PC-Compounds ::= {
{
id {
id cid 71174673
},
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,
63,
64,
65,
66,
67
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
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,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
34,
34,
35,
35,
36
},
aid2 {
30,
31,
8,
21,
9,
22,
10,
55,
11,
56,
12,
13,
18,
10,
14,
37,
11,
15,
38,
12,
39,
13,
40,
41,
42,
43,
44,
16,
45,
46,
17,
47,
48,
19,
49,
50,
20,
51,
52,
23,
53,
54,
21,
24,
22,
25,
26,
27,
28,
29,
30,
57,
31,
58,
32,
59,
33,
60,
34,
61,
35,
62,
32,
33,
63,
64,
36,
65,
36,
66,
67
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 10,
bottom 14,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 11,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 8,
bottom 12,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 13,
bottom 9,
below 40,
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,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 142443, 10, -4 },
{ 2, 10, 0 },
{ 107263, 10, -4 },
{ 55301, 10, -4 },
{ 89942, 10, -4 },
{ 72622, 10, -4 },
{ 89942, 10, -4 },
{ 107263, 10, -4 },
{ 63961, 10, -4 },
{ 98602, 10, -4 },
{ 72622, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 115923, 10, -4 },
{ 63961, 10, -4 },
{ 124583, 10, -4 },
{ 55301, 10, -4 },
{ 89942, 10, -4 },
{ 124583, 10, -4 },
{ 46641, 10, -4 },
{ 115923, 10, -4 },
{ 46641, 10, -4 },
{ 98602, 10, -4 },
{ 133683, 10, -4 },
{ 37702, 10, -4 },
{ 115762, 10, -4 },
{ 37702, 10, -4 },
{ 107263, 10, -4 },
{ 98602, 10, -4 },
{ 133764, 10, -4 },
{ 28641, 10, -4 },
{ 124743, 10, -4 },
{ 28641, 10, -4 },
{ 115923, 10, -4 },
{ 107263, 10, -4 },
{ 115923, 10, -4 },
{ 112632, 10, -4 },
{ 71323, 10, -4 },
{ 98602, 10, -4 },
{ 67252, 10, -4 },
{ 100723, 10, -4 },
{ 104708, 10, -4 },
{ 85267, 10, -4 },
{ 77297, 10, -4 },
{ 111938, 10, -4 },
{ 119908, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 126704, 10, -4 },
{ 130689, 10, -4 },
{ 59286, 10, -4 },
{ 51316, 10, -4 },
{ 83836, 10, -4 },
{ 87822, 10, -4 },
{ 89942, 10, -4 },
{ 77991, 10, -4 },
{ 139016, 10, -4 },
{ 37773, 10, -4 },
{ 110358, 10, -4 },
{ 37773, 10, -4 },
{ 107263, 10, -4 },
{ 93233, 10, -4 },
{ 124719, 10, -4 },
{ 23284, 10, -4 },
{ 121292, 10, -4 },
{ 107263, 10, -4 },
{ 121292, 10, -4 }
},
y {
{ 40105, 10, -4 },
{ 9895, 10, -4 },
{ 19654, 10, -4 },
{ -10346, 10, -4 },
{ 9654, 10, -4 },
{ -20346, 10, -4 },
{ -10346, 10, -4 },
{ 9654, 10, -4 },
{ -5346, 10, -4 },
{ 4654, 10, -4 },
{ -10346, 10, -4 },
{ -5346, 10, -4 },
{ -5346, 10, -4 },
{ 4654, 10, -4 },
{ 4654, 10, -4 },
{ 9654, 10, -4 },
{ 9654, 10, -4 },
{ -20346, 10, -4 },
{ 19654, 10, -4 },
{ 4654, 10, -4 },
{ 24654, 10, -4 },
{ -5346, 10, -4 },
{ -25346, 10, -4 },
{ 24722, 10, -4 },
{ 1, 10, 0 },
{ 35069, 10, -4 },
{ -10693, 10, -4 },
{ -20346, 10, -4 },
{ -35346, 10, -4 },
{ 35138, 10, -4 },
{ 4862, 10, -4 },
{ 40346, 10, -4 },
{ -5554, 10, -4 },
{ -25346, 10, -4 },
{ -40346, 10, -4 },
{ -35346, 10, -4 },
{ 12754, 10, -4 },
{ -1096, 10, -4 },
{ 10854, 10, -4 },
{ -13446, 10, -4 },
{ -11172, 10, -4 },
{ -427, 10, -3 },
{ -597, 10, -4 },
{ -597, 10, -4 },
{ -96, 10, -4 },
{ -96, 10, -4 },
{ 3577, 10, -4 },
{ 1048, 10, -3 },
{ 3828, 10, -4 },
{ 1073, 10, -3 },
{ 14403, 10, -4 },
{ 14403, 10, -4 },
{ -1927, 10, -3 },
{ -26172, 10, -4 },
{ 15854, 10, -4 },
{ -23446, 10, -4 },
{ 2156, 10, -3 },
{ 162, 10, -2 },
{ 38106, 10, -4 },
{ -16892, 10, -4 },
{ -14146, 10, -4 },
{ -38446, 10, -4 },
{ 46546, 10, -4 },
{ -8675, 10, -4 },
{ -22246, 10, -4 },
{ -46546, 10, -4 },
{ -38446, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
19,
19,
20,
20,
21,
22,
23,
23,
24,
25,
26,
27,
28,
29,
30,
31,
34,
35
},
aid2 {
14,
38,
5,
6,
21,
24,
22,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
32,
33,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 634, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07A39800000000000000000000000000000000000003468
C1020000000000915000001F00000800000C14E1980E3006830006008002204200008208002020
000888000E0C880F362284B11B867828E6C0119BA80790C0F00E00000000000800000000000000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[benzyl-[(2S)-2-[(2R)-6-fluorochroman-2-yl]-2-hydroxy-et
hyl]amino]-1-(6-fluorochroman-2-yl)ethanol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-[[(2S)-2-[
(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]-(phenylmethyl)
amino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[benzyl-[(2S)-2-[(2R)-6-fluoro-3,4-dihydro
-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[benzyl-[(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-
yl]-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-(6-fluoranyl-3,4-dihydro-2H-chromen-2-yl)-2-[[(2S)-2-[(2
R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-oxidanyl-ethyl]-(phenylmethyl)am
ino]ethanol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[benzyl-[(2S)-2-[(2R)-6-fluorochroman-2-yl]-2-hydroxy-et
hyl]amino]-1-(6-fluorochroman-2-yl)ethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H31F2NO4/c30-22-8-12-26-20(14-22)6-10-28(35-26
)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29/
h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2/t24-,25?,28+,29?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "STEPXTPIBUXRLE-XIKBYJEJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "495.22211479"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H31F2NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "495.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=C(C=CC(=C2)F)OC1C(CN(CC3=CC=CC=C3)CC(C4CCC5=C(O4)C=C
C(=C5)F)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CN(CC3=CC=CC=C3)CC(C4CCC5=
C(O4)C=CC(=C5)F)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 622, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "495.22211479"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}