PC-Compounds ::= {
{
id {
id cid 10789040
},
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
},
element {
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,
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,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31
},
aid2 {
11,
14,
14,
38,
19,
26,
20,
42,
19,
21,
22,
43,
30,
31,
30,
12,
13,
19,
16,
18,
13,
14,
32,
16,
33,
15,
17,
20,
21,
34,
35,
18,
22,
23,
36,
37,
39,
24,
25,
40,
25,
41,
30,
27,
28,
29,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 10,
top 13,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 16,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 2,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 20,
bottom 17,
below 21,
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
},
conformers {
{
x {
{ 65873, 10, -4 },
{ 68063, 10, -4 },
{ 33882, 10, -4 },
{ 70441, 10, -4 },
{ 48242, 10, -4 },
{ 84274, 10, -4 },
{ 104876, 10, -4 },
{ 120431, 10, -4 },
{ 106929, 10, -4 },
{ 4945, 10, -3 },
{ 73239, 10, -4 },
{ 58441, 10, -4 },
{ 5015, 10, -3 },
{ 70651, 10, -4 },
{ 83368, 10, -4 },
{ 52907, 10, -4 },
{ 91139, 10, -4 },
{ 87556, 10, -4 },
{ 43858, 10, -4 },
{ 78828, 10, -4 },
{ 88814, 10, -4 },
{ 101401, 10, -4 },
{ 93985, 10, -4 },
{ 108018, 10, -4 },
{ 104285, 10, -4 },
{ 2829, 10, -3 },
{ 22698, 10, -4 },
{ 2, 10, 0 },
{ 36581, 10, -4 },
{ 110549, 10, -4 },
{ 126695, 10, -4 },
{ 62167, 10, -4 },
{ 43104, 10, -4 },
{ 52856, 10, -4 },
{ 46764, 10, -4 },
{ 80222, 10, -4 },
{ 7422, 10, -3 },
{ 72447, 10, -4 },
{ 95006, 10, -4 },
{ 91697, 10, -4 },
{ 114138, 10, -4 },
{ 70765, 10, -4 },
{ 110988, 10, -4 },
{ 17558, 10, -4 },
{ 19232, 10, -4 },
{ 27838, 10, -4 },
{ 23467, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 33114, 10, -4 },
{ 41721, 10, -4 },
{ 40048, 10, -4 },
{ 131528, 10, -4 },
{ 130578, 10, -4 },
{ 121861, 10, -4 }
},
y {
{ 22372, 10, -4 },
{ -6773, 10, -4 },
{ -17751, 10, -4 },
{ -19416, 10, -4 },
{ -27436, 10, -4 },
{ -22357, 10, -4 },
{ -9931, 10, -4 },
{ 23484, 10, -4 },
{ 34332, 10, -4 },
{ -10158, 10, -4 },
{ 12546, 10, -4 },
{ -577, 10, -3 },
{ -178, 10, -4 },
{ 2886, 10, -4 },
{ -506, 10, -3 },
{ 9434, 10, -4 },
{ 1233, 10, -4 },
{ 10569, 10, -4 },
{ -18448, 10, -4 },
{ -1397, 10, -3 },
{ -13447, 10, -4 },
{ -555, 10, -4 },
{ 18764, 10, -4 },
{ 749, 10, -3 },
{ 17214, 10, -4 },
{ -26041, 10, -4 },
{ -34332, 10, -4 },
{ -20449, 10, -4 },
{ -31633, 10, -4 },
{ 2501, 10, -3 },
{ 31279, 10, -4 },
{ -1341, 10, -3 },
{ 4575, 10, -4 },
{ 15634, 10, -4 },
{ 10272, 10, -4 },
{ -20011, 10, -4 },
{ -9821, 10, -4 },
{ -11157, 10, -4 },
{ -13122, 10, -4 },
{ 24526, 10, -4 },
{ 6496, 10, -4 },
{ -25608, 10, -4 },
{ -10972, 10, -4 },
{ -30865, 10, -4 },
{ -39472, 10, -4 },
{ -37799, 10, -4 },
{ -15309, 10, -4 },
{ -16982, 10, -4 },
{ -25589, 10, -4 },
{ -36773, 10, -4 },
{ -351, 10, -2 },
{ -26493, 10, -4 },
{ 27396, 10, -4 },
{ 36112, 10, -4 },
{ 35162, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
17,
17,
18,
22,
23,
24
},
aid2 {
32,
33,
2,
21,
18,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 785, 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 6
},
{
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
80000580160000B10000001E00040800000E6CE1980632CE8310060088022CD2D8008200002522
002088010E6CC80A7636C2F59B9C710867E619D8F987FED9F39FC0000142000A00008000028400
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 "O11-tert-butyl O4-methyl
(8R,9S,10S,12S)-8-formyl-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatet
racyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-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 "(8R,9S,10S,12S)-8-formyl-6,9-dihydroxy-8-(hydroxymethyl)-1
4-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-di
carboxylic acid O11-tert-butyl ester O4-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 "11-O-tert-butyl 4-O-methyl
(8R,9S,10S,12S)-8-formyl-6,9-dihydroxy-8-(hydroxy
methyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]te
tradeca-2(7),3,5-triene-4,11-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 "11-O-tert-butyl 4-O-methyl
(8R,9S,10S,12S)-8-formyl-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatet
racyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-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 "O11-tert-butyl O4-methyl
(8R,9S,10S,12S)-8-(hydroxymethyl)-8-methanoyl-6,9-bis(oxidanyl)-14-oxa-1,11-d
iazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-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 "(8R,9S,10S,12S)-8-formyl-6,9-dihydroxy-8-methylol-14-oxa-1
,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxy
lic acid O11-tert-butyl ester O4-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/C20H24N2O9/c1-18(2,3)30-17(27)22-12-7-21-11-5-10(
16(26)29-4)6-13(25)14(11)19(8-23,9-24)20(28,31-21)15(12)22/h5-6,8,12,15,24-25,
28H,7,9H2,1-4H3/t12-,15-,19-,20+,22?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMFHZTPACHGRCP-RCJNOXTRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "436.14818035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H24N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)(C
O)C=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)N1[C@@H]2[C@H]1[C@@]3([C@](C4=C(C=C(C=C4O)C(
=O)OC)N(C2)O3)(CO)C=O)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 { 146, 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 "436.14818035"
}
},
count {
heavy-atom 31,
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
}
}
}