PC-Compounds ::= {
{
id {
id cid 15051752
},
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,
o,
o,
o,
o,
n,
n,
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,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
27,
28,
28,
28,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
11,
15,
15,
24,
21,
29,
22,
30,
24,
27,
32,
27,
33,
29,
30,
13,
14,
18,
16,
20,
29,
50,
51,
14,
15,
34,
16,
35,
17,
36,
37,
19,
21,
38,
39,
40,
41,
20,
22,
23,
42,
43,
26,
25,
44,
28,
26,
27,
45,
46,
47,
48,
49,
31,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
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,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 10,
top 14,
bottom 15,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 13,
bottom 16,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 2,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 19,
bottom 21,
below 38,
parity any,
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 {
{ 42015, 10, -4 },
{ 44205, 10, -4 },
{ 68943, 10, -4 },
{ 81018, 10, -4 },
{ 51525, 10, -4 },
{ 96574, 10, -4 },
{ 83071, 10, -4 },
{ 6108, 10, -3 },
{ 97259, 10, -4 },
{ 25592, 10, -4 },
{ 49381, 10, -4 },
{ 78377, 10, -4 },
{ 34583, 10, -4 },
{ 26292, 10, -4 },
{ 46793, 10, -4 },
{ 29049, 10, -4 },
{ 5951, 10, -3 },
{ 2, 10, 0 },
{ 67281, 10, -4 },
{ 63698, 10, -4 },
{ 60033, 10, -4 },
{ 77543, 10, -4 },
{ 70127, 10, -4 },
{ 43333, 10, -4 },
{ 80428, 10, -4 },
{ 8416, 10, -3 },
{ 86691, 10, -4 },
{ 34271, 10, -4 },
{ 69467, 10, -4 },
{ 90877, 10, -4 },
{ 94352, 10, -4 },
{ 102837, 10, -4 },
{ 89334, 10, -4 },
{ 37746, 10, -4 },
{ 20187, 10, -4 },
{ 28998, 10, -4 },
{ 22906, 10, -4 },
{ 65174, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 53879, 10, -4 },
{ 5822, 10, -3 },
{ 67838, 10, -4 },
{ 9028, 10, -3 },
{ 80563, 10, -4 },
{ 3165, 10, -3 },
{ 28652, 10, -4 },
{ 36891, 10, -4 },
{ 78701, 10, -4 },
{ 83576, 10, -4 },
{ 88539, 10, -4 },
{ 96507, 10, -4 },
{ 100166, 10, -4 },
{ 10767, 10, -3 },
{ 10672, 10, -3 },
{ 98003, 10, -4 },
{ 94168, 10, -4 },
{ 93218, 10, -4 },
{ 84501, 10, -4 }
},
y {
{ 2146, 10, -3 },
{ -7685, 10, -4 },
{ -20498, 10, -4 },
{ -10843, 10, -4 },
{ -23382, 10, -4 },
{ 22572, 10, -4 },
{ 3342, 10, -3 },
{ -35931, 10, -4 },
{ -4823, 10, -4 },
{ -1107, 10, -3 },
{ 11634, 10, -4 },
{ -35024, 10, -4 },
{ -6682, 10, -4 },
{ -109, 10, -3 },
{ 1975, 10, -4 },
{ 8523, 10, -4 },
{ -5972, 10, -4 },
{ -1936, 10, -3 },
{ 322, 10, -4 },
{ 9657, 10, -4 },
{ -15958, 10, -4 },
{ -1466, 10, -4 },
{ 17852, 10, -4 },
{ -17646, 10, -4 },
{ 16302, 10, -4 },
{ 6578, 10, -4 },
{ 24098, 10, -4 },
{ -21873, 10, -4 },
{ -30484, 10, -4 },
{ -12521, 10, -4 },
{ -21898, 10, -4 },
{ 30367, 10, -4 },
{ 41216, 10, -4 },
{ -12014, 10, -4 },
{ -13, 10, -4 },
{ 14722, 10, -4 },
{ 9361, 10, -4 },
{ -8493, 10, -4 },
{ -15893, 10, -4 },
{ -245, 10, -2 },
{ -22827, 10, -4 },
{ -15202, 10, -4 },
{ -21887, 10, -4 },
{ 23615, 10, -4 },
{ 5584, 10, -4 },
{ 25044, 10, -4 },
{ -16254, 10, -4 },
{ -24494, 10, -4 },
{ -27492, 10, -4 },
{ -41216, 10, -4 },
{ -31647, 10, -4 },
{ -24053, 10, -4 },
{ -27712, 10, -4 },
{ -19743, 10, -4 },
{ 26484, 10, -4 },
{ 35201, 10, -4 },
{ 34251, 10, -4 },
{ 37332, 10, -4 },
{ 46049, 10, -4 },
{ 45099, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
19,
19,
20,
22,
23,
25
},
aid2 {
10,
16,
2,
21,
20,
22,
23,
26,
25,
26
}
}
}
}
}
},
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 { 793, 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 11
},
{
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 10
},
{
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 '00000371E07B3C000000000000000000000016000000000000003C58
80000580160000B10000001E00140000000D2CF1980732CE83500400880224D258008208002122
002088000E6C891E6622C4F19BBF3A28E7C019DCE807F0D0F30EC0000142000A00008000028400
140000000000000000'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 "[9-acetoxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11-m
ethyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6
-yl] acetate"
},
{
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 "acetic acid
[9-acetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11-methyl-14-oxa-1,11
-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] 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 "[9-acetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11
-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]te
tradeca-2(7),3,5-trien-6-yl] acetate"
},
{
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 "[9-acetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11
-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien
-6-yl] acetate"
},
{
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 "[9-acetyloxy-8-(aminocarbonyloxymethyl)-4-(dimethoxymethyl
)-11-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-t
rien-6-yl] ethanoate"
},
{
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 "acetic acid
[9-acetoxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-11-methyl-14-oxa-1,11-d
iazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] 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/C21H27N3O9/c1-10(25)31-16-7-12(19(28-4)29-5)6-14-
17(16)13(9-30-20(22)27)21(32-11(2)26)18-15(23(18)3)8-24(14)33-21/h6-7,13,15,18
-19H,8-9H2,1-5H3,(H2,22,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GSOHYQKBPVNCBY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "465.17472945"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H27N3O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C)CN2O3)OC(=O)C)COC(=O)N)C(
OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C)CN2O3)OC(=O)C)COC(=O)N)C(
OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 139, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.17472945"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}