PC-Compounds ::= {
{
id {
id cid 71189303
},
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
},
element {
f,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28
},
aid2 {
25,
27,
7,
19,
9,
20,
8,
47,
13,
15,
46,
8,
10,
29,
13,
30,
11,
12,
31,
14,
32,
33,
15,
34,
35,
16,
36,
37,
38,
39,
17,
40,
41,
42,
43,
18,
44,
45,
19,
21,
20,
23,
22,
24,
25,
48,
26,
49,
27,
50,
28,
51,
26,
52,
28,
53
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 10,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 11,
bottom 12,
below 31,
parity clockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 159885, 10, -4 },
{ 55301, 10, -4 },
{ 124583, 10, -4 },
{ 72622, 10, -4 },
{ 89942, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 115923, 10, -4 },
{ 63961, 10, -4 },
{ 107263, 10, -4 },
{ 115923, 10, -4 },
{ 81282, 10, -4 },
{ 55301, 10, -4 },
{ 98602, 10, -4 },
{ 124583, 10, -4 },
{ 46641, 10, -4 },
{ 133244, 10, -4 },
{ 46641, 10, -4 },
{ 133244, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 142183, 10, -4 },
{ 142183, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 151244, 10, -4 },
{ 151244, 10, -4 },
{ 71323, 10, -4 },
{ 67252, 10, -4 },
{ 115923, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 103278, 10, -4 },
{ 111248, 10, -4 },
{ 113803, 10, -4 },
{ 109817, 10, -4 },
{ 85267, 10, -4 },
{ 77297, 10, -4 },
{ 59286, 10, -4 },
{ 51316, 10, -4 },
{ 102588, 10, -4 },
{ 94617, 10, -4 },
{ 128569, 10, -4 },
{ 120598, 10, -4 },
{ 89942, 10, -4 },
{ 77991, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 142111, 10, -4 },
{ 142111, 10, -4 },
{ 23284, 10, -4 },
{ 156601, 10, -4 }
},
y {
{ 16618, 10, -4 },
{ 16618, 10, -4 },
{ -3623, 10, -4 },
{ -3623, 10, -4 },
{ -13623, 10, -4 },
{ -3623, 10, -4 },
{ 1377, 10, -4 },
{ -3623, 10, -4 },
{ 1377, 10, -4 },
{ 11377, 10, -4 },
{ -3623, 10, -4 },
{ 11377, 10, -4 },
{ 1377, 10, -4 },
{ 16377, 10, -4 },
{ 1377, 10, -4 },
{ 16377, 10, -4 },
{ 11377, 10, -4 },
{ 11377, 10, -4 },
{ 1377, 10, -4 },
{ 1377, 10, -4 },
{ 16723, 10, -4 },
{ -397, 10, -3 },
{ 16723, 10, -4 },
{ -397, 10, -3 },
{ 11585, 10, -4 },
{ 1169, 10, -4 },
{ 11585, 10, -4 },
{ 1169, 10, -4 },
{ 5627, 10, -4 },
{ -6723, 10, -4 },
{ -4823, 10, -4 },
{ 103, 10, -2 },
{ 17203, 10, -4 },
{ -8373, 10, -4 },
{ -8373, 10, -4 },
{ 17203, 10, -4 },
{ 103, 10, -2 },
{ 6126, 10, -4 },
{ 6126, 10, -4 },
{ 21126, 10, -4 },
{ 21126, 10, -4 },
{ 6126, 10, -4 },
{ 6126, 10, -4 },
{ 21126, 10, -4 },
{ 21126, 10, -4 },
{ -9823, 10, -4 },
{ -16723, 10, -4 },
{ 22923, 10, -4 },
{ -1017, 10, -3 },
{ 22923, 10, -4 },
{ -1017, 10, -3 },
{ -1952, 10, -4 },
{ -1952, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
25,
27
},
aid2 {
29,
5,
11,
19,
21,
20,
23,
22,
24,
25,
26,
27,
28,
26,
28
}
}
}
}
}
},
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 { 496, 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 2
},
{
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 '00000371E07A31800000000000000000000000000000000000003468
81000000000000914000001F00100800000C14E1980E300682C006008002204200000208002020
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 "(1R)-1-[(2S)-6-fluorochroman-2-yl]-2-[2-[(2R)-6-fluorochro
man-2-yl]ethylamino]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 "(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-
[2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethylamino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-
chromen-2-yl]-2-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]et
hylamino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[2-[(
2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R)-1-[(2S)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[2
-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]ethylamino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R)-1-[(2S)-6-fluorochroman-2-yl]-2-[2-[(2R)-6-fluorochro
man-2-yl]ethylamino]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/C22H25F2NO3/c23-16-3-7-20-14(11-16)1-5-18(27-20)9
-10-25-13-19(26)22-6-2-15-12-17(24)4-8-21(15)28-22/h3-4,7-8,11-12,18-19,22,25-
26H,1-2,5-6,9-10,13H2/t18-,19-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HWNOKKALXIIIOH-KNKQGSTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.18024998"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H25F2NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.4"
},
{
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)OC1CCNCC(C3CCC4=C(O3)C=CC(=C4)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]1CCNC[C@H]([C@@H]3CCC4=C(O3)C=CC(
=C4)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 { 507, 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 "389.18024998"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}