PC-Compounds ::= {
{
id {
id cid 71174676
},
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
},
element {
f,
f,
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30
},
aid2 {
27,
28,
8,
20,
9,
21,
10,
50,
11,
51,
12,
13,
22,
10,
14,
31,
11,
15,
32,
12,
33,
13,
34,
35,
36,
37,
38,
16,
39,
40,
17,
41,
42,
18,
43,
44,
19,
45,
46,
20,
23,
21,
24,
25,
26,
47,
48,
49,
27,
52,
28,
53,
29,
54,
30,
55,
29,
30,
56,
57
},
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 14,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 11,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 8,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 9,
bottom 13,
below 34,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 159885, 10, -4 },
{ 55301, 10, -4 },
{ 124583, 10, -4 },
{ 72622, 10, -4 },
{ 107263, 10, -4 },
{ 89942, 10, -4 },
{ 63961, 10, -4 },
{ 115923, 10, -4 },
{ 72622, 10, -4 },
{ 107263, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 63961, 10, -4 },
{ 115923, 10, -4 },
{ 55301, 10, -4 },
{ 124583, 10, -4 },
{ 46641, 10, -4 },
{ 133244, 10, -4 },
{ 46641, 10, -4 },
{ 133244, 10, -4 },
{ 89942, 10, -4 },
{ 37702, 10, -4 },
{ 142183, 10, -4 },
{ 37702, 10, -4 },
{ 142183, 10, -4 },
{ 28641, 10, -4 },
{ 151244, 10, -4 },
{ 28641, 10, -4 },
{ 151244, 10, -4 },
{ 71323, 10, -4 },
{ 115923, 10, -4 },
{ 67252, 10, -4 },
{ 101893, 10, -4 },
{ 85267, 10, -4 },
{ 77297, 10, -4 },
{ 102588, 10, -4 },
{ 94617, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 113803, 10, -4 },
{ 109817, 10, -4 },
{ 59286, 10, -4 },
{ 51316, 10, -4 },
{ 128569, 10, -4 },
{ 120598, 10, -4 },
{ 83742, 10, -4 },
{ 89942, 10, -4 },
{ 96142, 10, -4 },
{ 77991, 10, -4 },
{ 112632, 10, -4 },
{ 37773, 10, -4 },
{ 142111, 10, -4 },
{ 37773, 10, -4 },
{ 142111, 10, -4 },
{ 23284, 10, -4 },
{ 156601, 10, -4 }
},
y {
{ 16618, 10, -4 },
{ 16618, 10, -4 },
{ -3623, 10, -4 },
{ -3623, 10, -4 },
{ -13623, 10, -4 },
{ -13623, 10, -4 },
{ -3623, 10, -4 },
{ 1377, 10, -4 },
{ 1377, 10, -4 },
{ -3623, 10, -4 },
{ -3623, 10, -4 },
{ 1377, 10, -4 },
{ 1377, 10, -4 },
{ 11377, 10, -4 },
{ 11377, 10, -4 },
{ 16377, 10, -4 },
{ 16377, 10, -4 },
{ 11377, 10, -4 },
{ 11377, 10, -4 },
{ 1377, 10, -4 },
{ 1377, 10, -4 },
{ -13623, 10, -4 },
{ 16723, 10, -4 },
{ 16723, 10, -4 },
{ -397, 10, -3 },
{ -397, 10, -3 },
{ 11585, 10, -4 },
{ 11585, 10, -4 },
{ 1169, 10, -4 },
{ 1169, 10, -4 },
{ 5627, 10, -4 },
{ -7123, 10, -4 },
{ -6723, 10, -4 },
{ -6723, 10, -4 },
{ 6126, 10, -4 },
{ 6126, 10, -4 },
{ 6126, 10, -4 },
{ 6126, 10, -4 },
{ 103, 10, -2 },
{ 17203, 10, -4 },
{ 17203, 10, -4 },
{ 103, 10, -2 },
{ 21126, 10, -4 },
{ 21126, 10, -4 },
{ 21126, 10, -4 },
{ 21126, 10, -4 },
{ -13623, 10, -4 },
{ -19823, 10, -4 },
{ -13623, 10, -4 },
{ -16723, 10, -4 },
{ -16723, 10, -4 },
{ 22923, 10, -4 },
{ 22923, 10, -4 },
{ -1017, 10, -3 },
{ -1017, 10, -3 },
{ -1952, 10, -4 },
{ -1952, 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 {
8,
9,
10,
11,
18,
18,
19,
19,
20,
21,
23,
24,
25,
26,
27,
28
},
aid2 {
31,
32,
5,
6,
20,
23,
21,
24,
25,
26,
27,
28,
29,
30,
29,
30
}
}
}
}
}
},
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 { 509, 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 "2021.10.14"
},
value ival 7
},
{
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 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 "2021.10.14"
},
value binary '00000371E07A39800000000000000000000000000000000000003468
81000000000000914000001F00000800000C14E1980E3206830006008002204200000208002020
000888000E08880F362284B11A867820A6C0119BA80790C0F00E00000000000800000000000000
100000000000000000'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 "(1R)-1-[(2S)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2R)-6-fluo
rochroman-2-yl]-2-hydroxy-ethyl]-methyl-amino]ethanol"
},
{
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 "(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]-meth
ylamino]ethanol"
},
{
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 "(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]-methylamino]ethanol"
},
{
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 "(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]-methylamino]et
hanol"
},
{
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 "(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]-methyl
-amino]ethanol"
},
{
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 "(1R)-1-[(2S)-6-fluorochroman-2-yl]-2-[[(2R)-2-[(2R)-6-fluo
rochroman-2-yl]-2-hydroxy-ethyl]-methyl-amino]ethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H27F2NO4/c1-26(12-18(27)22-6-2-14-10-16(24)4-8
-20(14)29-22)13-19(28)23-7-3-15-11-17(25)5-9-21(15)30-23/h4-5,8-11,18-19,22-23
,27-28H,2-3,6-7,12-13H2,1H3/t18-,19-,22-,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HQWXOZYWGMMFQJ-NNLJWKLDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "419.19081467"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H27F2NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CC(C1CCC2=C(O1)C=CC(=C2)F)O)CC(C3CCC4=C(O3)C=CC(=C4)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C[C@H]([C@H]1CCC2=C(O1)C=CC(=C2)F)O)C[C@H]([C@@H]3CCC4=
C(O3)C=CC(=C4)F)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 622, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.19081467"
}
},
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
}
}
}