PC-Compounds ::= {
{
id {
id cid 60158729
},
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
},
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,
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,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
20,
23,
18,
20,
22,
26,
28,
9,
17,
18,
22,
25,
50,
9,
10,
11,
20,
12,
13,
31,
32,
14,
33,
34,
15,
16,
18,
21,
35,
15,
36,
37,
38,
39,
19,
40,
41,
19,
42,
43,
44,
45,
22,
46,
47,
24,
48,
49,
51,
52,
53,
26,
54,
55,
27,
29,
56,
29,
30,
57,
58,
59,
60
},
order {
single,
single,
double,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 18,
bottom 21,
below 35,
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,
59,
60
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 72532, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45541, 10, -4 },
{ 63462, 10, -4 },
{ 63301, 10, -4 },
{ 45461, 10, -4 },
{ 54482, 10, -4 },
{ 72233, 10, -4 },
{ 80556, 10, -4 },
{ 71962, 10, -4 },
{ 8069, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 88712, 10, -4 },
{ 75622, 10, -4 },
{ 85622, 10, -4 },
{ 69744, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 43496, 10, -4 },
{ 39424, 10, -4 },
{ 68671, 10, -4 },
{ 3936, 10, -3 },
{ 43325, 10, -4 },
{ 50508, 10, -4 },
{ 58491, 10, -4 },
{ 68412, 10, -4 },
{ 76359, 10, -4 },
{ 86672, 10, -4 },
{ 82646, 10, -4 },
{ 82937, 10, -4 },
{ 86776, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 66592, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 94608, 10, -4 },
{ 89266, 10, -4 },
{ 7476, 10, -3 },
{ 661, 10, -2 },
{ 64728, 10, -4 }
},
y {
{ -28893, 10, -4 },
{ -13893, 10, -4 },
{ -13893, 10, -4 },
{ -3893, 10, -4 },
{ 31985, 10, -4 },
{ -28893, 10, -4 },
{ 11107, 10, -4 },
{ -28893, 10, -4 },
{ -33893, 10, -4 },
{ -18893, 10, -4 },
{ -33961, 10, -4 },
{ -44308, 10, -4 },
{ -13893, 10, -4 },
{ -44377, 10, -4 },
{ -49586, 10, -4 },
{ -48936, 10, -4 },
{ -33841, 10, -4 },
{ -18893, 10, -4 },
{ -43757, 10, -4 },
{ -23893, 10, -4 },
{ -3893, 10, -4 },
{ 1107, 10, -4 },
{ -23893, 10, -4 },
{ -28893, 10, -4 },
{ 16107, 10, -4 },
{ 26107, 10, -4 },
{ 31985, 10, -4 },
{ 41495, 10, -4 },
{ 41495, 10, -4 },
{ 49586, 10, -4 },
{ -13067, 10, -4 },
{ -1997, 10, -3 },
{ -28109, 10, -4 },
{ -34975, 10, -4 },
{ -10793, 10, -4 },
{ -4327, 10, -3 },
{ -50198, 10, -4 },
{ -54345, 10, -4 },
{ -54314, 10, -4 },
{ -53818, 10, -4 },
{ -53564, 10, -4 },
{ -3486, 10, -3 },
{ -28003, 10, -4 },
{ -49536, 10, -4 },
{ -42573, 10, -4 },
{ 1933, 10, -4 },
{ -497, 10, -3 },
{ -19144, 10, -4 },
{ -19144, 10, -4 },
{ 14207, 10, -4 },
{ -23524, 10, -4 },
{ -31993, 10, -4 },
{ -34262, 10, -4 },
{ 10281, 10, -4 },
{ 17184, 10, -4 },
{ 30069, 10, -4 },
{ 46511, 10, -4 },
{ 5323, 10, -3 },
{ 54601, 10, -4 },
{ 45941, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
13,
26,
27,
28
},
aid2 {
26,
28,
20,
21,
27,
29,
29
}
}
}
}
}
},
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 { 748, 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 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 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 '00000371E07B38000000000000000000000000000001200000002C40
80000000000000B18000001E00100000000F0CE19006320C83C004408802A5D258008208002420
000888818E0CC80E263A84B53B871928E6D61198A9879DDFE28F00000000000000000000000000
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 "ethyl
(3R,5S)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-2-oxo-1-azatricyclo
[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate"
},
{
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 "(3R,5S)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]
-2-oxo-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylic acid ethyl ester"
},
{
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 "ethyl
(3R,5S)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-ox
o-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate"
},
{
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 "ethyl
(3R,5S)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-1-azatricycl
o[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate"
},
{
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 "ethyl
(3R,5S)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-2-oxida
nylidene-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate"
},
{
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 "(3R,5S)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]
ethyl]-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H30N2O5/c1-3-29-22(28)23-10-4-6-16-7-5-11-25(2
0(16)23)21(27)17(13-23)12-19(26)24-14-18-9-8-15(2)30-18/h8-9,17H,3-7,10-14H2,1
-2H3,(H,24,26)/t17-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HRPGSEWPZGNTCR-SBUREZEXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "414.21547206"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H30N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12CCCC3=C1N(CCC3)C(=O)C(C2)CC(=O)NCC4=CC=C(O4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@H](C2)CC(=O)NCC4=CC=C
(O4)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 { 888, 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 "414.21547206"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}