PC-Compounds ::= {
{
id {
id cid 15051753
},
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
},
element {
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,
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,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
28,
28,
28
},
aid2 {
10,
14,
14,
22,
19,
27,
20,
39,
22,
26,
28,
26,
27,
12,
13,
31,
15,
18,
27,
43,
44,
13,
14,
29,
15,
30,
16,
32,
33,
17,
19,
34,
18,
20,
21,
35,
36,
24,
23,
37,
25,
24,
26,
38,
40,
41,
42,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 13,
bottom 14,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 12,
bottom 15,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 2,
bottom 12,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 17,
bottom 19,
below 34,
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
},
conformers {
{
x {
{ 3989, 10, -3 },
{ 4208, 10, -3 },
{ 66818, 10, -4 },
{ 78894, 10, -4 },
{ 494, 10, -2 },
{ 94449, 10, -4 },
{ 80946, 10, -4 },
{ 58955, 10, -4 },
{ 23467, 10, -4 },
{ 47256, 10, -4 },
{ 76252, 10, -4 },
{ 32458, 10, -4 },
{ 24167, 10, -4 },
{ 44668, 10, -4 },
{ 26924, 10, -4 },
{ 57385, 10, -4 },
{ 65156, 10, -4 },
{ 61573, 10, -4 },
{ 57908, 10, -4 },
{ 75418, 10, -4 },
{ 68002, 10, -4 },
{ 41208, 10, -4 },
{ 78303, 10, -4 },
{ 82035, 10, -4 },
{ 32146, 10, -4 },
{ 84566, 10, -4 },
{ 67342, 10, -4 },
{ 100712, 10, -4 },
{ 35621, 10, -4 },
{ 18062, 10, -4 },
{ 2, 10, 0 },
{ 26873, 10, -4 },
{ 20781, 10, -4 },
{ 63049, 10, -4 },
{ 51754, 10, -4 },
{ 56095, 10, -4 },
{ 65714, 10, -4 },
{ 88155, 10, -4 },
{ 85006, 10, -4 },
{ 29525, 10, -4 },
{ 26527, 10, -4 },
{ 34766, 10, -4 },
{ 76576, 10, -4 },
{ 81451, 10, -4 },
{ 105545, 10, -4 },
{ 104595, 10, -4 },
{ 95878, 10, -4 }
},
y {
{ 25358, 10, -4 },
{ -3787, 10, -4 },
{ -166, 10, -2 },
{ -6945, 10, -4 },
{ -19484, 10, -4 },
{ 2647, 10, -3 },
{ 37318, 10, -4 },
{ -32033, 10, -4 },
{ -7172, 10, -4 },
{ 15532, 10, -4 },
{ -31126, 10, -4 },
{ -2784, 10, -4 },
{ 2808, 10, -4 },
{ 5873, 10, -4 },
{ 12421, 10, -4 },
{ -2074, 10, -4 },
{ 4219, 10, -4 },
{ 13555, 10, -4 },
{ -1206, 10, -3 },
{ 2431, 10, -4 },
{ 2175, 10, -3 },
{ -13749, 10, -4 },
{ 202, 10, -2 },
{ 10476, 10, -4 },
{ -17975, 10, -4 },
{ 27996, 10, -4 },
{ -26586, 10, -4 },
{ 34265, 10, -4 },
{ -8117, 10, -4 },
{ 3885, 10, -4 },
{ -12312, 10, -4 },
{ 1862, 10, -3 },
{ 13258, 10, -4 },
{ -4596, 10, -4 },
{ -11304, 10, -4 },
{ -17989, 10, -4 },
{ 27512, 10, -4 },
{ 9482, 10, -4 },
{ -7986, 10, -4 },
{ -12356, 10, -4 },
{ -20596, 10, -4 },
{ -23594, 10, -4 },
{ -37318, 10, -4 },
{ -2775, 10, -3 },
{ 30382, 10, -4 },
{ 39098, 10, -4 },
{ 38148, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
16,
17,
17,
18,
20,
21,
23
},
aid2 {
9,
15,
2,
19,
18,
20,
21,
24,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 689, 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 10
},
{
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 3
},
{
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 7
},
{
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
80000580160000B10000001E00140800000D2CE1980632CE82D00600880224D258008200002522
002088810E6CC91A6632C2F59B9F710867D019DCF987FED8F38EC0000142000A00008000028400
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 "methyl
9-acetoxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.
02,7.010,12]tetradeca-2(7),3,5-triene-4-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 "9-acetyloxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-d
iazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylic acid
methyl 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 "methyl
9-acetyloxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.
1.02,7.010,12]tetradeca-2(7),3,5-triene-4-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 "methyl
9-acetyloxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.
1.02,7.010,12]tetradeca-2(7),3,5-triene-4-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 "methyl
9-acetyloxy-8-(aminocarbonyloxymethyl)-6-oxidanyl-14-oxa-1,11-diazatetracyclo
[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-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 "9-acetoxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-dia
zatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylic acid
methyl 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/C17H19N3O8/c1-7(21)27-17-9(6-26-16(18)24)13-11(20
(28-17)5-10-14(17)19-10)3-8(4-12(13)22)15(23)25-2/h3-4,9-10,14,19,22H,5-6H2,1-
2H3,(H2,18,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HLLYDEPTRNWHNP-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 { -1, 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 "393.11721457"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H19N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.3"
},
{
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)OC12C(C3=C(C=C(C=C3O)C(=O)OC)N(O1)CC4C2N4)COC(=O)N"
},
{
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)OC12C(C3=C(C=C(C=C3O)C(=O)OC)N(O1)CC4C2N4)COC(=O)N"
},
{
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 { 16, 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 "393.11721457"
}
},
count {
heavy-atom 28,
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
}
}
}