PC-Compounds ::= {
{
id {
id cid 71219383
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32
},
aid2 {
30,
33,
10,
23,
11,
25,
12,
54,
14,
55,
17,
59,
32,
62,
16,
18,
53,
12,
13,
20,
14,
15,
21,
16,
34,
17,
35,
36,
18,
37,
19,
38,
39,
40,
41,
22,
42,
43,
44,
24,
45,
46,
47,
48,
49,
50,
51,
52,
23,
26,
27,
25,
28,
29,
30,
56,
31,
57,
32,
58,
33,
60,
31,
61,
33
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 10,
above 3,
top 13,
bottom 12,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 14,
bottom 15,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 16,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 18,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 22,
bottom 13,
below 42,
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,
59,
60,
61,
62
},
conformers {
{
x {
{ 2, 10, 0 },
{ 135482, 10, -4 },
{ 55301, 10, -4 },
{ 117622, 10, -4 },
{ 78962, 10, -4 },
{ 108962, 10, -4 },
{ 55301, 10, -4 },
{ 117743, 10, -4 },
{ 88962, 10, -4 },
{ 63961, 10, -4 },
{ 108962, 10, -4 },
{ 73962, 10, -4 },
{ 63961, 10, -4 },
{ 103962, 10, -4 },
{ 100301, 10, -4 },
{ 78962, 10, -4 },
{ 55301, 10, -4 },
{ 93962, 10, -4 },
{ 100301, 10, -4 },
{ 68962, 10, -4 },
{ 113962, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 108962, 10, -4 },
{ 117622, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 108801, 10, -4 },
{ 126722, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 117781, 10, -4 },
{ 126802, 10, -4 },
{ 80162, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 100862, 10, -4 },
{ 94195, 10, -4 },
{ 98181, 10, -4 },
{ 80038, 10, -4 },
{ 73135, 10, -4 },
{ 60671, 10, -4 },
{ 95038, 10, -4 },
{ 88135, 10, -4 },
{ 98181, 10, -4 },
{ 94195, 10, -4 },
{ 63592, 10, -4 },
{ 72062, 10, -4 },
{ 74331, 10, -4 },
{ 108592, 10, -4 },
{ 117062, 10, -4 },
{ 119331, 10, -4 },
{ 92061, 10, -4 },
{ 85162, 10, -4 },
{ 115162, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 103396, 10, -4 },
{ 60671, 10, -4 },
{ 132055, 10, -4 },
{ 23284, 10, -4 },
{ 112361, 10, -4 }
},
y {
{ -17805, 10, -4 },
{ 28386, 10, -4 },
{ -38046, 10, -4 },
{ -2065, 10, -4 },
{ -41706, 10, -4 },
{ -24386, 10, -4 },
{ -8046, 10, -4 },
{ 38627, 10, -4 },
{ -24386, 10, -4 },
{ -33046, 10, -4 },
{ -7065, 10, -4 },
{ -33046, 10, -4 },
{ -23046, 10, -4 },
{ -15726, 10, -4 },
{ -2065, 10, -4 },
{ -24386, 10, -4 },
{ -18046, 10, -4 },
{ -15726, 10, -4 },
{ 7935, 10, -4 },
{ -41706, 10, -4 },
{ -15726, 10, -4 },
{ -23046, 10, -4 },
{ -33046, 10, -4 },
{ 12935, 10, -4 },
{ 7935, 10, -4 },
{ -177, 10, -2 },
{ -38393, 10, -4 },
{ 2335, 10, -3 },
{ 13003, 10, -4 },
{ -22838, 10, -4 },
{ -33254, 10, -4 },
{ 28627, 10, -4 },
{ 23419, 10, -4 },
{ -33046, 10, -4 },
{ -24123, 10, -4 },
{ -1722, 10, -3 },
{ -21095, 10, -4 },
{ -989, 10, -4 },
{ -7892, 10, -4 },
{ -1828, 10, -3 },
{ -22265, 10, -4 },
{ -14946, 10, -4 },
{ -962, 10, -3 },
{ -13605, 10, -4 },
{ 13761, 10, -4 },
{ 6858, 10, -4 },
{ -44806, 10, -4 },
{ -47076, 10, -4 },
{ -38606, 10, -4 },
{ -18826, 10, -4 },
{ -21095, 10, -4 },
{ -12626, 10, -4 },
{ -29755, 10, -4 },
{ -41706, 10, -4 },
{ -24386, 10, -4 },
{ -115, 10, -2 },
{ -44592, 10, -4 },
{ 26387, 10, -4 },
{ -4946, 10, -4 },
{ 9841, 10, -4 },
{ -36375, 10, -4 },
{ 41706, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
14,
17,
22,
22,
23,
24,
24,
25,
26,
27,
28,
29,
30,
32
},
aid2 {
20,
21,
5,
6,
7,
23,
26,
27,
25,
28,
29,
30,
31,
32,
33,
31,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 675, 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 5
},
{
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
000888800E08880F372286B11A867820A7D0119BB807D0D0F20E01000100000800000200020000
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,4R)-6-fluoro-4-hydro
xy-2-methyl-chroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]-2-methyl-chr
oman-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,4R)-6-fluoro-4-hydro
xy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]-1-hydroxye
thyl]-2-methyl-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,4R)-6-fluoro-4-hydroxy-2-methyl-3,4-dihydrochromen-2-yl]-2-hydr
oxyethyl]amino]-1-hydroxyethyl]-2-methyl-3,4-dihydrochromen-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,4R)-6-fluoro-4-hydro
xy-2-methyl-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-2-m
ethyl-3,4-dihydrochromen-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,4R)-6-fluoranyl-2
-methyl-4-oxidanyl-3,4-dihydrochromen-2-yl]-2-oxidanyl-ethyl]amino]-1-oxidanyl
-ethyl]-2-methyl-3,4-dihydrochromen-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,4R)-6-fluoro-4-hydro
xy-2-methyl-chroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]-2-methyl-chr
oman-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/C24H29F2NO6/c1-23(6-5-13-7-17(28)16(26)9-20(13)33
-23)21(30)11-27-12-22(31)24(2)10-18(29)15-8-14(25)3-4-19(15)32-24/h3-4,7-9,18,
21-22,27-31H,5-6,10-12H2,1-2H3/t18-,21+,22+,23-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NQCFKNXZDGLMAE-XNQICQOHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 19, 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 "465.19629397"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H29F2NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CCC2=CC(=C(C=C2O1)F)O)C(CNCC(C3(CC(C4=C(O3)C=CC(=C4)F)
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 "C[C@@]1(CCC2=CC(=C(C=C2O1)F)O)[C@H](CNC[C@@H]([C@@]3(C[C@H
](C4=C(O3)C=CC(=C4)F)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 { 111, 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 "465.19629397"
}
},
count {
heavy-atom 33,
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
}
}
}