PC-Compounds ::= {
{
id {
id cid 6442272
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
8,
9,
10,
34,
11,
12,
26,
28,
26,
10,
11,
30,
9,
10,
29,
11,
12,
13,
14,
31,
32,
33,
15,
16,
35,
36,
37,
17,
38,
18,
39,
40,
19,
41,
42,
20,
43,
21,
44,
22,
23,
45,
46,
47,
24,
48,
25,
26,
27,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 10,
bottom 9,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 7,
bottom 8,
below 13,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 12,
lbottom 15,
right 16,
rtop 38,
rbottom 17,
parity opposite,
type planar
},
planar {
left 19,
ltop 18,
lbottom 43,
right 20,
rtop 44,
rbottom 21,
parity opposite,
type planar
},
planar {
left 21,
ltop 20,
lbottom 22,
right 23,
rtop 48,
rbottom 24,
parity opposite,
type planar
},
planar {
left 24,
ltop 23,
lbottom 26,
right 25,
rtop 27,
rbottom 49,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 50254, 10, -4 },
{ 23988, 10, -4 },
{ 24646, 10, -4 },
{ 41588, 10, -4 },
{ 131588, 10, -4 },
{ 116588, 10, -4 },
{ 262, 10, -2 },
{ 41588, 10, -4 },
{ 41588, 10, -4 },
{ 32078, 10, -4 },
{ 32078, 10, -4 },
{ 46588, 10, -4 },
{ 35168, 10, -4 },
{ 56588, 10, -4 },
{ 61588, 10, -4 },
{ 61588, 10, -4 },
{ 71588, 10, -4 },
{ 76588, 10, -4 },
{ 86588, 10, -4 },
{ 91588, 10, -4 },
{ 101588, 10, -4 },
{ 106588, 10, -4 },
{ 106588, 10, -4 },
{ 116588, 10, -4 },
{ 121588, 10, -4 },
{ 121588, 10, -4 },
{ 116588, 10, -4 },
{ 136588, 10, -4 },
{ 45045, 10, -4 },
{ 2, 10, 0 },
{ 29272, 10, -4 },
{ 37084, 10, -4 },
{ 41065, 10, -4 },
{ 24636, 10, -4 },
{ 56219, 10, -4 },
{ 64688, 10, -4 },
{ 66958, 10, -4 },
{ 58488, 10, -4 },
{ 70512, 10, -4 },
{ 77414, 10, -4 },
{ 77665, 10, -4 },
{ 70762, 10, -4 },
{ 89688, 10, -4 },
{ 88488, 10, -4 },
{ 101219, 10, -4 },
{ 109688, 10, -4 },
{ 111958, 10, -4 },
{ 103488, 10, -4 },
{ 127788, 10, -4 },
{ 111219, 10, -4 },
{ 113488, 10, -4 },
{ 121958, 10, -4 },
{ 141958, 10, -4 },
{ 139688, 10, -4 },
{ 131219, 10, -4 }
},
y {
{ -22744, 10, -4 },
{ -36712, 10, -4 },
{ -7962, 10, -4 },
{ -423, 10, -4 },
{ 34218, 10, -4 },
{ 42878, 10, -4 },
{ -22744, 10, -4 },
{ -27744, 10, -4 },
{ -17744, 10, -4 },
{ -30834, 10, -4 },
{ -14654, 10, -4 },
{ -9084, 10, -4 },
{ -40345, 10, -4 },
{ -9084, 10, -4 },
{ -17744, 10, -4 },
{ -423, 10, -4 },
{ -423, 10, -4 },
{ 8237, 10, -4 },
{ 8237, 10, -4 },
{ 16897, 10, -4 },
{ 16897, 10, -4 },
{ 8237, 10, -4 },
{ 25557, 10, -4 },
{ 25557, 10, -4 },
{ 16897, 10, -4 },
{ 34218, 10, -4 },
{ 8237, 10, -4 },
{ 42878, 10, -4 },
{ -35509, 10, -4 },
{ -22744, 10, -4 },
{ -4226, 10, -3 },
{ -46241, 10, -4 },
{ -38429, 10, -4 },
{ -42878, 10, -4 },
{ -20844, 10, -4 },
{ -23113, 10, -4 },
{ -14644, 10, -4 },
{ 4946, 10, -4 },
{ -6529, 10, -4 },
{ -2544, 10, -4 },
{ 14343, 10, -4 },
{ 10357, 10, -4 },
{ 2868, 10, -4 },
{ 22266, 10, -4 },
{ 5137, 10, -4 },
{ 2868, 10, -4 },
{ 11337, 10, -4 },
{ 30927, 10, -4 },
{ 16897, 10, -4 },
{ 11337, 10, -4 },
{ 2868, 10, -4 },
{ 5137, 10, -4 },
{ 39778, 10, -4 },
{ 48247, 10, -4 },
{ 45978, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy
},
aid1 {
8,
9,
10
},
aid2 {
29,
12,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 806, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371E07A38000000000000000000000012000001600000002C00
00000000000000000000001E00100800000C5CA18002020802C006008802A1D218020000002000
000808014000490B041E08A10407500007F4009BA183BEC0000E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabi
cyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxo-undeca-3,5,9-trienoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-methyl-
2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-tr
ienoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethy
l-11-oxoundeca-3,5,9-trienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabi
cyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,5R)-4-methyl-4-oxidanyl-2-ox
idanylidene-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-11-oxidanylidene-undeca-3,5,9
-trienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2E,3E,5E,9E)-2-ethylidene-11-[(1R,5R)-4-hydroxy-2-keto-4-
methyl-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-11-keto-4,10-dimethyl-undeca-3,5,9
-trienoic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H27NO6/c1-6-15(17(24)27-5)12-13(2)10-8-7-9-11-
14(3)16(23)21-18(28-21)20(4,26)22-19(21)25/h6,8,10-12,18,26H,7,9H2,1-5H3,(H,22
,25)/b10-8+,13-12+,14-11+,15-6+/t18-,20?,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GFRNQYUCUNYIEN-ZLXMTJSISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "389.18383758"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H27NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "389.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C(C=C(C)C=CCCC=C(C)C(=O)C12C(O1)C(NC2=O)(C)O)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C=C(\C=C(/C)\C=C\CC/C=C(\C)/C(=O)[C@@]12[C@@H](O1)C(NC2=
O)(C)O)/C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "389.18383758"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}