PC-Compounds ::= {
{
id {
id cid 6918178
},
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
},
element {
cl,
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,
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,
4,
4,
5,
5,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
32,
32,
32,
33,
33,
33
},
aid2 {
28,
12,
21,
13,
30,
17,
55,
23,
30,
31,
10,
13,
15,
20,
11,
14,
34,
12,
19,
35,
17,
18,
16,
23,
16,
36,
37,
17,
38,
39,
24,
40,
41,
22,
25,
26,
21,
42,
43,
44,
45,
46,
22,
47,
27,
28,
48,
49,
50,
51,
52,
53,
29,
54,
31,
56,
57,
58,
31,
59,
32,
33,
60,
61,
62,
63,
64
},
order {
single,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 15,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 19,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 9,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 24,
bottom 14,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 15,
bottom 12,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 22,
bottom 25,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 19,
bottom 22,
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
},
conformers {
{
x {
{ 108722, 10, -4 },
{ 50182, 10, -4 },
{ 56489, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 95576, 10, -4 },
{ 91931, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 91493, 10, -4 },
{ 99229, 10, -4 },
{ 44163, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 100622, 10, -4 },
{ 28763, 10, -4 },
{ 82415, 10, -4 },
{ 2868, 10, -3 },
{ 74996, 10, -4 },
{ 6548, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 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 },
{ 97146, 10, -4 },
{ 105074, 10, -4 },
{ 2343, 10, -3 },
{ 79888, 10, -4 },
{ 72094, 10, -4 },
{ 63574, 10, -4 },
{ 5958, 10, -3 },
{ 67385, 10, -4 }
},
y {
{ 16516, 10, -4 },
{ 3484, 10, -4 },
{ -34869, 10, -4 },
{ 18387, 10, -4 },
{ 10824, 10, -4 },
{ 23863, 10, -4 },
{ 31238, 10, -4 },
{ -247, 10, -2 },
{ 5824, 10, -4 },
{ -4176, 10, -4 },
{ -9176, 10, -4 },
{ -4176, 10, -4 },
{ 8871, 10, -4 },
{ -7224, 10, -4 },
{ 10824, 10, -4 },
{ 824, 10, -4 },
{ 5824, 10, -4 },
{ -9245, 10, -4 },
{ -19591, 10, -4 },
{ 15824, 10, -4 },
{ -24869, 10, -4 },
{ -19661, 10, -4 },
{ 14735, 10, -4 },
{ 824, 10, -4 },
{ 178, 10, -4 },
{ -3604, 10, -4 },
{ -25158, 10, -4 },
{ 10652, 10, -4 },
{ -8883, 10, -4 },
{ 28165, 10, -4 },
{ -19733, 10, -4 },
{ 34869, 10, -4 },
{ 31795, 10, -4 },
{ -12629, 10, -4 },
{ -1337, 10, -3 },
{ -12893, 10, -4 },
{ -10316, 10, -4 },
{ 15573, 10, -4 },
{ 15573, 10, -4 },
{ 6347, 10, -4 },
{ 12024, 10, -4 },
{ -25395, 10, -4 },
{ -18436, 10, -4 },
{ 15824, 10, -4 },
{ 22024, 10, -4 },
{ 15824, 10, -4 },
{ -27979, 10, -4 },
{ -5376, 10, -4 },
{ 824, 10, -4 },
{ 7024, 10, -4 },
{ 2254, 10, -4 },
{ 602, 10, -3 },
{ -1897, 10, -4 },
{ 2595, 10, -4 },
{ 17024, 10, -4 },
{ -31358, 10, -4 },
{ 5518, 10, -4 },
{ 6337, 10, -4 },
{ -5722, 10, -4 },
{ 38678, 10, -4 },
{ 40348, 10, -4 },
{ 37695, 10, -4 },
{ 2989, 10, -3 },
{ 25895, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
9,
10,
11,
12,
13,
16,
17,
18,
21
},
aid2 {
20,
34,
35,
2,
4,
24,
5,
25,
3
}
}
}
}
}
},
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 { 964, 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 5
},
{
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 '00000371E07839800400000000000000000000000001800000003060
80000000000060C00000001B02000800000F57A080420208000006008802A0D208020000002000
00080801400248401012010104024000048000080183C8CCF0CF8000000000000000C000060000
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,16S,17R)-17-(2-chloroacetyl)-6,
9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydroc
yclopenta[a]phenanthren-17-yl] propanoate"
},
{
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 "propanoic acid
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloro-1-oxoethyl)-6,9-difluoro-11-
hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]ph
enanthren-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,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-h
ydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phe
nanthren-17-yl] propanoate"
},
{
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,16S,17R)-17-(2-chloroacetyl)-6,
9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydroc
yclopenta[a]phenanthren-17-yl] propanoate"
},
{
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,16S,17R)-17-(2-chloranylethanoy
l)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,
12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate"
},
{
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 "propionic acid
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydro
xy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenan
thren-17-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/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-
15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,1
5-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BDSYKGHYMJNPAB-LICBFIPMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "484.1828081"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H31ClF2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "485.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C
(=O)CCl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)O[C@@]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)C(=O)CCl"
},
{
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 "484.1828081"
}
},
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 1,
tautomers -1
}
}
}