PC-Compounds ::= {
{
id {
id cid 15051723
},
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
},
element {
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,
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,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
18,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
26,
26,
26,
27,
28,
28,
28
},
aid2 {
9,
12,
12,
37,
17,
19,
25,
24,
27,
25,
27,
10,
11,
17,
13,
16,
11,
12,
29,
13,
30,
14,
31,
32,
15,
18,
33,
16,
19,
20,
21,
34,
35,
36,
23,
22,
38,
39,
40,
41,
23,
24,
42,
43,
44,
26,
45,
46,
47,
28,
48,
49,
50
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 13,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 10,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 15,
bottom 18,
below 33,
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,
49,
50
},
conformers {
{
x {
{ 51991, 10, -4 },
{ 5418, 10, -3 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 106549, 10, -4 },
{ 107235, 10, -4 },
{ 109193, 10, -4 },
{ 35568, 10, -4 },
{ 59357, 10, -4 },
{ 44558, 10, -4 },
{ 36268, 10, -4 },
{ 56769, 10, -4 },
{ 39024, 10, -4 },
{ 69485, 10, -4 },
{ 77257, 10, -4 },
{ 73673, 10, -4 },
{ 29976, 10, -4 },
{ 70009, 10, -4 },
{ 87519, 10, -4 },
{ 80103, 10, -4 },
{ 2, 10, 0 },
{ 90403, 10, -4 },
{ 94136, 10, -4 },
{ 96666, 10, -4 },
{ 100852, 10, -4 },
{ 104328, 10, -4 },
{ 112812, 10, -4 },
{ 122695, 10, -4 },
{ 47721, 10, -4 },
{ 30162, 10, -4 },
{ 38974, 10, -4 },
{ 32881, 10, -4 },
{ 75149, 10, -4 },
{ 63817, 10, -4 },
{ 70333, 10, -4 },
{ 762, 10, -2 },
{ 58564, 10, -4 },
{ 77814, 10, -4 },
{ 20432, 10, -4 },
{ 13815, 10, -4 },
{ 19568, 10, -4 },
{ 100256, 10, -4 },
{ 98662, 10, -4 },
{ 91232, 10, -4 },
{ 98514, 10, -4 },
{ 106483, 10, -4 },
{ 110141, 10, -4 },
{ 121749, 10, -4 },
{ 128823, 10, -4 },
{ 123642, 10, -4 }
},
y {
{ 1579, 10, -3 },
{ -13355, 10, -4 },
{ -34019, 10, -4 },
{ -16514, 10, -4 },
{ 16901, 10, -4 },
{ -10494, 10, -4 },
{ 34019, 10, -4 },
{ -1674, 10, -3 },
{ 5963, 10, -4 },
{ -12352, 10, -4 },
{ -6761, 10, -4 },
{ -3696, 10, -4 },
{ 2852, 10, -4 },
{ -11642, 10, -4 },
{ -5349, 10, -4 },
{ 3987, 10, -4 },
{ -25031, 10, -4 },
{ -21628, 10, -4 },
{ -7137, 10, -4 },
{ 12182, 10, -4 },
{ -24333, 10, -4 },
{ 10632, 10, -4 },
{ 907, 10, -4 },
{ 18427, 10, -4 },
{ -18192, 10, -4 },
{ -27569, 10, -4 },
{ 24697, 10, -4 },
{ 2317, 10, -3 },
{ -17685, 10, -4 },
{ -5683, 10, -4 },
{ 9052, 10, -4 },
{ 369, 10, -3 },
{ -14164, 10, -4 },
{ -21953, 10, -4 },
{ -2782, 10, -3 },
{ -21304, 10, -4 },
{ -17739, 10, -4 },
{ 17944, 10, -4 },
{ -18148, 10, -4 },
{ -23901, 10, -4 },
{ -30518, 10, -4 },
{ -86, 10, -4 },
{ 24297, 10, -4 },
{ 21412, 10, -4 },
{ -29723, 10, -4 },
{ -33382, 10, -4 },
{ -25414, 10, -4 },
{ 17043, 10, -4 },
{ 22224, 10, -4 },
{ 29298, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
14,
15,
15,
16,
19,
20,
22
},
aid2 {
8,
13,
2,
18,
16,
19,
20,
23,
22,
23
}
}
}
}
}
},
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 { 7, 10, 2 }
},
{
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 8
},
{
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 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 '00000371E07B38000000000000000000000016000000000000003C58
80000580160000B10000001E00040800000D2CE1980632CE83100600880225D258008208002122
002088000E6C880E6622C4F19B967A28E6C619D8E807F0D0F30EC0000142000A00008000028400
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 "(6-acetoxy-11-acetyl-9-hydroxy-8-methyl-14-oxa-1,11-diazat
etracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl)methyl acetate"
},
{
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 "acetic acid
(11-acetyl-6-acetyloxy-9-hydroxy-8-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.0
2,7.010,12]tetradeca-2(7),3,5-trien-4-yl)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-acetyl-6-acetyloxy-9-hydroxy-8-methyl-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4
-yl)methyl acetate"
},
{
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-acetyl-6-acetyloxy-9-hydroxy-8-methyl-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl)methyl acetate"
},
{
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 "(6-acetyloxy-11-ethanoyl-8-methyl-9-oxidanyl-14-oxa-1,11-d
iazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl)methyl ethanoate"
},
{
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 "acetic acid
(6-acetoxy-11-acetyl-9-hydroxy-8-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,
7.010,12]tetradeca-2(7),3,5-trien-4-yl)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/C19H22N2O7/c1-9-17-14(5-13(8-26-11(3)23)6-16(17)2
7-12(4)24)20-7-15-18(19(9,25)28-20)21(15)10(2)22/h5-6,9,15,18,25H,7-8H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DZHOMWDERGENFN-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 { 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 "390.14270105"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H22N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2=C(C=C(C=C2OC(=O)C)COC(=O)C)N3CC4C(C1(O3)O)N4C(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2=C(C=C(C=C2OC(=O)C)COC(=O)C)N3CC4C(C1(O3)O)N4C(=O)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 { 105, 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 "390.14270105"
}
},
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
}
}
}