PC-Compounds ::= {
{
id {
id cid 60900
},
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
},
element {
cl,
cl,
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,
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,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
12,
16,
21,
13,
48,
17,
49,
23,
27,
54,
29,
10,
13,
14,
20,
11,
15,
30,
12,
19,
31,
16,
18,
17,
23,
16,
32,
33,
17,
34,
35,
36,
37,
22,
24,
25,
21,
38,
39,
40,
41,
42,
22,
43,
26,
27,
44,
45,
46,
28,
47,
29,
50,
51,
52,
29,
53
},
order {
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 14,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 15,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 19,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 16,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 9,
bottom 17,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 12,
bottom 14,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 13,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 22,
bottom 24,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 19,
bottom 22,
below 43,
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
},
conformers {
{
x {
{ 50182, 10, -4 },
{ 4795, 10, -3 },
{ 56489, 10, -4 },
{ 80319, 10, -4 },
{ 99229, 10, -4 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 89229, 10, -4 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 91493, 10, -4 },
{ 44163, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 90465, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 74587, 10, -4 },
{ 70664, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5661, 10, -3 },
{ 92046, 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 },
{ 84476, 10, -4 },
{ 102329, 10, -4 },
{ 381, 10, -2 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 2343, 10, -3 },
{ 97928, 10, -4 }
},
y {
{ 2562, 10, -4 },
{ 9902, 10, -4 },
{ -35791, 10, -4 },
{ 17465, 10, -4 },
{ -98, 10, -4 },
{ 973, 10, -3 },
{ 29624, 10, -4 },
{ -25622, 10, -4 },
{ 4902, 10, -4 },
{ -5098, 10, -4 },
{ -10098, 10, -4 },
{ -5098, 10, -4 },
{ 7949, 10, -4 },
{ 9902, 10, -4 },
{ -8146, 10, -4 },
{ 4902, 10, -4 },
{ -98, 10, -4 },
{ -10167, 10, -4 },
{ -20513, 10, -4 },
{ 14902, 10, -4 },
{ -25791, 10, -4 },
{ -20583, 10, -4 },
{ 13813, 10, -4 },
{ -744, 10, -4 },
{ -4526, 10, -4 },
{ -2608, 10, -3 },
{ 2376, 10, -3 },
{ -9805, 10, -4 },
{ -20655, 10, -4 },
{ -11264, 10, -4 },
{ -13157, 10, -4 },
{ 14651, 10, -4 },
{ 14651, 10, -4 },
{ -13815, 10, -4 },
{ -11238, 10, -4 },
{ 11102, 10, -4 },
{ -5621, 10, -4 },
{ -26317, 10, -4 },
{ -19358, 10, -4 },
{ 14902, 10, -4 },
{ 21102, 10, -4 },
{ 14902, 10, -4 },
{ -28901, 10, -4 },
{ 1332, 10, -4 },
{ 5099, 10, -4 },
{ -2819, 10, -4 },
{ 1673, 10, -4 },
{ 22065, 10, -4 },
{ -5468, 10, -4 },
{ -3228, 10, -3 },
{ 29337, 10, -4 },
{ 22061, 10, -4 },
{ -6644, 10, -4 },
{ 35791, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wedge-down,
wedge-down,
wavy,
wedge-down,
wavy,
wedge-down
},
aid1 {
9,
10,
11,
12,
13,
16,
17,
18,
21
},
aid2 {
20,
15,
19,
1,
4,
2,
5,
24,
3
}
}
}
}
}
},
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 { 845, 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 6
},
{
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 2
},
{
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 '00000371E07839000600000000000000000000000001800000003060
80000000000060C00000001B02000800000F57A080420200000002008802A05200020000002000
0008084140024801101601010000400005A000090183C8E8F48F80000000000000008800044000
22000980000C200000'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,9R,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-
(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]ph
enanthren-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 "(6S,9R,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-
(2-hydroxy-1-oxoethyl)-10,13-dimethyl-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 "(6S,9R,16R,17S)-9,11-dichloro-
6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-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 "(6S,9R,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-
(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]ph
enanthren-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,9R,16R,17S)-9,11-bis(chloranyl)-6-fluoranyl-10,13-dime
thyl-16,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydr
ocyclopenta[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,9R,16R,17S)-9,11-dichloro-6-fluoro-17-glycoloyl-16,17-
dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthre
n-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-1
1-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,
29H,6-9H2,1-2H3/t11?,12?,14-,15?,16+,18?,19?,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VTWKPILBIUBMDS-XUGJZZNUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.1063074"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25Cl2FO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CC(C4=CC(=O)C=CC43C)F)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC([C@]3(C(C1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=
O)C=CC43C)F)Cl)Cl"
},
{
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 "446.1063074"
}
},
count {
heavy-atom 29,
atom-chiral 9,
atom-chiral-def 4,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}