PC-Compounds ::= {
{
id {
id cid 71219386
},
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
},
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,
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,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
31
},
aid2 {
27,
30,
9,
20,
14,
23,
10,
50,
16,
53,
21,
57,
13,
18,
48,
10,
11,
15,
13,
32,
12,
33,
34,
19,
35,
36,
37,
38,
16,
17,
39,
40,
41,
42,
18,
43,
21,
44,
45,
46,
47,
20,
24,
25,
22,
49,
23,
26,
29,
27,
51,
28,
52,
30,
54,
28,
56,
31,
55,
31,
58
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 10,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 13,
bottom 9,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 17,
bottom 16,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 18,
bottom 14,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 22,
bottom 17,
below 49,
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,
56,
57,
58
},
conformers {
{
x {
{ 146374, 10, -4 },
{ 2, 10, 0 },
{ 125923, 10, -4 },
{ 55301, 10, -4 },
{ 107263, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 89942, 10, -4 },
{ 115923, 10, -4 },
{ 107263, 10, -4 },
{ 110923, 10, -4 },
{ 115923, 10, -4 },
{ 98602, 10, -4 },
{ 63961, 10, -4 },
{ 115923, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 81282, 10, -4 },
{ 125923, 10, -4 },
{ 130923, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 130991, 10, -4 },
{ 141338, 10, -4 },
{ 37702, 10, -4 },
{ 141407, 10, -4 },
{ 146616, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 101893, 10, -4 },
{ 106174, 10, -4 },
{ 106174, 10, -4 },
{ 117, 10, -1 },
{ 110097, 10, -4 },
{ 102588, 10, -4 },
{ 94617, 10, -4 },
{ 71323, 10, -4 },
{ 109723, 10, -4 },
{ 115923, 10, -4 },
{ 122123, 10, -4 },
{ 67252, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 85267, 10, -4 },
{ 77297, 10, -4 },
{ 89942, 10, -4 },
{ 60671, 10, -4 },
{ 112632, 10, -4 },
{ 12783, 10, -3 },
{ 144376, 10, -4 },
{ 77991, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 152816, 10, -4 },
{ 60671, 10, -4 },
{ 23284, 10, -4 }
},
y {
{ 2664, 10, -3 },
{ 6701, 10, -4 },
{ -854, 10, -3 },
{ -1354, 10, -3 },
{ -2354, 10, -3 },
{ -2354, 10, -3 },
{ 1646, 10, -3 },
{ -1354, 10, -3 },
{ -854, 10, -3 },
{ -1354, 10, -3 },
{ 12, 10, -3 },
{ 878, 10, -3 },
{ -854, 10, -3 },
{ -854, 10, -3 },
{ -1854, 10, -3 },
{ -1354, 10, -3 },
{ 146, 10, -3 },
{ -854, 10, -3 },
{ 878, 10, -3 },
{ 12, 10, -3 },
{ 646, 10, -3 },
{ 146, 10, -3 },
{ -854, 10, -3 },
{ 1788, 10, -3 },
{ -4, 10, -3 },
{ 6806, 10, -4 },
{ 17961, 10, -4 },
{ 894, 10, -3 },
{ -13887, 10, -4 },
{ 1668, 10, -4 },
{ -8748, 10, -4 },
{ -1664, 10, -3 },
{ 4105, 10, -4 },
{ -3865, 10, -4 },
{ 14886, 10, -4 },
{ 10901, 10, -4 },
{ -3791, 10, -4 },
{ -3791, 10, -4 },
{ -429, 10, -3 },
{ -1854, 10, -3 },
{ -2474, 10, -3 },
{ -1854, 10, -3 },
{ -1664, 10, -3 },
{ 383, 10, -4 },
{ 7286, 10, -4 },
{ -3791, 10, -4 },
{ -3791, 10, -4 },
{ -1974, 10, -3 },
{ 956, 10, -3 },
{ -2664, 10, -3 },
{ 23213, 10, -4 },
{ -5445, 10, -4 },
{ -2664, 10, -3 },
{ 13006, 10, -4 },
{ -20086, 10, -4 },
{ 8916, 10, -4 },
{ 1956, 10, -3 },
{ -11869, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
14,
16,
19,
19,
20,
21,
22,
22,
23,
24,
25,
26,
27,
29,
30
},
aid2 {
15,
5,
39,
6,
20,
24,
25,
7,
23,
26,
29,
27,
28,
30,
28,
31,
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 { 6, 10, 2 }
},
{
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
81000000000000914000001F00100800000C54E1980E320682C006008002204200000208002020
000888800E08880F372284B11A867820A7D0119BB807D0D0F20E00000000000800000000000000
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 "(2S,4R)-6-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methy
l-chroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]chroman-4-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 "(2S,4R)-6-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methy
l-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-
dihydro-2H-1-benzopyran-4-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-6-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methyl-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]a
mino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-4-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-6-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methy
l-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2
H-chromen-4-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-6-fluoranyl-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoranyl-2
-methyl-3,4-dihydrochromen-2-yl]-2-oxidanyl-ethyl]amino]-1-oxidanyl-ethyl]-3,4
-dihydro-2H-chromen-4-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-6-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methy
l-chroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]chroman-4-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/C23H27F2NO5/c1-23(7-6-13-8-14(24)2-4-19(13)31-23)
22(29)12-26-11-18(28)21-10-17(27)16-9-15(25)3-5-20(16)30-21/h2-5,8-9,17-18,21-
22,26-29H,6-7,10-12H2,1H3/t17-,18+,21+,22+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YKKKVKLTIKCBHA-KSPOJXDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 21, 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 "435.18572929"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H27F2NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CCC2=C(O1)C=CC(=C2)F)C(CNCC(C3CC(C4=C(O3)C=CC(=C4)F)O)
O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@]1(CCC2=C(O1)C=CC(=C2)F)[C@H](CNC[C@@H]([C@@H]3C[C@H]
(C4=C(O3)C=CC(=C4)F)O)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 { 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 "435.18572929"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}