PC-Compounds ::= {
{
id {
id cid 68755096
},
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
},
element {
f,
f,
o,
o,
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,
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,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
34
},
aid2 {
30,
31,
12,
24,
13,
25,
14,
53,
15,
54,
34,
61,
35,
62,
34,
35,
18,
19,
52,
14,
16,
36,
15,
17,
37,
18,
38,
19,
39,
20,
40,
41,
21,
42,
43,
44,
45,
46,
47,
22,
48,
49,
23,
50,
51,
24,
26,
25,
27,
28,
29,
30,
55,
31,
56,
32,
57,
33,
58,
32,
33,
59,
60,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 14,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 17,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 12,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 13,
bottom 19,
below 39,
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
},
conformers {
{
x {
{ 0, 10, 0 },
{ 139885, 10, -4 },
{ 35301, 10, -4 },
{ 104583, 10, -4 },
{ 52622, 10, -4 },
{ 87263, 10, -4 },
{ 56952, 10, -4 },
{ 82933, 10, -4 },
{ 65612, 10, -4 },
{ 74272, 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 },
{ 65612, 10, -4 },
{ 74272, 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 },
{ 51582, 10, -4 },
{ 88302, 10, -4 }
},
y {
{ 33342, 10, -4 },
{ 33342, 10, -4 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 74871, 10, -4 },
{ 69871, 10, -4 },
{ 59871, 10, -4 },
{ 84871, 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 },
{ 69871, 10, -4 },
{ 74871, 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 },
{ 71771, 10, -4 },
{ 72971, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
22,
22,
23,
23,
24,
25,
26,
27,
28,
29,
30,
31
},
aid2 {
36,
37,
5,
6,
24,
26,
25,
27,
28,
29,
30,
31,
32,
33,
32,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 555, 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 11
},
{
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 5
},
{
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 7
},
{
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 '00000371E07A3D800000000000000000000000000000000000003468
81000000000000914000001F00100800000C14E1980E300E82C00600880220D208020208002020
000888804E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000
100000000000000000'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 "(1R)-1-[(2R)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2S)-6-fluo
rochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol;oxalic acid"
},
{
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 "(1R)-1-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-
[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino
]ethanol;oxalic acid"
},
{
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 "(1R)-1-[(2R)-6-fluoro-3,4-dihydro-2H-
chromen-2-yl]-2-[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-ch
romen-2-yl]-2-hydroxyethyl]amino]ethanol;oxalic acid"
},
{
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 "(1R)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R
)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;o
xalic acid"
},
{
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 "ethanedioic
acid;(1R)-1-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2S)-6
-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]amino]ethanol"
},
{
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 "(1R)-1-[(2R)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2S)-6-fluo
rochroman-2-yl]-2-hydroxy-ethyl]amino]ethanol;oxalic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H25F2NO4.C2H2O4/c23-15-3-7-19-13(9-15)1-5-21(2
8-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;3-1(4)2(5)6/h3-4,
7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;(H,3,4)(H,5,6)/t17-,18-,21-,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VDIMACROVWLJGJ-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 "495.17047314"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27F2NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.C(
=O)(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)(C(=O)O)O"
},
{
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 { 146, 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 "495.17047314"
}
},
count {
heavy-atom 35,
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
}
}
}