ 125175, 10, -4 },
{ 13496, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 92046, 10, -4 },
{ 5661, 10, -3 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 51087, 10, -4 },
{ 99229, 10, -4 },
{ 105429, 10, -4 },
{ 99229, 10, -4 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 9649, 10, -3 },
{ 102423, 10, -4 },
{ 2343, 10, -3 },
{ 112077, 10, -4 },
{ 106145, 10, -4 },
{ 122274, 10, -4 },
{ 128206, 10, -4 },
{ 124969, 10, -4 },
{ 119037, 10, -4 },
{ 136238, 10, -4 },
{ 141027, 10, -4 },
{ 133681, 10, -4 }
},
y {
{ -6652, 10, -4 },
{ -45005, 10, -4 },
{ 688, 10, -4 },
{ 15683, 10, -4 },
{ 19808, 10, -4 },
{ -34836, 10, -4 },
{ 14427, 10, -4 },
{ -4312, 10, -4 },
{ -14312, 10, -4 },
{ -19312, 10, -4 },
{ -14312, 10, -4 },
{ -1265, 10, -4 },
{ -1736, 10, -3 },
{ 688, 10, -4 },
{ -9312, 10, -4 },
{ -4312, 10, -4 },
{ -19381, 10, -4 },
{ -29727, 10, -4 },
{ 5688, 10, -4 },
{ -35005, 10, -4 },
{ -29797, 10, -4 },
{ 824, 10, -3 },
{ -9312, 10, -4 },
{ -9958, 10, -4 },
{ -1374, 10, -3 },
{ -35294, 10, -4 },
{ 10303, 10, -4 },
{ -19019, 10, -4 },
{ -29869, 10, -4 },
{ 2187, 10, -3 },
{ 31375, 10, -4 },
{ 33437, 10, -4 },
{ 42942, 10, -4 },
{ 45005, 10, -4 },
{ -22764, 10, -4 },
{ -23505, 10, -4 },
{ 3129, 10, -4 },
{ -23029, 10, -4 },
{ -20452, 10, -4 },
{ 5437, 10, -4 },
{ 5437, 10, -4 },
{ -14835, 10, -4 },
{ 1888, 10, -4 },
{ -35531, 10, -4 },
{ -28572, 10, -4 },
{ 5688, 10, -4 },
{ 11888, 10, -4 },
{ 5688, 10, -4 },
{ -38115, 10, -4 },
{ -15512, 10, -4 },
{ -9312, 10, -4 },
{ -3112, 10, -4 },
{ -7882, 10, -4 },
{ -4115, 10, -4 },
{ -12033, 10, -4 },
{ -7541, 10, -4 },
{ 6888, 10, -4 },
{ -41494, 10, -4 },
{ 4106, 10, -4 },
{ 9429, 10, -4 },
{ -15857, 10, -4 },
{ 37572, 10, -4 },
{ 32249, 10, -4 },
{ 27241, 10, -4 },
{ 32564, 10, -4 },
{ 49139, 10, -4 },
{ 43816, 10, -4 },
{ 38938, 10, -4 },
{ 46283, 10, -4 },
{ 51071, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
8,
9,
10,
11,
12,
15,
16,
17,
20
},
aid2 {
19,
35,
36,
1,
22,
23,
3,
24,
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 { 943, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371F07839800000000000000000000000000001800000003060
80000000000060C00000001B00000800000F14A080020208000006008802A0D208020000002000
0008080140004800101200010402400004800008018388CCF0CF8000000000000000C000060000
300001000008000000'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 "[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hyd
roxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]
phenanthren-17-yl]-2-oxo-ethyl] pentanoate"
},
{
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 "pentanoic acid
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trime
thyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-
2-oxoethyl] 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 "[2-[(6S,8S,9R,10S,11S,1
3S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-t
rimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanth
ren-17-yl]-2-oxoethyl] pentanoate"
},
{
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 "[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hyd
roxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]
phenanthren-17-yl]-2-oxoethyl] pentanoate"
},
{
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 "[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-bis(fluoranyl)-
10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-7,8,11,12,14,15,16,17-octahydro
-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] pentanoate"
},
{
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 "valeric acid
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-3-keto-10,13,1
6-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]
-2-keto-ethyl] 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/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-
17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15
,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HHJIUUAMYGBVSD-YTFFSALGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "478.25308057"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H36F2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)
O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[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"
},
{
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 { 807, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "478.25308057"
}
},
count {
heavy-atom 34,
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 1,
tautomers -1
}
}
}