PC-Compounds ::= {
{
id {
id cid 15051736
},
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,
69,
70,
71,
72,
73
},
element {
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
23,
23,
24,
25,
25,
26,
27,
27,
28,
29,
29,
29,
30,
31,
31,
31,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
13,
17,
17,
26,
22,
29,
23,
32,
22,
24,
34,
26,
30,
38,
30,
39,
32,
34,
15,
16,
22,
18,
21,
32,
58,
59,
16,
17,
43,
18,
44,
19,
45,
46,
20,
23,
47,
21,
24,
25,
48,
49,
28,
27,
50,
31,
28,
30,
51,
33,
52,
53,
54,
55,
56,
57,
36,
37,
35,
60,
61,
62,
40,
63,
41,
64,
65,
66,
67,
68,
69,
70,
42,
71,
42,
72,
73
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 12,
top 16,
bottom 17,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 15,
bottom 18,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 2,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 20,
bottom 23,
below 47,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 8751, 10, -3 },
{ 89699, 10, -4 },
{ 55519, 10, -4 },
{ 114438, 10, -4 },
{ 69878, 10, -4 },
{ 126513, 10, -4 },
{ 99358, 10, -4 },
{ 142068, 10, -4 },
{ 128566, 10, -4 },
{ 106574, 10, -4 },
{ 142754, 10, -4 },
{ 71086, 10, -4 },
{ 94876, 10, -4 },
{ 123871, 10, -4 },
{ 80077, 10, -4 },
{ 71787, 10, -4 },
{ 92288, 10, -4 },
{ 74543, 10, -4 },
{ 105004, 10, -4 },
{ 112776, 10, -4 },
{ 109192, 10, -4 },
{ 65494, 10, -4 },
{ 105528, 10, -4 },
{ 123037, 10, -4 },
{ 115622, 10, -4 },
{ 92288, 10, -4 },
{ 125922, 10, -4 },
{ 129655, 10, -4 },
{ 49927, 10, -4 },
{ 132185, 10, -4 },
{ 85216, 10, -4 },
{ 114961, 10, -4 },
{ 39951, 10, -4 },
{ 136371, 10, -4 },
{ 139847, 10, -4 },
{ 34359, 10, -4 },
{ 35568, 10, -4 },
{ 148331, 10, -4 },
{ 134829, 10, -4 },
{ 24384, 10, -4 },
{ 25592, 10, -4 },
{ 2, 10, 0 },
{ 8324, 10, -3 },
{ 65681, 10, -4 },
{ 74493, 10, -4 },
{ 684, 10, -2 },
{ 110668, 10, -4 },
{ 99374, 10, -4 },
{ 103715, 10, -4 },
{ 113333, 10, -4 },
{ 135775, 10, -4 },
{ 48427, 10, -4 },
{ 55591, 10, -4 },
{ 126058, 10, -4 },
{ 80832, 10, -4 },
{ 80832, 10, -4 },
{ 896, 10, -2 },
{ 124196, 10, -4 },
{ 129071, 10, -4 },
{ 134033, 10, -4 },
{ 142001, 10, -4 },
{ 14566, 10, -3 },
{ 37077, 10, -4 },
{ 39035, 10, -4 },
{ 153165, 10, -4 },
{ 152214, 10, -4 },
{ 143498, 10, -4 },
{ 139662, 10, -4 },
{ 138712, 10, -4 },
{ 129995, 10, -4 },
{ 20917, 10, -4 },
{ 22874, 10, -4 },
{ 13815, 10, -4 }
},
y {
{ 2146, 10, -3 },
{ -7685, 10, -4 },
{ -18663, 10, -4 },
{ -20498, 10, -4 },
{ -28348, 10, -4 },
{ -10843, 10, -4 },
{ -24415, 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 },
{ 322, 10, -4 },
{ 9657, 10, -4 },
{ -1936, 10, -3 },
{ -15958, 10, -4 },
{ -1466, 10, -4 },
{ 17852, 10, -4 },
{ -17344, 10, -4 },
{ 16302, 10, -4 },
{ 6578, 10, -4 },
{ -26953, 10, -4 },
{ 24098, 10, -4 },
{ -24415, 10, -4 },
{ -30484, 10, -4 },
{ -26256, 10, -4 },
{ -12521, 10, -4 },
{ -21898, 10, -4 },
{ -34546, 10, -4 },
{ -17268, 10, -4 },
{ 30367, 10, -4 },
{ 41216, 10, -4 },
{ -33848, 10, -4 },
{ -1657, 10, -3 },
{ -2486, 10, -3 },
{ -12014, 10, -4 },
{ -13, 10, -4 },
{ 14722, 10, -4 },
{ 9361, 10, -4 },
{ -8493, 10, -4 },
{ -15202, 10, -4 },
{ -21887, 10, -4 },
{ 23615, 10, -4 },
{ 5584, 10, -4 },
{ -32969, 10, -4 },
{ -29475, 10, -4 },
{ 25044, 10, -4 },
{ -20031, 10, -4 },
{ -28799, 10, -4 },
{ -28799, 10, -4 },
{ -41216, 10, -4 },
{ -31647, 10, -4 },
{ -24053, 10, -4 },
{ -27712, 10, -4 },
{ -19743, 10, -4 },
{ -40118, 10, -4 },
{ -12128, 10, -4 },
{ 26484, 10, -4 },
{ 35201, 10, -4 },
{ 34251, 10, -4 },
{ 37332, 10, -4 },
{ 46049, 10, -4 },
{ 45099, 10, -4 },
{ -38988, 10, -4 },
{ -10997, 10, -4 },
{ -24428, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
19,
20,
20,
21,
24,
25,
27,
33,
33,
36,
37,
40,
41
},
aid2 {
12,
18,
2,
23,
21,
24,
25,
28,
27,
28,
36,
37,
40,
41,
42,
42
}
}
}
}
}
},
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 { 103, 10, 1 }
},
{
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 12
},
{
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 13
},
{
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 '00000371E07B3C000000000000000000000016000000000000003C78
81000580160000B14000001E00140000000D2CF1980732CE83500400880224D258008208002122
002888000E6C891E6622C4F19BBF3A28E7C619DCE807F0D0F30EC0000142000A00008000028400
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 "benzyl
6,9-diacetoxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-14-oxa-1,11-diazatet
racyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-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 "6,9-diacetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)
-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-ca
rboxylic acid (phenylmethyl) 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 "benzyl
6,9-diacetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-14-oxa-1,11-diazat
etracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11
-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 "benzyl
6,9-diacetyloxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-14-oxa-1,11-diazat
etracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-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 "(phenylmethyl)
6,9-diacetyloxy-8-(aminocarbonyloxymethyl)-4-(dimethoxymethyl)-14-oxa-1,11-di
azatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-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 "6,9-diacetoxy-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-1
4-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carb
oxylic acid benzyl 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/C28H31N3O11/c1-15(32)40-22-11-18(25(36-3)37-4)10-
20-23(22)19(14-38-26(29)34)28(41-16(2)33)24-21(12-30(20)42-28)31(24)27(35)39-1
3-17-8-6-5-7-9-17/h5-11,19,21,24-25H,12-14H2,1-4H3,(H2,29,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ROJULEQVFJJCCS-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 { 16, 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 "585.19585881"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H31N3O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.6"
},
{
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(=O)OCC5=CC=CC=C5)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(=O)OCC5=CC=CC=C5)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 { 165, 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 "585.19585881"
}
},
count {
heavy-atom 42,
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
}
}
}