PC-Compounds ::= {
{
id {
id cid 60158710
},
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 {
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,
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,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
19,
22,
17,
19,
21,
25,
27,
9,
16,
17,
21,
24,
47,
9,
10,
11,
19,
12,
13,
30,
31,
14,
32,
33,
13,
15,
34,
35,
17,
20,
36,
18,
37,
38,
18,
39,
40,
41,
42,
21,
43,
44,
23,
45,
46,
48,
49,
50,
25,
51,
52,
26,
28,
53,
28,
29,
54,
55,
56,
57
},
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,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 20,
bottom 17,
below 36,
parity counterclockwise,
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 {
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 90437, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 43009, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 33073, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 82347, 10, -4 },
{ 97128, 10, -4 },
{ 92128, 10, -4 },
{ 107073, 10, -4 },
{ 49025, 10, -4 },
{ 42315, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 3401, 10, -3 },
{ 27121, 10, -4 },
{ 55321, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 25124, 10, -4 },
{ 33107, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 70087, 10, -4 },
{ 66101, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 7801, 10, -3 },
{ 70181, 10, -4 },
{ 63981, 10, -4 },
{ 57781, 10, -4 },
{ 66535, 10, -4 },
{ 70521, 10, -4 },
{ 77739, 10, -4 },
{ 9465, 10, -3 },
{ 107721, 10, -4 },
{ 113239, 10, -4 },
{ 106425, 10, -4 }
},
y {
{ 31012, 10, -4 },
{ -13988, 10, -4 },
{ 16012, 10, -4 },
{ -18988, 10, -4 },
{ -2992, 10, -3 },
{ 1012, 10, -4 },
{ -18988, 10, -4 },
{ 16012, 10, -4 },
{ 11012, 10, -4 },
{ 25255, 10, -4 },
{ 11012, 10, -4 },
{ 16359, 10, -4 },
{ 25451, 10, -4 },
{ 1012, 10, -4 },
{ 1122, 10, -3 },
{ -4334, 10, -4 },
{ -3988, 10, -4 },
{ 804, 10, -4 },
{ 21012, 10, -4 },
{ -3988, 10, -4 },
{ -13988, 10, -4 },
{ 36012, 10, -4 },
{ 46012, 10, -4 },
{ -28988, 10, -4 },
{ -33988, 10, -4 },
{ -43933, 10, -4 },
{ -37352, 10, -4 },
{ -46012, 10, -4 },
{ -36307, 10, -4 },
{ 26755, 10, -4 },
{ 31416, 10, -4 },
{ 9936, 10, -4 },
{ 16838, 10, -4 },
{ 3158, 10, -3 },
{ 27186, 10, -4 },
{ -5188, 10, -4 },
{ 17057, 10, -4 },
{ 10159, 10, -4 },
{ -9125, 10, -4 },
{ -9032, 10, -4 },
{ 1865, 10, -4 },
{ -5033, 10, -4 },
{ -5064, 10, -4 },
{ 1838, 10, -4 },
{ 30186, 10, -4 },
{ 37089, 10, -4 },
{ -15888, 10, -4 },
{ 46012, 10, -4 },
{ 52212, 10, -4 },
{ 46012, 10, -4 },
{ -27911, 10, -4 },
{ -34814, 10, -4 },
{ -48082, 10, -4 },
{ -51676, 10, -4 },
{ -42473, 10, -4 },
{ -35659, 10, -4 },
{ -30141, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
14,
25,
26,
27
},
aid2 {
25,
27,
19,
20,
26,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 733, 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 '00000371E07B38000000000000000000000000000001220000002C40
00000000000058818000001E00100000000F0CE19006320C83C004408802A5D258008208002420
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
(1R,10S)-10-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-9-oxo-8-azatricyc
lo[6.3.1.04,12]dodec-4(12)-ene-1-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 "(1R,10S)-10-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethy
l]-9-oxo-8-azatricyclo[6.3.1.04,12]dodec-4(12)-ene-1-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
(1R,10S)-10-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-9-
oxo-8-azatricyclo[6.3.1.04,12]dodec-4(12)-ene-1-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
(1R,10S)-10-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-9-oxo-8-azatricy
clo[6.3.1.04,12]dodec-4(12)-ene-1-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
(1R,10S)-10-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-9-oxi
danylidene-8-azatricyclo[6.3.1.04,12]dodec-4(12)-ene-1-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 "(1R,10S)-9-keto-10-[2-keto-2-[(5-methyl-2-furyl)methylamin
o]ethyl]-8-azatricyclo[6.3.1.04,12]dodec-4(12)-ene-1-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/C22H28N2O5/c1-3-28-21(27)22-9-8-15-5-4-10-24(19(1
5)22)20(26)16(12-22)11-18(25)23-13-17-7-6-14(2)29-17/h6-7,16H,3-5,8-13H2,1-2H3
,(H,23,25)/t16-,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XGLZNTZDADXHNX-OPAMFIHVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "400.19982200"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.5"
},
{
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)C12CCC3=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@@]12CCC3=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 "400.19982200"
}
},
count {
heavy-atom 29,
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
}
}
}