PC-Compounds ::= {
{
id {
id cid 60158719
},
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,
62,
63,
64,
65,
66,
67,
68
},
element {
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
21,
24,
19,
21,
23,
30,
33,
32,
34,
10,
18,
19,
23,
26,
54,
10,
11,
12,
21,
13,
14,
35,
36,
15,
37,
38,
16,
17,
19,
22,
39,
16,
40,
41,
42,
43,
20,
44,
45,
20,
46,
47,
48,
49,
23,
50,
51,
25,
52,
53,
55,
56,
57,
27,
58,
59,
28,
29,
30,
60,
31,
61,
32,
32,
62,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
double,
double,
double,
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,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 12,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 19,
bottom 22,
below 39,
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,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 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 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 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 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 66592, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 75062, 10, -4 },
{ 66592, 10, -4 },
{ 68862, 10, -4 }
},
y {
{ -34654, 10, -4 },
{ -19654, 10, -4 },
{ -19654, 10, -4 },
{ -9654, 10, -4 },
{ 40346, 10, -4 },
{ 50346, 10, -4 },
{ -34654, 10, -4 },
{ 5346, 10, -4 },
{ -34654, 10, -4 },
{ -39654, 10, -4 },
{ -24654, 10, -4 },
{ -39722, 10, -4 },
{ -50069, 10, -4 },
{ -19654, 10, -4 },
{ -50138, 10, -4 },
{ -55346, 10, -4 },
{ -54696, 10, -4 },
{ -39601, 10, -4 },
{ -24654, 10, -4 },
{ -49518, 10, -4 },
{ -29654, 10, -4 },
{ -9654, 10, -4 },
{ -4654, 10, -4 },
{ -29654, 10, -4 },
{ -34654, 10, -4 },
{ 10346, 10, -4 },
{ 20346, 10, -4 },
{ 25346, 10, -4 },
{ 25346, 10, -4 },
{ 35346, 10, -4 },
{ 35346, 10, -4 },
{ 40346, 10, -4 },
{ 35346, 10, -4 },
{ 55346, 10, -4 },
{ -18828, 10, -4 },
{ -2573, 10, -3 },
{ -33869, 10, -4 },
{ -40736, 10, -4 },
{ -16554, 10, -4 },
{ -4903, 10, -3 },
{ -55959, 10, -4 },
{ -60106, 10, -4 },
{ -60075, 10, -4 },
{ -59579, 10, -4 },
{ -59324, 10, -4 },
{ -4062, 10, -3 },
{ -33764, 10, -4 },
{ -55296, 10, -4 },
{ -48333, 10, -4 },
{ -3828, 10, -4 },
{ -1073, 10, -3 },
{ -24904, 10, -4 },
{ -24904, 10, -4 },
{ 8446, 10, -4 },
{ -29284, 10, -4 },
{ -37754, 10, -4 },
{ -40023, 10, -4 },
{ 452, 10, -3 },
{ 11423, 10, -4 },
{ 22246, 10, -4 },
{ 22246, 10, -4 },
{ 38446, 10, -4 },
{ 29977, 10, -4 },
{ 32246, 10, -4 },
{ 40716, 10, -4 },
{ 60716, 10, -4 },
{ 58446, 10, -4 },
{ 49977, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
14,
27,
27,
28,
29,
30,
31
},
aid2 {
21,
22,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 826, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B38000000000000000000000000000000000000003C40
81000000000000B10000001E00100000000F0CE19806320E83C00400880225D258008208002020
000888810E8C880D263A84B11B86302A66D6118AA807BDDFF28F20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
(3R,5S)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl]-2-oxo-1-azatricy
clo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,5S)-3-[2-[(3,4-dimethoxyphenyl)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 "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
(3R,5S)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-o
xo-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
(3R,5S)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-1-azatricyc
lo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl
(3R,5S)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl]-2-oxid
anylidene-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,5S)-2-keto-3-[2-keto-2-(veratrylamino)ethyl]-1-azatric
yclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H34N2O6/c1-4-34-25(31)26-11-5-7-18-8-6-12-28(2
3(18)26)24(30)19(15-26)14-22(29)27-16-17-9-10-20(32-2)21(13-17)33-3/h9-10,13,1
9H,4-8,11-12,14-16H2,1-3H3,(H,27,29)/t19-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SIBZLKDBKGMJAN-SIBVEZHUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 18, 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 "470.24168681"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H34N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)C12CCCC3=C1N(CCC3)C(=O)C(C2)CC(=O)NCC4=CC(=C(C=C4)
OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@H](C2)CC(=O)NCC4=CC(=
C(C=C4)OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 942, 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 "470.24168681"
}
},
count {
heavy-atom 34,
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
}
}
}