PC-Compounds ::= {
{
id {
id cid 67304878
},
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
},
element {
f,
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,
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,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32
},
aid2 {
28,
29,
10,
22,
11,
23,
12,
50,
13,
51,
32,
59,
32,
16,
17,
49,
12,
14,
33,
13,
15,
34,
16,
35,
17,
36,
18,
37,
38,
19,
39,
40,
41,
42,
43,
44,
20,
45,
46,
21,
47,
48,
22,
24,
23,
25,
26,
27,
28,
52,
29,
53,
30,
54,
31,
55,
30,
31,
56,
57,
58
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 14,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 13,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 10,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 11,
bottom 17,
below 36,
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
},
conformers {
{
x {
{ 0, 10, 0 },
{ 139885, 10, -4 },
{ 35301, 10, -4 },
{ 104583, 10, -4 },
{ 52622, 10, -4 },
{ 87263, 10, -4 },
{ 75918, 10, -4 },
{ 58597, 10, -4 },
{ 69942, 10, -4 },
{ 43961, 10, -4 },
{ 95923, 10, -4 },
{ 52622, 10, -4 },
{ 87263, 10, -4 },
{ 43961, 10, -4 },
{ 95923, 10, -4 },
{ 61282, 10, -4 },
{ 78602, 10, -4 },
{ 35301, 10, -4 },
{ 104583, 10, -4 },
{ 26641, 10, -4 },
{ 113244, 10, -4 },
{ 26641, 10, -4 },
{ 113244, 10, -4 },
{ 17702, 10, -4 },
{ 122183, 10, -4 },
{ 17702, 10, -4 },
{ 122183, 10, -4 },
{ 8641, 10, -4 },
{ 131244, 10, -4 },
{ 8641, 10, -4 },
{ 131244, 10, -4 },
{ 67258, 10, -4 },
{ 51323, 10, -4 },
{ 95923, 10, -4 },
{ 47252, 10, -4 },
{ 81893, 10, -4 },
{ 50067, 10, -4 },
{ 46082, 10, -4 },
{ 93802, 10, -4 },
{ 89817, 10, -4 },
{ 65267, 10, -4 },
{ 57297, 10, -4 },
{ 82588, 10, -4 },
{ 74617, 10, -4 },
{ 39286, 10, -4 },
{ 31316, 10, -4 },
{ 108569, 10, -4 },
{ 100598, 10, -4 },
{ 69942, 10, -4 },
{ 57991, 10, -4 },
{ 92632, 10, -4 },
{ 17773, 10, -4 },
{ 122111, 10, -4 },
{ 17773, 10, -4 },
{ 122111, 10, -4 },
{ 3284, 10, -4 },
{ 136601, 10, -4 },
{ 67258, 10, -4 },
{ 81287, 10, -4 }
},
y {
{ 33342, 10, -4 },
{ 33342, 10, -4 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 71091, 10, -4 },
{ 71091, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 33447, 10, -4 },
{ 33447, 10, -4 },
{ 12753, 10, -4 },
{ 12753, 10, -4 },
{ 28308, 10, -4 },
{ 28308, 10, -4 },
{ 17892, 10, -4 },
{ 17892, 10, -4 },
{ 66091, 10, -4 },
{ 2235, 10, -3 },
{ 96, 10, -2 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 27023, 10, -4 },
{ 33926, 10, -4 },
{ 33926, 10, -4 },
{ 27023, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 69, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 39646, 10, -4 },
{ 39646, 10, -4 },
{ 6554, 10, -4 },
{ 6554, 10, -4 },
{ 14771, 10, -4 },
{ 14771, 10, -4 },
{ 59891, 10, -4 },
{ 67991, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
28,
29
},
aid2 {
33,
34,
5,
6,
22,
24,
23,
25,
26,
27,
28,
29,
30,
31,
30,
31
}
}
}
}
}
},
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 { 493, 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 9
},
{
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
81000000000000914000001F00100800000C14E1980F300E82C006008802204288000208002020
000888800E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000
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 "(1R)-1-[(2S)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2R)-6-fluo
rochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol;formic acid"
},
{
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 "(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-
[[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino
]ethanol;formic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-
chromen-2-yl]-2-[[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-ch
romen-2-yl]-2-hydroxyethyl]amino]ethanol;formic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R
)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;f
ormic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R)-1-[(2S)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[[
(2R)-2-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]amino]e
thanol;methanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R)-1-[(2S)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2R)-6-fluo
rochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol;formic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H25F2NO4.CH2O2/c23-15-3-7-19-13(9-15)1-5-21(28
-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;2-1-3/h3-4,7-10,17
-18,21-22,25-27H,1-2,5-6,11-12H2;1H,(H,2,3)/t17-,18-,21-,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NHACEVQWPWRSIV-VCVZPGOSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.18064391"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H27F2NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.C(
=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@H]([C@@H]3CCC4=C(O3
)C=CC(=C4)F)O)O.C(=O)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 { 108, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.18064391"
}
},
count {
heavy-atom 32,
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 2,
tautomers -1
}
}
}