PC-Compounds ::= {
{
id {
id cid 69805598
},
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
element {
f,
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
aid2 {
51,
52,
53,
54,
15,
39,
16,
40,
17,
41,
18,
42,
19,
93,
20,
94,
21,
95,
22,
96,
27,
28,
91,
29,
30,
92,
19,
23,
59,
20,
24,
60,
21,
25,
61,
22,
26,
62,
27,
63,
28,
64,
29,
65,
30,
66,
31,
67,
68,
32,
69,
70,
33,
71,
72,
34,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
35,
83,
84,
36,
85,
86,
37,
87,
88,
38,
89,
90,
39,
43,
40,
44,
41,
45,
42,
46,
47,
48,
49,
50,
51,
97,
52,
98,
53,
99,
54,
100,
55,
101,
56,
102,
57,
103,
58,
104,
55,
56,
57,
58,
105,
106,
107,
108
},
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 5,
top 19,
bottom 23,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 20,
bottom 24,
below 60,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 21,
bottom 25,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 22,
bottom 26,
below 62,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 15,
bottom 27,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 16,
bottom 28,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 11,
top 17,
bottom 29,
below 65,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 12,
top 18,
bottom 30,
below 66,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
conformers {
{
x {
{ 139885, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 139885, 10, -4 },
{ 104583, 10, -4 },
{ 35301, 10, -4 },
{ 35301, 10, -4 },
{ 104583, 10, -4 },
{ 87263, 10, -4 },
{ 52622, 10, -4 },
{ 52622, 10, -4 },
{ 87263, 10, -4 },
{ 69942, 10, -4 },
{ 69942, 10, -4 },
{ 95923, 10, -4 },
{ 43961, 10, -4 },
{ 43961, 10, -4 },
{ 95923, 10, -4 },
{ 87263, 10, -4 },
{ 52622, 10, -4 },
{ 52622, 10, -4 },
{ 87263, 10, -4 },
{ 95923, 10, -4 },
{ 43961, 10, -4 },
{ 43961, 10, -4 },
{ 95923, 10, -4 },
{ 78602, 10, -4 },
{ 61282, 10, -4 },
{ 61282, 10, -4 },
{ 78602, 10, -4 },
{ 104583, 10, -4 },
{ 35301, 10, -4 },
{ 35301, 10, -4 },
{ 104583, 10, -4 },
{ 113244, 10, -4 },
{ 26641, 10, -4 },
{ 26641, 10, -4 },
{ 113244, 10, -4 },
{ 113244, 10, -4 },
{ 26641, 10, -4 },
{ 26641, 10, -4 },
{ 113244, 10, -4 },
{ 122183, 10, -4 },
{ 17702, 10, -4 },
{ 17702, 10, -4 },
{ 122183, 10, -4 },
{ 122183, 10, -4 },
{ 17702, 10, -4 },
{ 17702, 10, -4 },
{ 122183, 10, -4 },
{ 131244, 10, -4 },
{ 8641, 10, -4 },
{ 8641, 10, -4 },
{ 131244, 10, -4 },
{ 131244, 10, -4 },
{ 8641, 10, -4 },
{ 8641, 10, -4 },
{ 131244, 10, -4 },
{ 101292, 10, -4 },
{ 49331, 10, -4 },
{ 49331, 10, -4 },
{ 95923, 10, -4 },
{ 92632, 10, -4 },
{ 47252, 10, -4 },
{ 47252, 10, -4 },
{ 81893, 10, -4 },
{ 93802, 10, -4 },
{ 89817, 10, -4 },
{ 50067, 10, -4 },
{ 46082, 10, -4 },
{ 50067, 10, -4 },
{ 46082, 10, -4 },
{ 93802, 10, -4 },
{ 89817, 10, -4 },
{ 82588, 10, -4 },
{ 74617, 10, -4 },
{ 65267, 10, -4 },
{ 57297, 10, -4 },
{ 65267, 10, -4 },
{ 57297, 10, -4 },
{ 82588, 10, -4 },
{ 74617, 10, -4 },
{ 108569, 10, -4 },
{ 100598, 10, -4 },
{ 39287, 10, -4 },
{ 31316, 10, -4 },
{ 39286, 10, -4 },
{ 31316, 10, -4 },
{ 108569, 10, -4 },
{ 100598, 10, -4 },
{ 69942, 10, -4 },
{ 69942, 10, -4 },
{ 92632, 10, -4 },
{ 57991, 10, -4 },
{ 57991, 10, -4 },
{ 92632, 10, -4 },
{ 122111, 10, -4 },
{ 17773, 10, -4 },
{ 17773, 10, -4 },
{ 122111, 10, -4 },
{ 122111, 10, -4 },
{ 17773, 10, -4 },
{ 17773, 10, -4 },
{ 122111, 10, -4 },
{ 136601, 10, -4 },
{ 3284, 10, -4 },
{ 3284, 10, -4 },
{ 136601, 10, -4 }
},
y {
{ 93248, 10, -4 },
{ 93248, 10, -4 },
{ 33342, 10, -4 },
{ 33342, 10, -4 },
{ 73006, 10, -4 },
{ 73006, 10, -4 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 63006, 10, -4 },
{ 63006, 10, -4 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 73006, 10, -4 },
{ 131, 10, -2 },
{ 78006, 10, -4 },
{ 78006, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 73006, 10, -4 },
{ 73006, 10, -4 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 88006, 10, -4 },
{ 88006, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 78006, 10, -4 },
{ 78006, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 93006, 10, -4 },
{ 93006, 10, -4 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 88006, 10, -4 },
{ 88006, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 78006, 10, -4 },
{ 78006, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 93353, 10, -4 },
{ 93353, 10, -4 },
{ 33447, 10, -4 },
{ 33447, 10, -4 },
{ 7266, 10, -3 },
{ 7266, 10, -3 },
{ 12753, 10, -4 },
{ 12753, 10, -4 },
{ 88214, 10, -4 },
{ 88214, 10, -4 },
{ 28308, 10, -4 },
{ 28308, 10, -4 },
{ 77798, 10, -4 },
{ 77798, 10, -4 },
{ 17892, 10, -4 },
{ 17892, 10, -4 },
{ 81106, 10, -4 },
{ 81106, 10, -4 },
{ 212, 10, -2 },
{ 119, 10, -2 },
{ 69906, 10, -4 },
{ 69906, 10, -4 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 93832, 10, -4 },
{ 8693, 10, -3 },
{ 8693, 10, -3 },
{ 93832, 10, -4 },
{ 27023, 10, -4 },
{ 33926, 10, -4 },
{ 33926, 10, -4 },
{ 27023, 10, -4 },
{ 82756, 10, -4 },
{ 82756, 10, -4 },
{ 82756, 10, -4 },
{ 82756, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 97756, 10, -4 },
{ 97756, 10, -4 },
{ 97756, 10, -4 },
{ 97756, 10, -4 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 66806, 10, -4 },
{ 69, 10, -2 },
{ 59906, 10, -4 },
{ 59906, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 99553, 10, -4 },
{ 99553, 10, -4 },
{ 39646, 10, -4 },
{ 39646, 10, -4 },
{ 6646, 10, -3 },
{ 6646, 10, -3 },
{ 6554, 10, -4 },
{ 6554, 10, -4 },
{ 74678, 10, -4 },
{ 74678, 10, -4 },
{ 14771, 10, -4 },
{ 14771, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
18,
19,
20,
21,
22,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
aid2 {
23,
24,
25,
26,
9,
10,
11,
12,
39,
43,
40,
44,
41,
45,
42,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
55,
56,
57,
58
}
}
}
}
}
},
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 { 483, 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 14
},
{
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 6
},
{
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 12
},
{
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 '00000371F07F3DC00000000000000000000000000000000000003468
D1A20000000000915400001F00100800000C14E1980E300682C006008002204200000208002020
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-(6-fluorochroman-2-yl)-2-hy
droxy-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-(6-flu
oro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]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-(6-f
luoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]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-(6-fluoro-3
,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]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-(6-fluor
anyl-3,4-dihydro-2H-chromen-2-yl)-2-oxidanyl-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-(6-fluorochroman-2-yl)-2-hy
droxy-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/2C22H25F2NO4/c2*23-15-3-7-19-13(9-15)1-5-21(28-19
)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h2*3-4,7-10,17-18,21-
22,25-27H,1-2,5-6,11-12H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AXEWXHMATOWVLQ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "810.35032921"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C44H50F4N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "810.9"
},
{
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)F)O)O.C1
CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)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)F)O)O.C1
CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)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 { 142, 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 "810.35032921"
}
},
count {
heavy-atom 58,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}