PC-Compounds ::= {
{
id {
id cid 649132
},
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,
59,
60,
61
},
element {
o,
o,
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
8,
12,
13,
20,
16,
23,
29,
18,
10,
16,
17,
15,
18,
19,
9,
10,
32,
11,
33,
34,
35,
36,
12,
37,
38,
39,
40,
14,
18,
41,
21,
22,
42,
16,
43,
44,
23,
45,
46,
20,
24,
25,
47,
48,
49,
50,
51,
52,
26,
27,
53,
28,
54,
30,
55,
28,
56,
57,
30,
31,
58,
59,
60,
61
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 10,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 14,
bottom 18,
below 41,
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,
58,
59,
60,
61
},
conformers {
{
x {
{ 28865, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55891, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 36955, 10, -4 },
{ 4666, 10, -3 },
{ 27173, 10, -4 },
{ 22173, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72071, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 58981, 10, -4 },
{ 68981, 10, -4 },
{ 53103, 10, -4 },
{ 37676, 10, -4 },
{ 43155, 10, -4 },
{ 37603, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 29089, 10, -4 },
{ 21509, 10, -4 },
{ 17157, 10, -4 },
{ 18025, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 70087, 10, -4 },
{ 66101, 10, -4 },
{ 70181, 10, -4 },
{ 63981, 10, -4 },
{ 57781, 10, -4 },
{ 69541, 10, -4 },
{ 7801, 10, -3 },
{ 75741, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 77968, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 72625, 10, -4 },
{ 48087, 10, -4 },
{ 49459, 10, -4 },
{ 58119, 10, -4 }
},
y {
{ -12328, 10, -4 },
{ 36739, 10, -4 },
{ 6739, 10, -4 },
{ -29139, 10, -4 },
{ 16739, 10, -4 },
{ -8261, 10, -4 },
{ 16739, 10, -4 },
{ -8261, 10, -4 },
{ 1685, 10, -4 },
{ -13261, 10, -4 },
{ 3764, 10, -4 },
{ -4897, 10, -4 },
{ 31739, 10, -4 },
{ 36739, 10, -4 },
{ 6739, 10, -4 },
{ 1739, 10, -4 },
{ -13261, 10, -4 },
{ 21739, 10, -4 },
{ 21739, 10, -4 },
{ 31739, 10, -4 },
{ 46739, 10, -4 },
{ 31739, 10, -4 },
{ -23261, 10, -4 },
{ 16393, 10, -4 },
{ 37086, 10, -4 },
{ -29139, 10, -4 },
{ 21531, 10, -4 },
{ 31947, 10, -4 },
{ -38649, 10, -4 },
{ -38649, 10, -4 },
{ -46739, 10, -4 },
{ -14452, 10, -4 },
{ 1685, 10, -4 },
{ 7851, 10, -4 },
{ -1801, 10, -3 },
{ -1801, 10, -3 },
{ 966, 10, -3 },
{ 6285, 10, -4 },
{ -1252, 10, -4 },
{ -9504, 10, -4 },
{ 37939, 10, -4 },
{ 30539, 10, -4 },
{ 7816, 10, -4 },
{ 913, 10, -4 },
{ -14337, 10, -4 },
{ -7435, 10, -4 },
{ 46739, 10, -4 },
{ 52939, 10, -4 },
{ 46739, 10, -4 },
{ 2637, 10, -3 },
{ 28639, 10, -4 },
{ 37109, 10, -4 },
{ 10193, 10, -4 },
{ 43286, 10, -4 },
{ -27223, 10, -4 },
{ 1841, 10, -3 },
{ 35068, 10, -4 },
{ -43665, 10, -4 },
{ -43095, 10, -4 },
{ -51755, 10, -4 },
{ -50384, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
13,
19,
19,
20,
23,
24,
25,
26,
27,
29
},
aid2 {
23,
29,
10,
14,
20,
24,
25,
26,
27,
28,
30,
28,
30
}
}
}
}
}
},
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 { 642, 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 5
},
{
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 7
},
{
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 '00000371E07B38000000000000000000000000000001224000003C40
00000000000000B1C000001E00000000000D1CE1900632C6830004408800A55250028208002522
00088801CF6CC80E6632C4B5BF973928E4C611D8E9879851020800000000000010000000000000
002000000000000000'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 "2-(2-isopropyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(5-methyl-2-f
uryl)methyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide"
},
{
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 "N-[(5-methyl-2-furanyl)methyl]-N-(2-oxolanylmethyl)-2-(3-o
xo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide"
},
{
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 "N-[(5-methylfuran-2-yl)methyl]-N-(oxolan-2-y
lmethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide"
},
{
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 "N-[(5-methylfuran-2-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(3-
oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide"
},
{
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 "N-[(5-methylfuran-2-yl)methyl]-2-(3-oxidanylidene-2-propan
-2-yl-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)ethanamide"
},
{
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 "2-(2-isopropyl-3-keto-1,4-benzoxazin-4-yl)-N-[(5-methyl-2-
furyl)methyl]-N-(tetrahydrofurfuryl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H30N2O5/c1-16(2)23-24(28)26(20-8-4-5-9-21(20)3
1-23)15-22(27)25(13-18-7-6-12-29-18)14-19-11-10-17(3)30-19/h4-5,8-11,16,18,23H
,6-7,12-15H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LHIXRGFSBQWCNU-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 { 34, 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 "426.21547206"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "426.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(O1)CN(CC2CCCO2)C(=O)CN3C4=CC=CC=C4OC(C3=O)C(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 "CC1=CC=C(O1)CN(CC2CCCO2)C(=O)CN3C4=CC=CC=C4OC(C3=O)C(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 { 722, 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 "426.21547206"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}