PC-Compounds ::= {
{
id {
id cid 71175143
},
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
},
element {
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
31
},
aid2 {
4,
8,
25,
28,
30,
9,
10,
20,
15,
22,
13,
48,
11,
12,
10,
11,
32,
14,
33,
34,
35,
13,
36,
37,
15,
38,
17,
39,
40,
16,
41,
18,
42,
43,
19,
44,
45,
21,
46,
47,
20,
23,
24,
22,
26,
27,
28,
49,
29,
50,
52,
30,
51,
31,
53,
29,
54,
31,
55
},
order {
single,
single,
triple,
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,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 9,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 12,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 16,
bottom 13,
below 41,
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
},
conformers {
{
x {
{ 88448, 10, -4 },
{ 2, 10, 0 },
{ 96268, 10, -4 },
{ 81757, 10, -4 },
{ 55301, 10, -4 },
{ 79828, 10, -4 },
{ 71693, 10, -4 },
{ 83448, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 73667, 10, -4 },
{ 87516, 10, -4 },
{ 81638, 10, -4 },
{ 63961, 10, -4 },
{ 85705, 10, -4 },
{ 95651, 10, -4 },
{ 55301, 10, -4 },
{ 99718, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 9384, 10, -3 },
{ 83895, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 98394, 10, -4 },
{ 98223, 10, -4 },
{ 77643, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 92166, 10, -4 },
{ 81806, 10, -4 },
{ 65493, 10, -4 },
{ 71323, 10, -4 },
{ 67467, 10, -4 },
{ 73019, 10, -4 },
{ 91823, 10, -4 },
{ 92656, 10, -4 },
{ 79116, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 77252, 10, -4 },
{ 101666, 10, -4 },
{ 95218, 10, -4 },
{ 59286, 10, -4 },
{ 51316, 10, -4 },
{ 104025, 10, -4 },
{ 104858, 10, -4 },
{ 68049, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 104396, 10, -4 },
{ 10456, 10, -3 },
{ 71485, 10, -4 },
{ 23284, 10, -4 },
{ 78143, 10, -4 }
},
y {
{ 28312, 10, -4 },
{ 51918, 10, -4 },
{ -52023, 10, -4 },
{ 35744, 10, -4 },
{ 31676, 10, -4 },
{ -14799, 10, -4 },
{ 3472, 10, -4 },
{ 19652, 10, -4 },
{ 31676, 10, -4 },
{ 36676, 10, -4 },
{ 21731, 10, -4 },
{ 10516, 10, -4 },
{ 2426, 10, -4 },
{ 46676, 10, -4 },
{ -6709, 10, -4 },
{ -7754, 10, -4 },
{ 51676, 10, -4 },
{ -1689, 10, -3 },
{ 46676, 10, -4 },
{ 36676, 10, -4 },
{ -2498, 10, -3 },
{ -23935, 10, -4 },
{ 52023, 10, -4 },
{ 3133, 10, -3 },
{ 29358, 10, -4 },
{ -34429, 10, -4 },
{ -32266, 10, -4 },
{ 46884, 10, -4 },
{ 36468, 10, -4 },
{ -42903, 10, -4 },
{ -41814, 10, -4 },
{ 27047, 10, -4 },
{ 40926, 10, -4 },
{ 21731, 10, -4 },
{ 15565, 10, -4 },
{ 6057, 10, -4 },
{ 13984, 10, -4 },
{ 809, 10, -3 },
{ 456, 10, -2 },
{ 52502, 10, -4 },
{ -5821, 10, -4 },
{ -6254, 10, -4 },
{ -1569, 10, -4 },
{ 56426, 10, -4 },
{ 56426, 10, -4 },
{ -2135, 10, -3 },
{ -13423, 10, -4 },
{ -1544, 10, -4 },
{ 58223, 10, -4 },
{ 2513, 10, -3 },
{ -35006, 10, -4 },
{ 30006, 10, -4 },
{ -31547, 10, -4 },
{ 33348, 10, -4 },
{ -46816, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
13,
15,
19,
19,
20,
21,
21,
22,
23,
24,
26,
27,
28,
30
},
aid2 {
32,
33,
7,
41,
20,
23,
24,
22,
26,
27,
28,
29,
30,
31,
29,
31
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 716, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 4
},
{
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 '00000371E07A39820000000000000000000000000001600000003468
81000000000000914000001F08008820000C14E1980E3006820007008002204200000208002020
000888000E08880F362284B11A867820A6C0119BA80790C0F00E00000000000800000000000000
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 "(1S)-1-[(2S)-6-fluorochroman-2-yl]-2-[(5R)-5-[(2R)-6-fluor
ochroman-2-yl]-2-methylidyne-1,3,2lambda5-oxazaphospholidin-3-yl]ethanol"
},
{
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 "(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-
[(5R)-5-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylidyne-1,3,2la
mbda5-oxazaphospholidin-3-yl]ethanol"
},
{
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 "(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-
chromen-2-yl]-2-[(5R)-5-[(2R)-6-fluoro-3,4-dihydro-2H-chr
omen-2-yl]-2-methylidyne-1,3,2λ5-oxazaphospholidin-3-yl]etha
nol"
},
{
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 "(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(5R)
-5-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-methylidyne-1,3,2lambda5-oxaz
aphospholidin-3-yl]ethanol"
},
{
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 "(1S)-1-[(2S)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[(
5R)-5-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-methylidyne-1,3,2lambda
5-oxazaphospholidin-3-yl]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 "(1S)-1-[(2S)-6-fluorochroman-2-yl]-2-[(5R)-5-[(2R)-6-fluor
ochroman-2-yl]-2-methylidyne-1,3,2lambda5-oxazaphospholidin-3-yl]ethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H24F2NO4P/c1-31-26(12-18(27)21-6-2-14-10-16(24
)4-8-19(14)28-21)13-23(30-31)22-7-3-15-11-17(25)5-9-20(15)29-22/h1,4-5,8-11,18
,21-23,27H,2-3,6-7,12-13H2/t18-,21-,22+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SHAUUUZHZHJTGA-XSEFMFLKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "447.14110157"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24F2NO4P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C#P1N(CC(O1)C2CCC3=C(O2)C=CC(=C3)F)CC(C4CCC5=C(O4)C=CC(=C5
)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C#P1N(C[C@@H](O1)[C@H]2CCC3=C(O2)C=CC(=C3)F)C[C@@H]([C@@H]
4CCC5=C(O4)C=CC(=C5)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 "2021.05.07"
},
value fval { 512, 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 "447.14110157"
}
},
count {
heavy-atom 31,
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
}
}
}