PC-Compounds ::= {
{
id {
id cid 71175141
},
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
},
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
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
29,
30,
31
},
aid2 {
8,
26,
28,
30,
9,
21,
11,
22,
10,
26,
12,
48,
13,
15,
10,
14,
32,
13,
33,
12,
16,
34,
15,
35,
36,
37,
17,
38,
39,
40,
41,
18,
42,
43,
19,
44,
45,
20,
46,
47,
21,
23,
22,
24,
25,
27,
28,
49,
30,
50,
29,
51,
31,
52,
29,
53,
31,
54
},
order {
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,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 14,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 9,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 12,
bottom 16,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 15,
bottom 11,
below 35,
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
},
conformers {
{
x {
{ 89942, 10, -4 },
{ 2, 10, 0 },
{ 159885, 10, -4 },
{ 55301, 10, -4 },
{ 124583, 10, -4 },
{ 72622, 10, -4 },
{ 107263, 10, -4 },
{ 89942, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 115923, 10, -4 },
{ 107263, 10, -4 },
{ 81282, 10, -4 },
{ 63961, 10, -4 },
{ 98602, 10, -4 },
{ 115923, 10, -4 },
{ 55301, 10, -4 },
{ 124583, 10, -4 },
{ 46641, 10, -4 },
{ 133244, 10, -4 },
{ 46641, 10, -4 },
{ 133244, 10, -4 },
{ 37702, 10, -4 },
{ 142183, 10, -4 },
{ 37702, 10, -4 },
{ 81282, 10, -4 },
{ 142183, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 151244, 10, -4 },
{ 151244, 10, -4 },
{ 71323, 10, -4 },
{ 6526, 10, -3 },
{ 115923, 10, -4 },
{ 101893, 10, -4 },
{ 85267, 10, -4 },
{ 77297, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 102588, 10, -4 },
{ 94617, 10, -4 },
{ 113803, 10, -4 },
{ 109817, 10, -4 },
{ 59286, 10, -4 },
{ 51316, 10, -4 },
{ 128569, 10, -4 },
{ 120598, 10, -4 },
{ 112632, 10, -4 },
{ 37773, 10, -4 },
{ 142111, 10, -4 },
{ 37773, 10, -4 },
{ 142111, 10, -4 },
{ 23284, 10, -4 },
{ 156601, 10, -4 }
},
y {
{ -12673, 10, -4 },
{ 17568, 10, -4 },
{ 17568, 10, -4 },
{ -2673, 10, -4 },
{ -2673, 10, -4 },
{ -12673, 10, -4 },
{ -12673, 10, -4 },
{ -2673, 10, -4 },
{ 2327, 10, -4 },
{ -2673, 10, -4 },
{ 2327, 10, -4 },
{ -2673, 10, -4 },
{ 2327, 10, -4 },
{ 12327, 10, -4 },
{ 2327, 10, -4 },
{ 12327, 10, -4 },
{ 17327, 10, -4 },
{ 17327, 10, -4 },
{ 12327, 10, -4 },
{ 12327, 10, -4 },
{ 2327, 10, -4 },
{ 2327, 10, -4 },
{ 17673, 10, -4 },
{ 17673, 10, -4 },
{ -302, 10, -3 },
{ -17673, 10, -4 },
{ -302, 10, -3 },
{ 12535, 10, -4 },
{ 2119, 10, -4 },
{ 12535, 10, -4 },
{ 2119, 10, -4 },
{ 6577, 10, -4 },
{ -6923, 10, -4 },
{ -6173, 10, -4 },
{ -5773, 10, -4 },
{ 7076, 10, -4 },
{ 7076, 10, -4 },
{ 1125, 10, -3 },
{ 18153, 10, -4 },
{ 7076, 10, -4 },
{ 7076, 10, -4 },
{ 18153, 10, -4 },
{ 1125, 10, -3 },
{ 22076, 10, -4 },
{ 22076, 10, -4 },
{ 22076, 10, -4 },
{ 22076, 10, -4 },
{ -15773, 10, -4 },
{ 23873, 10, -4 },
{ 23873, 10, -4 },
{ -922, 10, -3 },
{ -922, 10, -3 },
{ -1002, 10, -4 },
{ -1002, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
19,
19,
20,
20,
21,
22,
23,
24,
25,
27,
28,
30
},
aid2 {
32,
33,
34,
7,
21,
23,
22,
24,
25,
27,
28,
30,
29,
31,
29,
31
}
}
}
}
}
},
charge 1,
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 { 702, 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 7
},
{
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 1
},
{
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 4
},
{
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 '00000371E07A39820000000000000000000000000000000000003468
81020000000000914000001F08008800000C14E1980E3006820006008002204200000208002020
000888000E08880F362284B11A877820A6C0119BA80790C0F00E00000000000800000000000000
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 "(1S)-1-[(2R)-6-fluorochroman-2-yl]-2-[(6R)-6-[(2S)-6-fluor
ochroman-2-yl]-1-oxa-4-aza-3-phosphoniacyclohex-2-yn-4-yl]ethanol"
},
{
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 "(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-
[(6R)-6-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-1-oxa-4-aza-3-phospho
niacyclohex-2-yn-4-yl]ethanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-
chromen-2-yl]-2-[(6R)-6-[(2S)-6-fluoro-3,4-dihydro-2H-chr
omen-2-yl]-1-oxa-4-aza-3-phosphoniacyclohex-2-yn-4-yl]ethanol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[(6R)
-6-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-1-oxa-4-aza-3-phosphoniacyclohe
x-2-yn-4-yl]ethanol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S)-1-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[(
6R)-6-[(2S)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-1-oxa-4-aza-3-phosphoniac
yclohex-2-yn-4-yl]ethanol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S)-1-[(2R)-6-fluorochroman-2-yl]-2-[(6R)-6-[(2S)-6-fluor
ochroman-2-yl]-1-oxa-4-aza-3-phosphoniacyclohex-2-yn-4-yl]ethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H23F2NO4P/c24-16-3-7-19-14(9-16)1-5-21(29-19)1
8(27)11-26-12-23(28-13-31-26)22-6-2-15-10-17(25)4-8-20(15)30-22/h3-4,7-10,18,2
1-23,27H,1-2,5-6,11-12H2/q+1/t18-,21+,22-,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CADJYFLIVNPRCQ-OUFMZXHOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "446.13327654"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H23F2NO4P+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C(C=CC(=C2)F)OC1C3CN([P+]#CO3)CC(C4CCC5=C(O4)C=CC(=C
5)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C(C=CC(=C2)F)O[C@@H]1[C@H]3CN([P+]#CO3)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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "446.13327654"
}
},
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
}
}
}