PC-Compounds ::= {
{
id {
id cid 71219385
},
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
},
element {
f,
f,
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,
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,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
29,
30
},
aid2 {
28,
29,
9,
21,
10,
22,
11,
48,
12,
49,
27,
55,
15,
16,
47,
11,
13,
31,
12,
14,
32,
15,
33,
16,
34,
17,
35,
36,
18,
37,
38,
39,
40,
41,
42,
19,
43,
44,
20,
45,
46,
21,
23,
22,
24,
25,
26,
27,
50,
29,
51,
28,
52,
30,
53,
28,
30,
54
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 11,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 14,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 15,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 16,
bottom 10,
below 34,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 159962, 10, -4 },
{ 5492, 10, -3 },
{ 124583, 10, -4 },
{ 72583, 10, -4 },
{ 107224, 10, -4 },
{ 2, 10, 0 },
{ 89942, 10, -4 },
{ 63981, 10, -4 },
{ 115942, 10, -4 },
{ 72622, 10, -4 },
{ 107263, 10, -4 },
{ 63981, 10, -4 },
{ 115981, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 5492, 10, -3 },
{ 12466, 10, -3 },
{ 45981, 10, -4 },
{ 133301, 10, -4 },
{ 45981, 10, -4 },
{ 133262, 10, -4 },
{ 3732, 10, -3 },
{ 142261, 10, -4 },
{ 3732, 10, -3 },
{ 142181, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 151302, 10, -4 },
{ 151262, 10, -4 },
{ 7135, 10, -3 },
{ 12332, 10, -3 },
{ 6724, 10, -3 },
{ 11262, 10, -3 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 113882, 10, -4 },
{ 109871, 10, -4 },
{ 85305, 10, -4 },
{ 77334, 10, -4 },
{ 102625, 10, -4 },
{ 94655, 10, -4 },
{ 58856, 10, -4 },
{ 50874, 10, -4 },
{ 128664, 10, -4 },
{ 120693, 10, -4 },
{ 89918, 10, -4 },
{ 77941, 10, -4 },
{ 112581, 10, -4 },
{ 3732, 10, -3 },
{ 142213, 10, -4 },
{ 3732, 10, -3 },
{ 142086, 10, -4 },
{ 156607, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -6352, 10, -4 },
{ 13311, 10, -4 },
{ -6699, 10, -4 },
{ -6794, 10, -4 },
{ -16594, 10, -4 },
{ -16727, 10, -4 },
{ 13648, 10, -4 },
{ -666, 10, -3 },
{ -156, 10, -3 },
{ -1761, 10, -4 },
{ -6594, 10, -4 },
{ -6727, 10, -4 },
{ 8856, 10, -4 },
{ 8239, 10, -4 },
{ -1627, 10, -4 },
{ -1694, 10, -4 },
{ 13994, 10, -4 },
{ 13206, 10, -4 },
{ 8648, 10, -4 },
{ 8173, 10, -4 },
{ -1352, 10, -4 },
{ -1827, 10, -4 },
{ 13648, 10, -4 },
{ 13485, 10, -4 },
{ -6352, 10, -4 },
{ -7208, 10, -4 },
{ 8648, 10, -4 },
{ -1352, 10, -4 },
{ 8311, 10, -4 },
{ -2105, 10, -4 },
{ 2675, 10, -4 },
{ 2461, 10, -4 },
{ -9673, 10, -4 },
{ -9848, 10, -4 },
{ 7795, 10, -4 },
{ 14693, 10, -4 },
{ 14074, 10, -4 },
{ 7186, 10, -4 },
{ 3107, 10, -4 },
{ 3138, 10, -4 },
{ 304, 10, -3 },
{ 3071, 10, -4 },
{ 18785, 10, -4 },
{ 18692, 10, -4 },
{ 1794, 10, -3 },
{ 17971, 10, -4 },
{ -1286, 10, -3 },
{ -19714, 10, -4 },
{ -19848, 10, -4 },
{ 19848, 10, -4 },
{ 19684, 10, -4 },
{ -12552, 10, -4 },
{ -13408, 10, -4 },
{ -5246, 10, -4 },
{ 19848, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
19,
19,
20,
20,
21,
22,
23,
24,
25,
26,
27,
29
},
aid2 {
31,
32,
5,
6,
21,
23,
22,
24,
25,
26,
27,
29,
28,
30,
28,
30
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 558, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07A39800000000000000000000000000000000000003468
81000000000000914000001F00100800000C14E1980E300682C006008002204200000208002020
000888800E08880F362286B11A867820A6D0119BB807D0C0F00E01000100000800000200020000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluorochroman-2-y
l]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]chroman-6-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydr
o-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-1
-benzopyran-6-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2<
I>S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-
hydroxyethyl]-3,4-dihydro-2H-chromen-6-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydr
o-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chrome
n-6-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-7-fluoranyl-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluoranyl-3,4-
dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]amino]-1-oxidanyl-ethyl]-3,4-dihydro
-2H-chromen-6-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-7-fluoro-2-[(1S)-2-[[(2S)-2-[(2S)-6-fluorochroman-2-y
l]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]chroman-6-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H25F2NO5/c23-14-3-6-19-12(7-14)1-4-20(29-19)17
(27)10-25-11-18(28)21-5-2-13-8-16(26)15(24)9-22(13)30-21/h3,6-9,17-18,20-21,25
-28H,1-2,4-5,10-11H2/t17-,18-,20-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UBEDSJCEAUXHQL-JYAXBFRTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "421.17007922"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H25F2NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=CC(=C(C=C2OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=CC(=C(C=C2O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=
CC(=C4)F)O)O)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 912, 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 "421.17007922"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}