PC-Compounds ::= {
{
id {
id cid 20055048
},
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
},
element {
cl,
cl,
cl,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
26,
26
},
aid2 {
27,
27,
27,
14,
26,
25,
26,
56,
8,
9,
15,
28,
12,
14,
19,
10,
16,
29,
11,
13,
30,
18,
21,
22,
13,
31,
32,
33,
34,
17,
35,
17,
36,
37,
20,
38,
39,
40,
41,
20,
24,
42,
43,
44,
45,
46,
23,
47,
48,
49,
50,
51,
25,
52,
53,
25,
54,
27,
55
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 15,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 12,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 21,
bottom 18,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 17,
bottom 8,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 6,
bottom 27,
below 55,
parity any,
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
},
conformers {
{
x {
{ 102498, 10, -4 },
{ 108897, 10, -4 },
{ 89886, 10, -4 },
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 102963, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 4743, 10, -3 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 47587, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 96285, 10, -4 },
{ 99391, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 },
{ 94359, 10, -4 },
{ 10903, 10, -3 }
},
y {
{ 32303, 10, -4 },
{ 19692, 10, -4 },
{ 25905, 10, -4 },
{ 11231, 10, -4 },
{ -31845, 10, -4 },
{ 585, 10, -3 },
{ -11322, 10, -4 },
{ -1322, 10, -4 },
{ -16322, 10, -4 },
{ -11322, 10, -4 },
{ -1639, 10, -3 },
{ 3678, 10, -4 },
{ -1322, 10, -4 },
{ 1726, 10, -4 },
{ -14369, 10, -4 },
{ -26737, 10, -4 },
{ -6322, 10, -4 },
{ -26806, 10, -4 },
{ 8678, 10, -4 },
{ -32014, 10, -4 },
{ -10749, 10, -4 },
{ -639, 10, -3 },
{ -16029, 10, -4 },
{ -32303, 10, -4 },
{ -26878, 10, -4 },
{ 13293, 10, -4 },
{ 22798, 10, -4 },
{ -19774, 10, -4 },
{ -20515, 10, -4 },
{ -7072, 10, -4 },
{ 8428, 10, -4 },
{ 8428, 10, -4 },
{ 4504, 10, -4 },
{ -2398, 10, -4 },
{ 6119, 10, -4 },
{ -20038, 10, -4 },
{ -17461, 10, -4 },
{ -32541, 10, -4 },
{ -25582, 10, -4 },
{ -10469, 10, -4 },
{ -2174, 10, -4 },
{ 8678, 10, -4 },
{ 14878, 10, -4 },
{ 8678, 10, -4 },
{ -36774, 10, -4 },
{ -36743, 10, -4 },
{ -6083, 10, -4 },
{ -5929, 10, -4 },
{ -6438, 10, -4 },
{ -191, 10, -4 },
{ -6343, 10, -4 },
{ -10176, 10, -4 },
{ -17043, 10, -4 },
{ -38503, 10, -4 },
{ 74, 10, -2 },
{ 7129, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wavy
},
aid1 {
7,
8,
9,
10,
11,
14,
26
},
aid2 {
28,
19,
29,
30,
22,
4,
6
}
}
}
}
}
},
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 { 658, 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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371E07830000600000000000000000000000001800000003060
80000000000060C00000001A02000800000F16B080830208000006008802A05200000000002000
000008010001481010120001000200000480000C010388C8F08F80000000000000008000040000
20000080000C000000'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 "(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro
-1-hydroxy-ethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phena
nthren-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 "(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro
-1-hydroxyethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenan
thren-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 "(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro-1-hydroxyethoxy)-1,2,6,7,8,9,11,12,
14,15,16,17-dodecahydrocyclopenta[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 "(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro
-1-hydroxyethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenan
thren-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 "(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2,2,2-tris(chlo
ranyl)-1-oxidanyl-ethoxy]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[
a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro
-1-hydroxy-ethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phena
nthren-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/C21H29Cl3O3/c1-19-9-7-13(25)11-12(19)3-4-14-15-5-
6-17(27-18(26)21(22,23)24)20(15,2)10-8-16(14)19/h11,14-18,26H,3-10H2,1-2H3/t14
-,15-,16-,17-,18?,19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DNADMXUXHNLBKR-SIGPKOBDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "434.118228"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H29Cl3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "435.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2OC(C(Cl)(Cl)Cl)O)CCC4=CC(=O)CCC34C"
},
{
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@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(C(Cl)(Cl)Cl)O)CCC4
=CC(=O)CC[C@]34C"
},
{
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 { 465, 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 "434.118228"
}
},
count {
heavy-atom 27,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}