PC-Compounds ::= {
{
id {
id cid 16752
},
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
},
element {
f,
o,
o,
o,
o,
o,
o,
n,
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,
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,
2,
3,
3,
4,
5,
5,
6,
7,
8,
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,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
32,
32,
33,
33,
34,
34,
35,
36
},
aid2 {
12,
13,
58,
17,
60,
23,
28,
31,
30,
31,
35,
36,
10,
13,
15,
20,
11,
14,
37,
12,
19,
38,
17,
18,
16,
23,
16,
39,
40,
17,
41,
42,
24,
43,
44,
22,
25,
26,
21,
45,
46,
47,
48,
49,
22,
50,
51,
27,
28,
52,
53,
54,
55,
56,
57,
29,
59,
30,
61,
62,
63,
30,
64,
32,
33,
34,
35,
65,
36,
66,
67,
68
},
order {
single,
single,
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 19,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 9,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 14,
bottom 24,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 12,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 22,
bottom 25,
below 26,
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
},
conformers {
{
x {
{ 50182, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 100622, 10, -4 },
{ 98566, 10, -4 },
{ 2, 10, 0 },
{ 88409, 10, -4 },
{ 121839, 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 },
{ 91493, 10, -4 },
{ 99229, 10, -4 },
{ 44163, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 90465, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 97538, 10, -4 },
{ 105638, 10, -4 },
{ 10461, 10, -3 },
{ 114766, 10, -4 },
{ 11271, 10, -3 },
{ 122867, 10, -4 },
{ 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 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 99229, 10, -4 },
{ 105429, 10, -4 },
{ 99229, 10, -4 },
{ 50005, 10, -4 },
{ 42087, 10, -4 },
{ 3832, 10, -3 },
{ 84476, 10, -4 },
{ 38361, 10, -4 },
{ 4795, 10, -3 },
{ 381, 10, -2 },
{ 87757, 10, -4 },
{ 84502, 10, -4 },
{ 2343, 10, -3 },
{ 9895, 10, -3 },
{ 115404, 10, -4 },
{ 112073, 10, -4 },
{ 128526, 10, -4 }
},
y {
{ -15021, 10, -4 },
{ -118, 10, -4 },
{ -7681, 10, -4 },
{ -7853, 10, -4 },
{ 12041, 10, -4 },
{ -43204, 10, -4 },
{ 26071, 10, -4 },
{ 3958, 10, -3 },
{ -12681, 10, -4 },
{ -22681, 10, -4 },
{ -27681, 10, -4 },
{ -22681, 10, -4 },
{ -9634, 10, -4 },
{ -25728, 10, -4 },
{ -7681, 10, -4 },
{ -17681, 10, -4 },
{ -12681, 10, -4 },
{ -2775, 10, -3 },
{ -38096, 10, -4 },
{ -2681, 10, -4 },
{ -43374, 10, -4 },
{ -38166, 10, -4 },
{ -377, 10, -3 },
{ -17681, 10, -4 },
{ -18326, 10, -4 },
{ -22109, 10, -4 },
{ -43663, 10, -4 },
{ 6177, 10, -4 },
{ -27388, 10, -4 },
{ -38238, 10, -4 },
{ 21988, 10, -4 },
{ 27852, 10, -4 },
{ 37799, 10, -4 },
{ 23769, 10, -4 },
{ 43663, 10, -4 },
{ 29632, 10, -4 },
{ -31133, 10, -4 },
{ -31874, 10, -4 },
{ -31397, 10, -4 },
{ -28821, 10, -4 },
{ -2932, 10, -4 },
{ -2932, 10, -4 },
{ -12158, 10, -4 },
{ -6481, 10, -4 },
{ -439, 10, -2 },
{ -36941, 10, -4 },
{ -2681, 10, -4 },
{ 3519, 10, -4 },
{ -2681, 10, -4 },
{ -48133, 10, -4 },
{ -48103, 10, -4 },
{ -23881, 10, -4 },
{ -17681, 10, -4 },
{ -11481, 10, -4 },
{ -16251, 10, -4 },
{ -12484, 10, -4 },
{ -20402, 10, -4 },
{ 4483, 10, -4 },
{ -1591, 10, -3 },
{ -1481, 10, -4 },
{ -49863, 10, -4 },
{ 11754, 10, -4 },
{ 4479, 10, -4 },
{ -24226, 10, -4 },
{ 4033, 10, -3 },
{ 17602, 10, -4 },
{ 4983, 10, -3 },
{ 27101, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
12,
13,
16,
17,
18,
32,
32,
33,
34
},
aid2 {
35,
36,
20,
37,
38,
1,
2,
24,
3,
25,
33,
34,
35,
36
}
}
}
}
}
},
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 { 104, 10, 1 }
},
{
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 8
},
{
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 2
},
{
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 '00000371F07A39000000000000000000000000000001800000003C60
81000000000060C18000001F00000800000F54E19A063E8892081600A802B0F74C028280203502
2008D821786CD8083672C0B59D86710865C001C8E987FCCCF0CF8000000000000000C000060000
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 "[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydro
xy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenant
hren-17-yl]-2-oxo-ethyl] pyridine-4-carboxylate"
},
{
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 "4-pyridinecarboxylic acid
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimeth
yl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoet
hyl] 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-[(8S,9R,10S,11S,13S,
14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-
3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl
] pyridine-4-carboxylate"
},
{
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-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydro
xy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenant
hren-17-yl]-2-oxoethyl] pyridine-4-carboxylate"
},
{
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-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-t
rimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyc
lopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] pyridine-4-carboxylate"
},
{
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 "isonicotinic acid
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13,16-
trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[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/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(
18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h
6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BQTXJHAJMDGOFI-NJLPOHDGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "497.22136590"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H32FNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "497.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC=NC=
C5)O)C)O)F)C"
},
{
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@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C
@@]2([C@]1(C(=O)COC(=O)C5=CC=NC=C5)O)C)O)F)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 { 114, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "497.22136590"
}
},
count {
heavy-atom 36,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}