PC-Compounds ::= {
{
id {
id cid 11036602
},
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
},
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,
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,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
14,
16,
10,
12,
12,
22,
19,
25,
19,
20,
27,
26,
28,
26,
11,
13,
19,
15,
18,
12,
13,
29,
14,
15,
30,
16,
17,
31,
32,
33,
34,
18,
20,
21,
23,
24,
35,
36,
37,
38,
24,
39,
26,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
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,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 9,
top 13,
bottom 12,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 3,
bottom 11,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 15,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 16,
below 17,
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
},
conformers {
{
x {
{ 61634, 10, -4 },
{ 73762, 10, -4 },
{ 75951, 10, -4 },
{ 116765, 10, -4 },
{ 103305, 10, -4 },
{ 45327, 10, -4 },
{ 26919, 10, -4 },
{ 39424, 10, -4 },
{ 100595, 10, -4 },
{ 81128, 10, -4 },
{ 91256, 10, -4 },
{ 7854, 10, -3 },
{ 99028, 10, -4 },
{ 66329, 10, -4 },
{ 95444, 10, -4 },
{ 71628, 10, -4 },
{ 58039, 10, -4 },
{ 60795, 10, -4 },
{ 106889, 10, -4 },
{ 47972, 10, -4 },
{ 53676, 10, -4 },
{ 80178, 10, -4 },
{ 40679, 10, -4 },
{ 4355, 10, -3 },
{ 123059, 10, -4 },
{ 36631, 10, -4 },
{ 35653, 10, -4 },
{ 2, 10, 0 },
{ 86878, 10, -4 },
{ 105634, 10, -4 },
{ 101522, 10, -4 },
{ 95254, 10, -4 },
{ 72918, 10, -4 },
{ 77377, 10, -4 },
{ 55454, 10, -4 },
{ 74558, 10, -4 },
{ 82798, 10, -4 },
{ 85797, 10, -4 },
{ 34669, 10, -4 },
{ 11824, 10, -3 },
{ 12696, 10, -3 },
{ 127877, 10, -4 },
{ 34083, 10, -4 },
{ 29655, 10, -4 },
{ 37222, 10, -4 },
{ 24476, 10, -4 },
{ 1571, 10, -3 },
{ 15523, 10, -4 }
},
y {
{ -17431, 10, -4 },
{ 1954, 10, -3 },
{ -9604, 10, -4 },
{ -17686, 10, -4 },
{ -28586, 10, -4 },
{ -15329, 10, -4 },
{ 16603, 10, -4 },
{ 28586, 10, -4 },
{ -11479, 10, -4 },
{ 9714, 10, -4 },
{ -7892, 10, -4 },
{ 55, 10, -4 },
{ -1598, 10, -4 },
{ -8602, 10, -4 },
{ 7737, 10, -4 },
{ -17082, 10, -4 },
{ -301, 10, -3 },
{ 6603, 10, -4 },
{ -19251, 10, -4 },
{ -5685, 10, -4 },
{ 14206, 10, -4 },
{ -18668, 10, -4 },
{ 1752, 10, -4 },
{ 11764, 10, -4 },
{ -25458, 10, -4 },
{ 18984, 10, -4 },
{ -1786, 10, -3 },
{ 23823, 10, -4 },
{ -15177, 10, -4 },
{ 3751, 10, -4 },
{ 8961, 10, -4 },
{ 13935, 10, -4 },
{ -23147, 10, -4 },
{ -1476, 10, -3 },
{ 20146, 10, -4 },
{ -21288, 10, -4 },
{ -24287, 10, -4 },
{ -16047, 10, -4 },
{ 229, 10, -4 },
{ -2936, 10, -3 },
{ -30276, 10, -4 },
{ -21556, 10, -4 },
{ -11862, 10, -4 },
{ -1943, 10, -3 },
{ -23858, 10, -4 },
{ 28112, 10, -4 },
{ 28299, 10, -4 },
{ 19533, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
17,
17,
18,
20,
21,
23
},
aid2 {
29,
3,
30,
16,
18,
20,
21,
23,
24,
24
}
}
}
}
}
},
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 { 705, 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 0
},
{
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 5
},
{
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 '00000371E07B3C000000000000000000000016240000000000003C58
80000580160000B10000001E00040000000C6CE1980632CE83100400880224D258008208002522
002088010E6CC81F6732C4F59B95312867C619DAE987FED8F38EC0000142000A00008000028400
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 "dimethyl
(9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12
]tetradeca-2(7),3,5-triene-8,2'-oxirane]-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 "(9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracycl
o[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-8,2'-oxirane]-4,11-dicarboxylic
acid dimethyl 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 "dimethyl
(9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-8,2&apos
;-oxirane]-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 "dimethyl
(9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12
]tetradeca-2(7),3,5-triene-8,2'-oxirane]-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 "dimethyl
(9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12
]tetradeca-2(7),3,5-triene-8,2'-oxirane]-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 "(9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracycl
o[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-8,2'-oxirane]-4,11-dicarboxylic
acid dimethyl 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/C18H20N2O8/c1-23-12-6-9(15(21)24-2)5-10-13(12)17(
8-27-17)18(26-4)14-11(7-19(10)28-18)20(14)16(22)25-3/h5-6,11,14H,7-8H2,1-4H3/t
11-,14-,17?,18-,20?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZYTUMGACMIKWAM-ZICUWGQMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "392.12196560"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1C3(CO3)C4(C5C(N5C(=O)OC)CN2O4)OC)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1C3(CO3)[C@@]4([C@@H]5[C@@H](N5C(=O)OC)CN2O4
)OC)C(=O)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 { 991, 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 "392.12196560"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}