PC-Compounds ::= {
{
id {
id cid 10929900
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42
},
aid2 {
13,
16,
16,
50,
21,
27,
22,
29,
21,
23,
30,
29,
31,
28,
29,
30,
32,
30,
14,
15,
21,
17,
20,
15,
16,
43,
17,
44,
18,
45,
46,
19,
22,
47,
20,
23,
24,
48,
49,
25,
26,
51,
26,
52,
28,
53,
54,
55,
56,
33,
34,
35,
36,
37,
57,
38,
58,
40,
59,
41,
60,
39,
61,
39,
62,
63,
42,
64,
42,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 12,
top 15,
bottom 16,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 17,
bottom 14,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 2,
bottom 14,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 22,
bottom 19,
below 47,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 57583, 10, -4 },
{ 59772, 10, -4 },
{ 25592, 10, -4 },
{ 84511, 10, -4 },
{ 39951, 10, -4 },
{ 96586, 10, -4 },
{ 76647, 10, -4 },
{ 112141, 10, -4 },
{ 93944, 10, -4 },
{ 10992, 10, -3 },
{ 112827, 10, -4 },
{ 4116, 10, -3 },
{ 64949, 10, -4 },
{ 5015, 10, -3 },
{ 4186, 10, -3 },
{ 6236, 10, -3 },
{ 44616, 10, -4 },
{ 75077, 10, -4 },
{ 82849, 10, -4 },
{ 79265, 10, -4 },
{ 35568, 10, -4 },
{ 75601, 10, -4 },
{ 93111, 10, -4 },
{ 85695, 10, -4 },
{ 99728, 10, -4 },
{ 95995, 10, -4 },
{ 2, 10, 0 },
{ 102258, 10, -4 },
{ 85034, 10, -4 },
{ 106444, 10, -4 },
{ 77171, 10, -4 },
{ 119778, 10, -4 },
{ 86081, 10, -4 },
{ 68784, 10, -4 },
{ 12616, 10, -3 },
{ 123253, 10, -4 },
{ 86604, 10, -4 },
{ 69308, 10, -4 },
{ 78218, 10, -4 },
{ 136019, 10, -4 },
{ 133111, 10, -4 },
{ 139494, 10, -4 },
{ 53876, 10, -4 },
{ 34813, 10, -4 },
{ 44566, 10, -4 },
{ 38473, 10, -4 },
{ 80741, 10, -4 },
{ 69447, 10, -4 },
{ 73788, 10, -4 },
{ 64156, 10, -4 },
{ 83406, 10, -4 },
{ 105848, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 100014, 10, -4 },
{ 91281, 10, -4 },
{ 6326, 10, -3 },
{ 124006, 10, -4 },
{ 119296, 10, -4 },
{ 92128, 10, -4 },
{ 64108, 10, -4 },
{ 78542, 10, -4 },
{ 139976, 10, -4 },
{ 135266, 10, -4 },
{ 145606, 10, -4 }
},
y {
{ 39466, 10, -4 },
{ 10321, 10, -4 },
{ -657, 10, -4 },
{ -2492, 10, -4 },
{ -10342, 10, -4 },
{ 7163, 10, -4 },
{ -17925, 10, -4 },
{ 40578, 10, -4 },
{ -17018, 10, -4 },
{ -3892, 10, -4 },
{ 13183, 10, -4 },
{ 6936, 10, -4 },
{ 2964, 10, -3 },
{ 11324, 10, -4 },
{ 16916, 10, -4 },
{ 19981, 10, -4 },
{ 26529, 10, -4 },
{ 12034, 10, -4 },
{ 18328, 10, -4 },
{ 27663, 10, -4 },
{ -1354, 10, -4 },
{ 2048, 10, -4 },
{ 1654, 10, -3 },
{ 35858, 10, -4 },
{ 24584, 10, -4 },
{ 34308, 10, -4 },
{ -8947, 10, -4 },
{ 42104, 10, -4 },
{ -12478, 10, -4 },
{ 5485, 10, -4 },
{ -27911, 10, -4 },
{ -5571, 10, -4 },
{ -32451, 10, -4 },
{ -33357, 10, -4 },
{ 2128, 10, -4 },
{ -14947, 10, -4 },
{ -42437, 10, -4 },
{ -43344, 10, -4 },
{ -47884, 10, -4 },
{ 449, 10, -4 },
{ -16626, 10, -4 },
{ -8927, 10, -4 },
{ 3684, 10, -4 },
{ 21669, 10, -4 },
{ 32728, 10, -4 },
{ 27366, 10, -4 },
{ 9512, 10, -4 },
{ 2804, 10, -4 },
{ -3881, 10, -4 },
{ 5937, 10, -4 },
{ 4162, 10, -3 },
{ 2359, 10, -3 },
{ -548, 10, -3 },
{ -14087, 10, -4 },
{ -12414, 10, -4 },
{ 47884, 10, -4 },
{ -29074, 10, -4 },
{ -30543, 10, -4 },
{ 7941, 10, -4 },
{ -1972, 10, -3 },
{ -45252, 10, -4 },
{ -4672, 10, -3 },
{ -54075, 10, -4 },
{ 5222, 10, -4 },
{ -22439, 10, -4 },
{ -9968, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
18,
19,
19,
20,
23,
24,
25,
31,
31,
32,
32,
33,
34,
35,
36,
37,
38,
40,
41
},
aid2 {
43,
44,
2,
22,
20,
23,
24,
25,
26,
26,
33,
34,
35,
36,
37,
38,
40,
41,
39,
39,
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 11
},
{
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
C1020580160000B15000001E00040800000D2CE1980632CE8310060088022C52D8008208002522
002888010E6CC81E6632C4F59BB4732867C619DCE987FED8F38EC0000142000A00008000028400
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
(8R,9R,10S,12S)-4-formyl-9-hydroxy-6-phenoxycarbonyloxy-8-(phenoxycarbonyloxy
methyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien
e-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 "(8R,9R,10S,12S)-4-formyl-9-hydroxy-6-[oxo(phenoxy)methoxy]
-8-[[oxo(phenoxy)methoxy]methyl]-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12
]tetradeca-2(7),3,5-triene-11-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
(8R,9R,10S,12S)-4-formyl-9-hydroxy-6-phenoxycarbo
nyloxy-8-(phenoxycarbonyloxymethyl)-14-oxa-1,11-diazatetracyclo[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 "methyl
(8R,9R,10S,12S)-4-formyl-9-hydroxy-6-phenoxycarbonyloxy-8-(phenoxycarbonyloxy
methyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien
e-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 "methyl
(8R,9R,10S,12S)-4-methanoyl-9-oxidanyl-6-phenoxycarbonyloxy-8-(phenoxycarbony
loxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-t
riene-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 "(8R,9R,10S,12S)-6-carbophenoxyoxy-8-(carbophenoxyoxymethyl
)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2
(7),3,5-triene-11-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/C29H24N2O11/c1-37-26(33)31-22-14-30-21-12-17(15-3
2)13-23(41-28(35)40-19-10-6-3-7-11-19)24(21)20(29(36,42-30)25(22)31)16-38-27(3
4)39-18-8-4-2-5-9-18/h2-13,15,20,22,25,36H,14,16H2,1H3/t20-,22-,25-,29+,31?/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LZECBTXAVZBWKA-HZQYAXLWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "576.13800959"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H24N2O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)OC5=CC=CC=C5)C=O)N(C2
)O3)COC(=O)OC6=CC=CC=C6)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)N1[C@@H]2[C@H]1[C@]3([C@H](C4=C(C=C(C=C4OC(=O)OC5=C
C=CC=C5)C=O)N(C2)O3)COC(=O)OC6=CC=CC=C6)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 { 15, 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 "576.13800959"
}
},
count {
heavy-atom 42,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}