PC-Compounds ::= {
{
id {
id cid 190851
},
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 {
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
29,
13,
16,
15,
19,
15,
7,
8,
14,
9,
10,
30,
11,
12,
31,
13,
15,
32,
11,
33,
34,
35,
36,
13,
37,
38,
39,
40,
41,
42,
17,
18,
43,
20,
22,
21,
23,
44,
45,
46,
24,
47,
25,
48,
26,
49,
27,
50,
28,
51,
29,
52,
28,
53,
29,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 10,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 12,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 13,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 9,
below 39,
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 {
{ 70384, 10, -4 },
{ 114918, 10, -4 },
{ 6967, 10, -3 },
{ 60114, 10, -4 },
{ 42804, 10, -4 },
{ 4455, 10, -3 },
{ 39772, 10, -4 },
{ 37184, 10, -4 },
{ 51982, 10, -4 },
{ 25783, 10, -4 },
{ 23194, 10, -4 },
{ 57516, 10, -4 },
{ 60273, 10, -4 },
{ 4955, 10, -3 },
{ 51633, 10, -4 },
{ 7733, 10, -3 },
{ 75594, 10, -4 },
{ 86727, 10, -4 },
{ 59765, 10, -4 },
{ 83254, 10, -4 },
{ 88463, 10, -4 },
{ 66197, 10, -4 },
{ 94387, 10, -4 },
{ 81518, 10, -4 },
{ 9786, 10, -3 },
{ 6446, 10, -3 },
{ 103784, 10, -4 },
{ 72121, 10, -4 },
{ 105521, 10, -4 },
{ 41972, 10, -4 },
{ 34984, 10, -4 },
{ 57405, 10, -4 },
{ 27732, 10, -4 },
{ 19843, 10, -4 },
{ 17255, 10, -4 },
{ 21245, 10, -4 },
{ 57567, 10, -4 },
{ 63659, 10, -4 },
{ 64807, 10, -4 },
{ 44181, 10, -4 },
{ 5265, 10, -3 },
{ 54919, 10, -4 },
{ 78407, 10, -4 },
{ 65961, 10, -4 },
{ 59548, 10, -4 },
{ 53569, 10, -4 },
{ 8908, 10, -3 },
{ 83714, 10, -4 },
{ 61447, 10, -4 },
{ 93311, 10, -4 },
{ 86267, 10, -4 },
{ 98937, 10, -4 },
{ 58634, 10, -4 },
{ 108534, 10, -4 }
},
y {
{ 3664, 10, -3 },
{ -16434, 10, -4 },
{ -9181, 10, -4 },
{ -26646, 10, -4 },
{ -26041, 10, -4 },
{ 1679, 10, -3 },
{ -2696, 10, -4 },
{ 6963, 10, -4 },
{ -11353, 10, -4 },
{ -7784, 10, -4 },
{ 1875, 10, -4 },
{ 3852, 10, -4 },
{ -5761, 10, -4 },
{ 2545, 10, -3 },
{ -21346, 10, -4 },
{ -2753, 10, -4 },
{ 7095, 10, -4 },
{ -6173, 10, -4 },
{ -3664, 10, -3 },
{ 13523, 10, -4 },
{ -16021, 10, -4 },
{ 10515, 10, -4 },
{ 255, 10, -4 },
{ 23371, 10, -4 },
{ -19441, 10, -4 },
{ 20364, 10, -4 },
{ -3165, 10, -4 },
{ 26791, 10, -4 },
{ -13014, 10, -4 },
{ -10906, 10, -4 },
{ 15174, 10, -4 },
{ -14358, 10, -4 },
{ -1367, 10, -3 },
{ -9562, 10, -4 },
{ 97, 10, -4 },
{ 7761, 10, -4 },
{ 10052, 10, -4 },
{ 469, 10, -3 },
{ -1532, 10, -4 },
{ 2855, 10, -3 },
{ 30819, 10, -4 },
{ 2235, 10, -3 },
{ -8859, 10, -4 },
{ -36856, 10, -4 },
{ -42836, 10, -4 },
{ -36423, 10, -4 },
{ 11403, 10, -4 },
{ -20006, 10, -4 },
{ 653, 10, -3 },
{ 6361, 10, -4 },
{ 27356, 10, -4 },
{ -25547, 10, -4 },
{ 22484, 10, -4 },
{ 82, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
13,
17,
17,
18,
18,
20,
21,
22,
23,
24,
25,
26,
27
},
aid2 {
30,
31,
15,
3,
20,
22,
21,
23,
24,
25,
26,
27,
28,
29,
28,
29
}
}
}
}
}
},
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 { 538, 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 6
},
{
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 0
},
{
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 6
},
{
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 '00000371E07A31800000000000000000000000000001600000003C60
80000600000000014000001F00000000000D3CE1980E320883000400880220D208000200002000
0008880108088808263E80B11886300027E00188A80798D9E39E00000000000000000000000000
000000000000000000'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 "methyl
(1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octa
ne-2-carboxylate"
},
{
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 "(1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-az
abicyclo[3.2.1]octane-2-carboxylic acid methyl ester"
},
{
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 "methyl
(1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-me
thyl-8-azabicyclo[3.2.1]octane-2-carboxylate"
},
{
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 "methyl
(1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octa
ne-2-carboxylate"
},
{
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 "methyl
(1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octa
ne-2-carboxylate"
},
{
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 "(1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-az
abicyclo[3.2.1]octane-2-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20
(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2
H3/t18-,19+,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XSYGBVSQKPLETJ-ANULTFPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.18024998"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H25F2NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "401.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CCC1C(C(C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1[C@@H]2CC[C@H]1[C@@H]([C@H](C2)OC(C3=CC=C(C=C3)F)C4=CC=
C(C=C4)F)C(=O)OC"
},
{
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 { 388, 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 "401.18024998"
}
},
count {
heavy-atom 29,
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
}
}
}