PC-Compounds ::= {
{
id {
id cid 9807070
},
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 {
f,
f,
f,
f,
f,
f,
f,
o,
o,
o,
n,
n,
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,
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,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
33,
33,
34
},
aid2 {
31,
35,
35,
35,
36,
36,
36,
16,
18,
16,
21,
37,
15,
17,
20,
25,
37,
14,
25,
37,
16,
19,
38,
39,
18,
40,
41,
42,
43,
22,
23,
25,
44,
45,
24,
26,
46,
27,
47,
28,
48,
29,
30,
49,
50,
51,
31,
52,
31,
53,
32,
54,
33,
55,
34,
36,
34,
35,
56
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 11,
top 19,
bottom 16,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 15,
bottom 9,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 24,
bottom 26,
below 46,
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,
54,
55,
56
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 115054, 10, -4 },
{ 80622, 10, -4 },
{ 98418, 10, -4 },
{ 90327, 10, -4 },
{ 100109, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 105109, 10, -4 },
{ 77331, 10, -4 },
{ 66592, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 }
},
y {
{ -36488, 10, -4 },
{ 48512, 10, -4 },
{ 38512, 10, -4 },
{ 38512, 10, -4 },
{ 3512, 10, -4 },
{ -148, 10, -4 },
{ 17172, 10, -4 },
{ -1488, 10, -4 },
{ -1488, 10, -4 },
{ -38807, 10, -4 },
{ -21488, 10, -4 },
{ -3242, 10, -3 },
{ -46433, 10, -4 },
{ -48512, 10, -4 },
{ -16488, 10, -4 },
{ -6488, 10, -4 },
{ -16488, 10, -4 },
{ -6488, 10, -4 },
{ -21488, 10, -4 },
{ -31488, 10, -4 },
{ 8512, 10, -4 },
{ -31488, 10, -4 },
{ -16488, 10, -4 },
{ 13512, 10, -4 },
{ -36488, 10, -4 },
{ 13512, 10, -4 },
{ -36488, 10, -4 },
{ -21488, 10, -4 },
{ 8512, 10, -4 },
{ 23512, 10, -4 },
{ -31488, 10, -4 },
{ 13512, 10, -4 },
{ 28512, 10, -4 },
{ 23512, 10, -4 },
{ 38512, 10, -4 },
{ 8512, 10, -4 },
{ -39852, 10, -4 },
{ -19588, 10, -4 },
{ -9588, 10, -4 },
{ -22314, 10, -4 },
{ -15411, 10, -4 },
{ -7564, 10, -4 },
{ -662, 10, -4 },
{ -30411, 10, -4 },
{ -37314, 10, -4 },
{ 5412, 10, -4 },
{ -34588, 10, -4 },
{ -10288, 10, -4 },
{ 8143, 10, -4 },
{ 16612, 10, -4 },
{ 18882, 10, -4 },
{ -42688, 10, -4 },
{ -18388, 10, -4 },
{ 2312, 10, -4 },
{ 26612, 10, -4 },
{ 26612, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
19,
19,
21,
22,
23,
24,
24,
27,
28,
29,
30,
32,
33
},
aid2 {
19,
9,
22,
23,
9,
27,
28,
29,
30,
31,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 851, 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 "2021.05.07"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07BB1C00000000000000000000000000001000000003C60
80000000000000014000001F00080000000C3CF1981F330883000400AA02226234008200012000
00088800180C881A662280B119B7300864C0019CA80790C0E00E00000200000000000000040000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]etho
xy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]etho
xy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2,4-triazol-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(triflu
oromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazo
l-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]etho
xy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]etho
xy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]etho
xy]-3-(4-fluorophenyl)morpholino]methyl]-1,2,4-triazol-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H19F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14
)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18
/h2-5,8-10,12,19-20H,6-7,11H2,1H3/t12-,19+,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NLYKDVVWGQZEED-OITMNORJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "532.13453762"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H19F7N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)N
=N3)C4=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CC
O2)CC3=NC(=O)N=N3)C4=CC=C(C=C4)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 758, 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 "532.13453762"
}
},
count {
heavy-atom 37,
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
}
}
}