PC-Compounds ::= {
{
id {
id cid 60192862
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
29
},
aid2 {
30,
30,
30,
12,
23,
17,
22,
19,
28,
13,
16,
41,
14,
19,
20,
26,
28,
56,
12,
13,
15,
31,
14,
32,
33,
34,
35,
36,
37,
38,
39,
17,
18,
40,
42,
43,
44,
45,
46,
21,
47,
48,
49,
22,
24,
25,
50,
51,
52,
26,
53,
27,
54,
27,
55,
29,
30,
57,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 14,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 17,
bottom 18,
below 40,
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,
57,
58
},
conformers {
{
x {
{ 88975, 10, -4 },
{ 98937, 10, -4 },
{ 78937, 10, -4 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 7198, 10, -3 },
{ 71578, 10, -4 },
{ 35, 10, -1 },
{ 5866, 10, -3 },
{ 8018, 10, -3 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 6232, 10, -3 },
{ 65074, 10, -4 },
{ 6232, 10, -3 },
{ 5366, 10, -3 },
{ 45, 10, -1 },
{ 7142, 10, -3 },
{ 535, 10, -2 },
{ 71501, 10, -4 },
{ 6248, 10, -3 },
{ 80219, 10, -4 },
{ 88898, 10, -4 },
{ 88937, 10, -4 },
{ 288, 10, -2 },
{ 419, 10, -2 },
{ 2525, 10, -3 },
{ 2525, 10, -3 },
{ 48923, 10, -4 },
{ 54384, 10, -4 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 },
{ 269, 10, -2 },
{ 412, 10, -2 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 60318, 10, -4 },
{ 69051, 10, -4 },
{ 69831, 10, -4 },
{ 39631, 10, -4 },
{ 419, 10, -2 },
{ 50369, 10, -4 },
{ 76754, 10, -4 },
{ 48095, 10, -4 },
{ 62456, 10, -4 },
{ 85538, 10, -4 },
{ 90996, 10, -4 },
{ 95008, 10, -4 }
},
y {
{ 5369, 10, -3 },
{ 43651, 10, -4 },
{ 43728, 10, -4 },
{ -45029, 10, -4 },
{ -1728, 10, -4 },
{ -914, 10, -3 },
{ 33756, 10, -4 },
{ -19048, 10, -4 },
{ -22709, 10, -4 },
{ 18723, 10, -4 },
{ -36369, 10, -4 },
{ -36369, 10, -4 },
{ -27709, 10, -4 },
{ -27709, 10, -4 },
{ -45029, 10, -4 },
{ -10388, 10, -4 },
{ -1728, 10, -4 },
{ -10388, 10, -4 },
{ -11728, 10, -4 },
{ -30381, 10, -4 },
{ -1728, 10, -4 },
{ 3272, 10, -4 },
{ -5369, 10, -3 },
{ 3341, 10, -4 },
{ 13687, 10, -4 },
{ 13756, 10, -4 },
{ 18965, 10, -4 },
{ 28723, 10, -4 },
{ 3369, 10, -3 },
{ 4369, 10, -3 },
{ -36369, 10, -4 },
{ -41738, 10, -4 },
{ -23723, 10, -4 },
{ -31694, 10, -4 },
{ -21603, 10, -4 },
{ -32093, 10, -4 },
{ -41929, 10, -4 },
{ -50399, 10, -4 },
{ -48129, 10, -4 },
{ -15758, 10, -4 },
{ -19048, 10, -4 },
{ 4378, 10, -4 },
{ 393, 10, -4 },
{ -4188, 10, -4 },
{ -10388, 10, -4 },
{ -16588, 10, -4 },
{ -34358, 10, -4 },
{ -35138, 10, -4 },
{ -26404, 10, -4 },
{ -5059, 10, -3 },
{ -59059, 10, -4 },
{ -5679, 10, -3 },
{ 179, 10, -4 },
{ 16725, 10, -4 },
{ 25165, 10, -4 },
{ 15602, 10, -4 },
{ 27855, 10, -4 },
{ 34743, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
16,
21,
21,
22,
24,
25,
26
},
aid2 {
15,
4,
18,
22,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 59, 10, 1 }
},
{
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 8
},
{
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 2
},
{
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 3
},
{
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 '00000371E07B39800000000000000000000000000000000000003000
00000000000000010000001F00100000000D3CE1981632C683C004008802255250008208002522
000888810E6CC80E2636C4B59B873968E6F611D8E987BCC8208E00400040000800000080008000
100000000000000000'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 "3,3,3-trifluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-1
1-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanam
ide"
},
{
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 "3,3,3-trifluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-1
1-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanam
ide"
},
{
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 "3,3,3-trifluoro-N-[(4R,7R,8R)-
8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12
),13,15-trien-14-yl]propanamide"
},
{
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 "3,3,3-trifluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-1
1-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanam
ide"
},
{
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 "3,3,3-tris(fluoranyl)-N-[(4R,7R,8R)-8-methoxy-4,7,10-trime
thyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trie
n-14-yl]propanamide"
},
{
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 "3,3,3-trifluoro-N-[(4R,7R,8R)-11-keto-8-methoxy-4,7,10-tri
methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propion
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H28F3N3O4/c1-12-9-24-13(2)11-30-16-6-5-14(25-1
8(27)8-20(21,22)23)7-15(16)19(28)26(3)10-17(12)29-4/h5-7,12-13,17,24H,8-11H2,1
-4H3,(H,25,27)/t12-,13-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YQVKZTUSIXSYJG-XNJGSVPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "431.20319087"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H28F3N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CNC(COC2=C(C=C(C=C2)NC(=O)CC(F)(F)F)C(=O)N(CC1OC)C)C"
},
{
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]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC(F)(F)F)C(=O)N(C[
C@@H]1OC)C)C"
},
{
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 { 799, 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 "431.20319087"
}
},
count {
heavy-atom 30,
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
}
}
}