PC-Compounds ::= {
{
id {
id cid 16758817
},
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
},
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,
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,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
8,
9,
11,
20,
11,
21,
12,
34,
18,
19,
18,
19,
23,
9,
11,
25,
12,
26,
12,
13,
14,
27,
14,
28,
15,
18,
29,
17,
16,
19,
30,
17,
31,
32,
33,
22,
35,
36,
22,
37,
38,
39,
40,
24,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 11,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 12,
top 13,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 10,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 18,
bottom 15,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 19,
bottom 16,
below 30,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 28665, 10, -4 },
{ 45986, 10, -4 },
{ 37326, 10, -4 },
{ 50291, 10, -4 },
{ 8141, 10, -3 },
{ 67317, 10, -4 },
{ 28665, 10, -4 },
{ 28665, 10, -4 },
{ 45986, 10, -4 },
{ 37326, 10, -4 },
{ 37326, 10, -4 },
{ 54925, 10, -4 },
{ 45986, 10, -4 },
{ 63986, 10, -4 },
{ 63986, 10, -4 },
{ 54925, 10, -4 },
{ 57026, 10, -4 },
{ 71609, 10, -4 },
{ 28665, 10, -4 },
{ 45986, 10, -4 },
{ 37326, 10, -4 },
{ 7225, 10, -3 },
{ 82249, 10, -4 },
{ 25566, 10, -4 },
{ 25566, 10, -4 },
{ 5338, 10, -3 },
{ 42695, 10, -4 },
{ 47998, 10, -4 },
{ 71769, 10, -4 },
{ 66076, 10, -4 },
{ 70094, 10, -4 },
{ 54854, 10, -4 },
{ 31956, 10, -4 },
{ 2256, 10, -3 },
{ 26545, 10, -4 },
{ 48106, 10, -4 },
{ 52092, 10, -4 },
{ 3334, 10, -3 },
{ 41311, 10, -4 },
{ 73279, 10, -4 },
{ 66407, 10, -4 },
{ 82297, 10, -4 },
{ 88449, 10, -4 },
{ 82202, 10, -4 }
},
y {
{ -207, 10, -4 },
{ -15207, 10, -4 },
{ -15207, 10, -4 },
{ 19793, 10, -4 },
{ 2767, 10, -3 },
{ 10022, 10, -4 },
{ 21432, 10, -4 },
{ -5207, 10, -4 },
{ 4793, 10, -4 },
{ 4793, 10, -4 },
{ -10207, 10, -4 },
{ 9793, 10, -4 },
{ 10139, 10, -4 },
{ -5207, 10, -4 },
{ 5001, 10, -4 },
{ -5415, 10, -4 },
{ -10554, 10, -4 },
{ 20279, 10, -4 },
{ 12008, 10, -4 },
{ -25207, 10, -4 },
{ -25207, 10, -4 },
{ -30207, 10, -4 },
{ 3013, 10, -3 },
{ 30207, 10, -4 },
{ -10577, 10, -4 },
{ 10163, 10, -4 },
{ 6, 10, -2 },
{ 12893, 10, -4 },
{ 15065, 10, -4 },
{ 1584, 10, -4 },
{ -11252, 10, -4 },
{ -4354, 10, -4 },
{ -16753, 10, -4 },
{ 22893, 10, -4 },
{ -2413, 10, -3 },
{ -31033, 10, -4 },
{ -31033, 10, -4 },
{ -2413, 10, -3 },
{ -34957, 10, -4 },
{ -34957, 10, -4 },
{ 36244, 10, -4 },
{ 32206, 10, -4 },
{ 24007, 10, -4 },
{ 30255, 10, -4 },
{ 36407, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
8,
9,
10,
12,
13,
15
},
aid2 {
1,
1,
27,
4,
29,
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 { 639, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 1
},
{
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 '00000371E07A38000000000000000000000012000001600000003440
80000480000040800000001E00000800000D14E180060208030006008802215210000000002000
0000080108000811141200A10026500005C6208F2003FFFCFECE80000000000000004200021000
108000000000000000'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 "(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14
'-hydroxy-spiro[1,3-dioxane-2,10
'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-dione"
},
{
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 "(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14
'-hydroxyspiro[1,3-dioxane-2,10
'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-dione"
},
{
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 "(1'S,2'R,6'S,11'<
I>S,13'R,14'S)-4'-ethyl-14'-hydroxyspiro
[1,3-dioxane-2,10'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,
13]tetradec-8-ene]-3',5'-dione"
},
{
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 "(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14
'-hydroxyspiro[1,3-dioxane-2,10
'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-dione"
},
{
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 "(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14
'-oxidanyl-spiro[1,3-dioxane-2,10
'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-dione"
},
{
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 "(1'S,2'R,6'S,11'S,13'R,14'S)-4'-ethyl-14
'-hydroxy-spiro[1,3-dioxane-2,10
'-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene]-3',5'-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H21NO6/c1-2-18-15(20)8-4-5-9-11(10(8)16(18)21)
12(19)13-14(24-13)17(9)22-6-3-7-23-17/h5,8,10-14,19H,2-4,6-7H2,1H3/t8-,10-,11+
,12-,13+,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FEVFRDJKJYQGTD-AYOIDZNCSA-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 "335.13688739"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H21NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "335.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=O)C2CC=C3C(C2C1=O)C(C4C(C35OCCCO5)O4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)[C@@H]([C@@H]4[C@@H](
C35OCCCO5)O4)O"
},
{
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 { 886, 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 "335.13688739"
}
},
count {
heavy-atom 24,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}