PC-Compounds ::= {
{
id {
id cid 10694761
},
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,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32
},
aid2 {
10,
13,
13,
20,
17,
20,
19,
27,
19,
21,
48,
31,
32,
31,
11,
12,
19,
15,
18,
12,
13,
33,
15,
34,
14,
16,
17,
35,
36,
37,
18,
21,
38,
39,
22,
23,
24,
25,
26,
40,
41,
42,
43,
44,
45,
46,
26,
47,
31,
28,
29,
30,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 12,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 15,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 2,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 17,
bottom 16,
below 35,
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
},
conformers {
{
x {
{ 64162, 10, -4 },
{ 69341, 10, -4 },
{ 51503, 10, -4 },
{ 104153, 10, -4 },
{ 97524, 10, -4 },
{ 40732, 10, -4 },
{ 26057, 10, -4 },
{ 39839, 10, -4 },
{ 8698, 10, -3 },
{ 67822, 10, -4 },
{ 77061, 10, -4 },
{ 80888, 10, -4 },
{ 67822, 10, -4 },
{ 58584, 10, -4 },
{ 77061, 10, -4 },
{ 54757, 10, -4 },
{ 50223, 10, -4 },
{ 58584, 10, -4 },
{ 96219, 10, -4 },
{ 61126, 10, -4 },
{ 44452, 10, -4 },
{ 52371, 10, -4 },
{ 57335, 10, -4 },
{ 67245, 10, -4 },
{ 38047, 10, -4 },
{ 42033, 10, -4 },
{ 113392, 10, -4 },
{ 12263, 10, -3 },
{ 117218, 10, -4 },
{ 109565, 10, -4 },
{ 35976, 10, -4 },
{ 2, 10, 0 },
{ 73808, 10, -4 },
{ 84141, 10, -4 },
{ 50731, 10, -4 },
{ 83208, 10, -4 },
{ 7787, 10, -3 },
{ 47431, 10, -4 },
{ 44291, 10, -4 },
{ 5481, 10, -3 },
{ 51598, 10, -4 },
{ 54985, 10, -4 },
{ 63072, 10, -4 },
{ 6234, 10, -3 },
{ 71038, 10, -4 },
{ 72149, 10, -4 },
{ 31903, 10, -4 },
{ 34595, 10, -4 },
{ 120258, 10, -4 },
{ 128358, 10, -4 },
{ 125003, 10, -4 },
{ 122946, 10, -4 },
{ 119591, 10, -4 },
{ 11149, 10, -3 },
{ 103837, 10, -4 },
{ 107192, 10, -4 },
{ 115293, 10, -4 },
{ 24933, 10, -4 },
{ 16245, 10, -4 },
{ 15067, 10, -4 }
},
y {
{ 2764, 10, -4 },
{ -20606, 10, -4 },
{ -23025, 10, -4 },
{ -2911, 10, -4 },
{ -18913, 10, -4 },
{ -8037, 10, -4 },
{ 25774, 10, -4 },
{ 36264, 10, -4 },
{ -5171, 10, -4 },
{ 1583, 10, -3 },
{ -6475, 10, -4 },
{ 2764, 10, -4 },
{ -10301, 10, -4 },
{ -6475, 10, -4 },
{ 12003, 10, -4 },
{ 2764, 10, -4 },
{ -12688, 10, -4 },
{ 12003, 10, -4 },
{ -8998, 10, -4 },
{ -27011, 10, -4 },
{ 1246, 10, -4 },
{ 20364, 10, -4 },
{ -36264, 10, -4 },
{ -34921, 10, -4 },
{ 946, 10, -3 },
{ 19084, 10, -4 },
{ -6737, 10, -4 },
{ -10564, 10, -4 },
{ 2501, 10, -4 },
{ -15976, 10, -4 },
{ 2704, 10, -3 },
{ 3373, 10, -3 },
{ -14328, 10, -4 },
{ 10617, 10, -4 },
{ -3222, 10, -4 },
{ 12812, 10, -4 },
{ 1815, 10, -3 },
{ -7152, 10, -4 },
{ -14491, 10, -4 },
{ 26064, 10, -4 },
{ -33914, 10, -4 },
{ -42002, 10, -4 },
{ -38615, 10, -4 },
{ -38714, 10, -4 },
{ -39825, 10, -4 },
{ -31128, 10, -4 },
{ 8627, 10, -4 },
{ -8917, 10, -4 },
{ -16292, 10, -4 },
{ -12937, 10, -4 },
{ -4836, 10, -4 },
{ 129, 10, -4 },
{ 8229, 10, -4 },
{ 4874, 10, -4 },
{ -13604, 10, -4 },
{ -21704, 10, -4 },
{ -18349, 10, -4 },
{ 37486, 10, -4 },
{ 38664, 10, -4 },
{ 29975, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
16,
16,
18,
21,
22,
25
},
aid2 {
33,
34,
2,
35,
18,
21,
22,
25,
26,
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 { 812, 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 9
},
{
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 4
},
{
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
91000580160000B10000001E00040800000D6CE1980632CE83100600880224D258008200002522
002088010E6CC81A6632C2F59BBF710867C619DCF987FED8F38EC0000142000A00008000028400
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 "O16-tert-butyl O10-methyl
(1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16-diazapentacyclo[11
.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dicarboxylate"
},
{
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 "(1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16
-diazapentacyclo[11.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dic
arboxylic acid O16-tert-butyl ester O10-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 "16-O-tert-butyl 10-O-methyl
(1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-tri
oxa-13,16-diazapentacyclo[11.4.1.01,6.07,12.015,17<
/SUP>]octadeca-7(12),8,10-triene-10,16-dicarboxylate"
},
{
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 "16-O-tert-butyl 10-O-methyl
(1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16-diazapentacyclo[11
.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dicarboxylate"
},
{
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 "O16-tert-butyl O10-methyl
(1S,6R,15S,17S)-3,3-dimethyl-8-oxidanyl-2,4,18-trioxa-13,16-diazapentacyclo[1
1.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dicarboxylate"
},
{
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 "(1S,6R,15S,17S)-8-hydroxy-3,3-dimethyl-2,4,18-trioxa-13,16
-diazapentacyclo[11.4.1.01,6.07,12.015,17]octadeca-7(12),8,10-triene-10,16-dic
arboxylic acid O16-tert-butyl ester O10-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/C22H28N2O8/c1-20(2,3)30-19(27)24-14-9-23-13-7-11(
18(26)28-6)8-15(25)16(13)12-10-29-21(4,5)31-22(12,32-23)17(14)24/h7-8,12,14,17
,25H,9-10H2,1-6H3/t12-,14-,17-,22-,24?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OLFCHWGHXMYDFZ-FLRIASGESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "448.18456586"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H28N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(OCC2C3=C(C=C(C=C3O)C(=O)OC)N4CC5C(C2(O1)O4)N5C(=O)OC(C
)(C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(OC[C@H]2C3=C(C=C(C=C3O)C(=O)OC)N4C[C@H]5[C@@H]([C@@]2(
O1)O4)N5C(=O)OC(C)(C)C)C"
},
{
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 { 107, 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 "448.18456586"
}
},
count {
heavy-atom 32,
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
}
}
}