PC-Compounds ::= {
{
id {
id cid 3237720
},
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
},
element {
f,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
24,
4,
15,
17,
16,
17,
18,
41,
7,
8,
9,
25,
12,
13,
14,
10,
26,
27,
11,
28,
29,
15,
30,
31,
15,
16,
32,
33,
34,
35,
36,
37,
38,
39,
40,
17,
19,
42,
43,
20,
21,
22,
44,
23,
45,
24,
46,
24,
47
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 9,
below 25,
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
},
conformers {
{
x {
{ 119242, 10, -4 },
{ 64103, 10, -4 },
{ 60531, 10, -4 },
{ 69939, 10, -4 },
{ 76995, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 6721, 10, -3 },
{ 80102, 10, -4 },
{ 89887, 10, -4 },
{ 92993, 10, -4 },
{ 96565, 10, -4 },
{ 102778, 10, -4 },
{ 10635, 10, -3 },
{ 109457, 10, -4 },
{ 31951, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 81136, 10, -4 },
{ 79896, 10, -4 },
{ 73963, 10, -4 },
{ 88853, 10, -4 },
{ 94639, 10, -4 },
{ 104704, 10, -4 },
{ 110491, 10, -4 }
},
y {
{ 20994, 10, -4 },
{ -24422, 10, -4 },
{ 8621, 10, -4 },
{ -16375, 10, -4 },
{ 324, 10, -3 },
{ -11375, 10, -4 },
{ -6375, 10, -4 },
{ -21375, 10, -4 },
{ -6375, 10, -4 },
{ -26375, 10, -4 },
{ -11375, 10, -4 },
{ -1375, 10, -4 },
{ -15035, 10, -4 },
{ 2286, 10, -4 },
{ -21375, 10, -4 },
{ -8327, 10, -4 },
{ 1178, 10, -4 },
{ 12745, 10, -4 },
{ 14807, 10, -4 },
{ 24313, 10, -4 },
{ 7364, 10, -4 },
{ 26375, 10, -4 },
{ 9427, 10, -4 },
{ 18932, 10, -4 },
{ -14475, 10, -4 },
{ -20298, 10, -4 },
{ -27201, 10, -4 },
{ -1625, 10, -4 },
{ -1625, 10, -4 },
{ -31124, 10, -4 },
{ -31124, 10, -4 },
{ 3995, 10, -4 },
{ 1725, 10, -4 },
{ -6744, 10, -4 },
{ -11935, 10, -4 },
{ -20404, 10, -4 },
{ -18135, 10, -4 },
{ -814, 10, -4 },
{ 7655, 10, -4 },
{ 5386, 10, -4 },
{ -1375, 10, -4 },
{ 18942, 10, -4 },
{ 13619, 10, -4 },
{ 28927, 10, -4 },
{ 1471, 10, -4 },
{ 32268, 10, -4 },
{ 4812, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
6,
11,
11,
19,
19,
20,
21,
22,
23
},
aid2 {
4,
15,
16,
7,
15,
16,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 443, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B31000000000000000000000000000001600000003060
0000000000005801C000001F00140000000F0CC19E0C328492D00000A903A57252008200002620
002898A1AC4CDA08663A80959394318866861888C947BFC8F08F80000000000000004000040000
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 "5-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro
-1,2-benzoxazole-3-carboxamide"
},
{
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-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro
-1,2-benzoxazole-3-carboxamide"
},
{
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-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,
6,7-tetrahydro-1,2-benzoxazole-3-carboxamide"
},
{
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-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro
-1,2-benzoxazole-3-carboxamide"
},
{
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-tert-butyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro
-1,2-benzoxazole-3-carboxamide"
},
{
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-tert-butyl-N-(4-fluorobenzyl)-4,5,6,7-tetrahydroindoxaze
ne-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H23FN2O2/c1-19(2,3)13-6-9-16-15(10-13)17(22-24
-16)18(23)21-11-12-4-7-14(20)8-5-12/h4-5,7-8,13H,6,9-11H2,1-3H3,(H,21,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XPSGCFSWDPKUMC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "330.17435614"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H23FN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "330.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=C(C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1CCC2=C(C1)C(=NO2)C(=O)NCC3=CC=C(C=C3)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 { 551, 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 "330.17435614"
}
},
count {
heavy-atom 24,
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 -1
}
}
}