PC-Compounds ::= {
{
id {
id cid 11374217
},
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
},
element {
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32
},
aid2 {
33,
9,
15,
15,
16,
8,
11,
15,
10,
12,
16,
16,
27,
45,
9,
10,
34,
13,
14,
35,
36,
12,
37,
38,
39,
40,
17,
19,
18,
20,
21,
41,
22,
42,
23,
43,
24,
44,
25,
46,
26,
47,
25,
48,
26,
49,
50,
51,
28,
52,
53,
29,
30,
31,
54,
32,
55,
33,
56,
33,
57
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 10,
below 34,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 113241, 10, -4 },
{ 110511, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 107404, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 117351, 10, -4 },
{ 104331, 10, -4 },
{ 107404, 10, -4 },
{ 71962, 10, -4 },
{ 123215, 10, -4 },
{ 111035, 10, -4 },
{ 121435, 10, -4 },
{ 94553, 10, -4 },
{ 133162, 10, -4 },
{ 107961, 10, -4 },
{ 131382, 10, -4 },
{ 91479, 10, -4 },
{ 137246, 10, -4 },
{ 98183, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 98842, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 120684, 10, -4 },
{ 117097, 10, -4 },
{ 117799, 10, -4 },
{ 90396, 10, -4 },
{ 63301, 10, -4 },
{ 136798, 10, -4 },
{ 112118, 10, -4 },
{ 133913, 10, -4 },
{ 85417, 10, -4 },
{ 143413, 10, -4 },
{ 96278, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 19521, 10, -4 },
{ 9521, 10, -4 },
{ 27074, 10, -4 },
{ -10479, 10, -4 },
{ 14521, 10, -4 },
{ 4521, 10, -4 },
{ 4521, 10, -4 },
{ 4521, 10, -4 },
{ 1474, 10, -4 },
{ -479, 10, -4 },
{ 19521, 10, -4 },
{ 14521, 10, -4 },
{ 446, 10, -4 },
{ -8042, 10, -4 },
{ 17569, 10, -4 },
{ -479, 10, -4 },
{ 8546, 10, -4 },
{ -15462, 10, -4 },
{ -8683, 10, -4 },
{ -10138, 10, -4 },
{ 7518, 10, -4 },
{ -24978, 10, -4 },
{ -9711, 10, -4 },
{ -19654, 10, -4 },
{ -161, 10, -3 },
{ -27074, 10, -4 },
{ -479, 10, -4 },
{ 4521, 10, -4 },
{ 14521, 10, -4 },
{ -479, 10, -4 },
{ 19521, 10, -4 },
{ 4521, 10, -4 },
{ 14521, 10, -4 },
{ -3931, 10, -4 },
{ -5228, 10, -4 },
{ -5228, 10, -4 },
{ 24271, 10, -4 },
{ 24271, 10, -4 },
{ 20347, 10, -4 },
{ 13445, 10, -4 },
{ 14206, 10, -4 },
{ -14162, 10, -4 },
{ -13705, 10, -4 },
{ -5538, 10, -4 },
{ 10721, 10, -4 },
{ 1254, 10, -3 },
{ -29578, 10, -4 },
{ -1537, 10, -3 },
{ -20954, 10, -4 },
{ -2248, 10, -4 },
{ -32974, 10, -4 },
{ -5228, 10, -4 },
{ -5228, 10, -4 },
{ 17621, 10, -4 },
{ -6679, 10, -4 },
{ 25721, 10, -4 },
{ 1421, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
13,
13,
14,
14,
17,
18,
19,
20,
21,
22,
23,
24,
28,
28,
29,
30,
31,
32
},
aid2 {
34,
17,
19,
18,
20,
21,
22,
23,
24,
25,
26,
25,
26,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 681, 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 4
},
{
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 1
},
{
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 4
},
{
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 '00000371E07B31000000000000000000000000000001600000003C60
C1000000000058015000001F00100000000C6CC1980C310883C004008802204218008200002000
00088880080C888A662280B1199D30086EC60398A80790C0E00E80000000000000000000000000
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 "N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tet
rahydrooxazolo[3,4-a]pyrazine-7-carboxamide"
},
{
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 "N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tet
rahydrooxazolo[3,4-a]pyrazine-7-carboxamide"
},
{
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 "N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8
,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide"
},
{
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 "N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tet
rahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide"
},
{
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 "N-[(4-fluorophenyl)methyl]-3-oxidanylidene-1,1-diphenyl-5,
6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide"
},
{
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 "N-(4-fluorobenzyl)-3-keto-1,1-diphenyl-5,6,8,8a-tetrahydro
oxazolo[3,4-a]pyrazine-7-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)
29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H
,15-18H2,(H,28,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SFRQIPRTNYHJHP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "445.18016980"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H24FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "445.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC
=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC
=CC=C5"
},
{
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 { 619, 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 "445.18016980"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}