PC-Compounds ::= {
{
id {
id cid 73265242
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
27,
12,
11,
28,
18,
22,
28,
30,
9,
11,
15,
19,
10,
13,
34,
12,
17,
35,
14,
22,
16,
18,
14,
36,
37,
23,
38,
18,
39,
40,
21,
24,
25,
20,
41,
42,
43,
44,
45,
21,
46,
47,
26,
27,
48,
49,
50,
51,
52,
53,
29,
54,
30,
55,
56,
57,
31,
30,
58,
32,
59,
60,
33,
61,
62,
63,
64,
65
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 15,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 17,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 8,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 16,
bottom 10,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 13,
bottom 23,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 21,
bottom 24,
below 25,
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
},
conformers {
{
x {
{ 108722, 10, -4 },
{ 50182, 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 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 65271, 10, -4 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 5661, 10, -3 },
{ 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 },
{ 82415, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 74996, 10, -4 },
{ 6548, 10, -3 },
{ 5806, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 92046, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 99229, 10, -4 },
{ 105429, 10, -4 },
{ 99229, 10, -4 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 38361, 10, -4 },
{ 381, 10, -2 },
{ 97146, 10, -4 },
{ 105074, 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 }
},
y {
{ 9845, 10, -4 },
{ -3187, 10, -4 },
{ 11716, 10, -4 },
{ 4153, 10, -4 },
{ 17193, 10, -4 },
{ 24568, 10, -4 },
{ -3137, 10, -3 },
{ -847, 10, -4 },
{ -10847, 10, -4 },
{ -15847, 10, -4 },
{ 22, 10, -2 },
{ -10847, 10, -4 },
{ -13894, 10, -4 },
{ -5847, 10, -4 },
{ 4153, 10, -4 },
{ -15915, 10, -4 },
{ -26262, 10, -4 },
{ -847, 10, -4 },
{ 9153, 10, -4 },
{ -3154, 10, -3 },
{ -26331, 10, -4 },
{ 8064, 10, -4 },
{ -5847, 10, -4 },
{ -6492, 10, -4 },
{ -10275, 10, -4 },
{ -31829, 10, -4 },
{ 3981, 10, -4 },
{ 21494, 10, -4 },
{ -15554, 10, -4 },
{ -26404, 10, -4 },
{ 28198, 10, -4 },
{ 25124, 10, -4 },
{ 31829, 10, -4 },
{ -19299, 10, -4 },
{ -2004, 10, -3 },
{ -19563, 10, -4 },
{ -16987, 10, -4 },
{ -1137, 10, -3 },
{ 8902, 10, -4 },
{ 8902, 10, -4 },
{ -32066, 10, -4 },
{ -25107, 10, -4 },
{ 9153, 10, -4 },
{ 15353, 10, -4 },
{ 9153, 10, -4 },
{ -36299, 10, -4 },
{ -36268, 10, -4 },
{ -12047, 10, -4 },
{ -5847, 10, -4 },
{ 353, 10, -4 },
{ -4417, 10, -4 },
{ -65, 10, -3 },
{ -8568, 10, -4 },
{ -4076, 10, -4 },
{ -38029, 10, -4 },
{ -1153, 10, -4 },
{ -334, 10, -4 },
{ -12392, 10, -4 },
{ 32007, 10, -4 },
{ 33678, 10, -4 },
{ 21316, 10, -4 },
{ 19645, 10, -4 },
{ 36429, 10, -4 },
{ 35985, 10, -4 },
{ 27228, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
8,
9,
10,
11,
12,
14,
16
},
aid2 {
19,
34,
35,
3,
2,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 987, 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 0
},
{
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 6
},
{
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 '00000371F07839000400000000000000000000000001800000003060
80000000000060C00000001B02000000000F478080400208000004008802A0D208020000002000
000808014002484000120101040200000480000801838ACAF0AF80000000000000008000040000
20000180000C000000'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 "[(8R,9R,10S,13S,14R,16R,17R)-17-(2-chloroacetyl)-9-fluoro-
10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenan
thren-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 "2021.05.07"
},
value sval "butanoic acid
[(8R,9R,10S,13S,14R,16R,17R)-17-(2-chloro-1-oxoethyl)-9-fluoro-10,13,16-trime
thyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]
ester"
},
{
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 "[(8R,9R,10S,13S,14R,16<
I>R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo
-7,8,12,14,15,16-hexahydro-6H-cyclopenta[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 "2021.05.07"
},
value sval "[(8R,9R,10S,13S,14R,16R,17R)-17-(2-chloroacetyl)-9-fluoro-
10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenan
thren-17-yl] butanoate"
},
{
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 "[(8R,9R,10S,13S,14R,16R,17R)-17-(2-chloranylethanoyl)-9-fl
uoranyl-10,13,16-trimethyl-3,11-bis(oxidanylidene)-7,8,12,14,15,16-hexahydro-6
H-cyclopenta[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 "2021.05.07"
},
value sval "butyric acid
[(8R,9R,10S,13S,14R,16R,17R)-17-(2-chloroacetyl)-9-fluoro-3,11-diketo-10,13,1
6-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)1
1-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,
18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23+,24+,25+,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FBRAWBYQGRLCEK-DPZXCMPBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "478.1922300"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32ClFO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(
=O)CCl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)O[C@@]1([C@@H](C[C@H]2[C@@]1(CC(=O)[C@]3([C@@H]2CC
C4=CC(=O)C=C[C@@]43C)F)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 "2021.05.07"
},
value fval { 775, 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 "478.1922300"
}
},
count {
heavy-atom 33,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}