PC-Compounds ::= {
{
id {
id cid 71220692
},
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
},
element {
p,
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,
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,
1,
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,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29
},
aid2 {
26,
55,
56,
28,
8,
20,
9,
21,
10,
48,
11,
49,
14,
15,
46,
10,
12,
30,
11,
13,
31,
14,
32,
15,
33,
16,
34,
35,
17,
36,
37,
38,
39,
40,
41,
18,
42,
43,
19,
44,
45,
20,
22,
21,
23,
24,
25,
26,
47,
28,
50,
27,
51,
29,
52,
27,
53,
29,
54
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 10,
bottom 12,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 11,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 8,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 9,
bottom 15,
below 33,
parity any,
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
},
conformers {
{
x {
{ 25381, 10, -4 },
{ 165266, 10, -4 },
{ 60682, 10, -4 },
{ 129965, 10, -4 },
{ 78003, 10, -4 },
{ 112644, 10, -4 },
{ 95323, 10, -4 },
{ 69343, 10, -4 },
{ 121304, 10, -4 },
{ 78003, 10, -4 },
{ 112644, 10, -4 },
{ 69343, 10, -4 },
{ 121304, 10, -4 },
{ 86663, 10, -4 },
{ 103984, 10, -4 },
{ 60682, 10, -4 },
{ 129965, 10, -4 },
{ 52022, 10, -4 },
{ 138625, 10, -4 },
{ 52022, 10, -4 },
{ 138625, 10, -4 },
{ 43083, 10, -4 },
{ 147564, 10, -4 },
{ 43083, 10, -4 },
{ 147564, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 156625, 10, -4 },
{ 156625, 10, -4 },
{ 69343, 10, -4 },
{ 126674, 10, -4 },
{ 83372, 10, -4 },
{ 118013, 10, -4 },
{ 75449, 10, -4 },
{ 71463, 10, -4 },
{ 119184, 10, -4 },
{ 115198, 10, -4 },
{ 90649, 10, -4 },
{ 82678, 10, -4 },
{ 107969, 10, -4 },
{ 99998, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 13395, 10, -3 },
{ 125979, 10, -4 },
{ 95323, 10, -4 },
{ 43154, 10, -4 },
{ 83372, 10, -4 },
{ 118013, 10, -4 },
{ 147493, 10, -4 },
{ 43154, 10, -4 },
{ 147493, 10, -4 },
{ 28665, 10, -4 },
{ 161982, 10, -4 },
{ 2, 10, 0 },
{ 25405, 10, -4 }
},
y {
{ 13571, 10, -4 },
{ 13571, 10, -4 },
{ -6671, 10, -4 },
{ -6671, 10, -4 },
{ -16671, 10, -4 },
{ -16671, 10, -4 },
{ -6671, 10, -4 },
{ -1671, 10, -4 },
{ -1671, 10, -4 },
{ -6671, 10, -4 },
{ -6671, 10, -4 },
{ 8329, 10, -4 },
{ 8329, 10, -4 },
{ -1671, 10, -4 },
{ -1671, 10, -4 },
{ 13329, 10, -4 },
{ 13329, 10, -4 },
{ 8329, 10, -4 },
{ 8329, 10, -4 },
{ -1671, 10, -4 },
{ -1671, 10, -4 },
{ 13676, 10, -4 },
{ 13676, 10, -4 },
{ -7017, 10, -4 },
{ -7017, 10, -4 },
{ 8537, 10, -4 },
{ -1879, 10, -4 },
{ 8537, 10, -4 },
{ -1879, 10, -4 },
{ -7871, 10, -4 },
{ 1429, 10, -4 },
{ -9771, 10, -4 },
{ -9771, 10, -4 },
{ 7253, 10, -4 },
{ 14155, 10, -4 },
{ 14155, 10, -4 },
{ 7253, 10, -4 },
{ 3079, 10, -4 },
{ 3079, 10, -4 },
{ 3079, 10, -4 },
{ 3079, 10, -4 },
{ 18079, 10, -4 },
{ 18079, 10, -4 },
{ 18079, 10, -4 },
{ 18079, 10, -4 },
{ -12871, 10, -4 },
{ 19876, 10, -4 },
{ -19771, 10, -4 },
{ -19771, 10, -4 },
{ 19876, 10, -4 },
{ -13217, 10, -4 },
{ -13217, 10, -4 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 10492, 10, -4 },
{ 19771, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
18,
18,
19,
19,
20,
21,
22,
23,
24,
25,
26,
28
},
aid2 {
12,
13,
5,
6,
20,
22,
21,
23,
24,
25,
26,
28,
27,
29,
27,
29
}
}
}
}
}
},
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 { 529, 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 6
},
{
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 3
},
{
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 '00000371E07A39020000000000000000000000000000000000003468
81000000000000914000001F08100800100C14E1980E300682C006008002204200000208002020
000888800E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000
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 "1-(6-fluorochroman-2-yl)-2-[[2-hydroxy-2-(6-phosphanylchro
man-2-yl)ethyl]amino]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 "1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-[[2-hydrox
y-2-(6-phosphino-3,4-dihydro-2H-1-benzopyran-2-yl)ethyl]amino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-hydr
oxy-2-(6-phosphanyl-3,4-dihydro-2H-chromen-2-yl)ethyl]amino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-hydroxy-2-(
6-phosphanyl-3,4-dihydro-2H-chromen-2-yl)ethyl]amino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(6-fluoranyl-3,4-dihydro-2H-chromen-2-yl)-2-[[2-oxidanyl
-2-(6-phosphanyl-3,4-dihydro-2H-chromen-2-yl)ethyl]amino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(6-fluorochroman-2-yl)-2-[[2-hydroxy-2-(6-phosphinochrom
an-2-yl)ethyl]amino]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/C22H27FNO4P/c23-15-3-7-19-13(9-15)1-5-21(27-19)17
(25)11-24-12-18(26)22-6-2-14-10-16(29)4-8-20(14)28-22/h3-4,7-10,17-18,21-22,24
-26H,1-2,5-6,11-12,29H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MFHBKZAKBKUUHB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "419.16617350"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H27FNO4P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.4"
},
{
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)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)P)O)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)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)P)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 { 71, 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 "419.16617350"
}
},
count {
heavy-atom 29,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}