PC-Compounds ::= {
{
id {
id cid 197775
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
26,
26,
27,
27,
28,
28,
28
},
aid2 {
9,
16,
16,
28,
19,
26,
22,
26,
23,
27,
25,
27,
8,
12,
18,
9,
10,
29,
11,
30,
13,
17,
15,
20,
14,
31,
32,
16,
19,
15,
33,
34,
21,
35,
24,
36,
37,
38,
39,
22,
23,
40,
25,
41,
24,
25,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 11,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 13,
bottom 2,
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
},
conformers {
{
x {
{ 62268, 10, -4 },
{ 70043, 10, -4 },
{ 90607, 10, -4 },
{ 10634, 10, -3 },
{ 27792, 10, -4 },
{ 24061, 10, -4 },
{ 74442, 10, -4 },
{ 72216, 10, -4 },
{ 63207, 10, -4 },
{ 80912, 10, -4 },
{ 54197, 10, -4 },
{ 68207, 10, -4 },
{ 80214, 10, -4 },
{ 58207, 10, -4 },
{ 51972, 10, -4 },
{ 70829, 10, -4 },
{ 90576, 10, -4 },
{ 84191, 10, -4 },
{ 89131, 10, -4 },
{ 46672, 10, -4 },
{ 42067, 10, -4 },
{ 98907, 10, -4 },
{ 36695, 10, -4 },
{ 99634, 10, -4 },
{ 34377, 10, -4 },
{ 101221, 10, -4 },
{ 2, 10, 0 },
{ 61017, 10, -4 },
{ 80105, 10, -4 },
{ 55813, 10, -4 },
{ 73793, 10, -4 },
{ 66827, 10, -4 },
{ 59586, 10, -4 },
{ 52621, 10, -4 },
{ 65228, 10, -4 },
{ 9092, 10, -3 },
{ 8557, 10, -3 },
{ 90236, 10, -4 },
{ 82811, 10, -4 },
{ 48121, 10, -4 },
{ 40757, 10, -4 },
{ 105189, 10, -4 },
{ 99484, 10, -4 },
{ 106957, 10, -4 },
{ 14584, 10, -4 },
{ 1643, 10, -3 },
{ 58348, 10, -4 },
{ 55421, 10, -4 },
{ 63686, 10, -4 }
},
y {
{ -6037, 10, -4 },
{ -2194, 10, -3 },
{ -24316, 10, -4 },
{ -1674, 10, -3 },
{ -82, 10, -3 },
{ 15524, 10, -4 },
{ 18425, 10, -4 },
{ 8676, 10, -4 },
{ 4337, 10, -4 },
{ 2942, 10, -4 },
{ 8676, 10, -4 },
{ 26244, 10, -4 },
{ -7451, 10, -4 },
{ 26244, 10, -4 },
{ 18425, 10, -4 },
{ -11971, 10, -4 },
{ 7874, 10, -4 },
{ 20651, 10, -4 },
{ -13632, 10, -4 },
{ 1474, 10, -4 },
{ 21649, 10, -4 },
{ -8924, 10, -4 },
{ 4468, 10, -4 },
{ 1901, 10, -4 },
{ 14623, 10, -4 },
{ -26233, 10, -4 },
{ 5999, 10, -4 },
{ -26244, 10, -4 },
{ 11842, 10, -4 },
{ 144, 10, -4 },
{ 28934, 10, -4 },
{ 32288, 10, -4 },
{ 32288, 10, -4 },
{ 28934, 10, -4 },
{ -14628, 10, -4 },
{ 14065, 10, -4 },
{ 14606, 10, -4 },
{ 2203, 10, -3 },
{ 26695, 10, -4 },
{ -4554, 10, -4 },
{ 27709, 10, -4 },
{ 4656, 10, -4 },
{ -32185, 10, -4 },
{ -28586, 10, -4 },
{ 9017, 10, -4 },
{ 931, 10, -4 },
{ -20647, 10, -4 },
{ -28912, 10, -4 },
{ -3184, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
10,
11,
11,
13,
15,
16,
17,
19,
20,
21,
22,
23
},
aid2 {
29,
30,
13,
17,
15,
20,
19,
21,
2,
24,
22,
23,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 591, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
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 "2021.10.14"
},
value binary '00000371E07A38000000000000000000000000000001224000003460
80000580000048914000001E00000000000C3CF19807320E830004008002204200008208002020
000888000E8C881F272284B11BA7302A65C0119EA807F0F0FF0EA0000100001840004000020000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13
-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18
(22)-hexaene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13
-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18
(22)-hexaene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,14R,24S)-24-methoxy-13-methyl-5,7
,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.0<
SUP>15,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13
-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18
(22)-hexaene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13
-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18
(22)-hexaene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13
-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18
(22)-hexaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11
)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,
9-10H2,1-2H3/t18-,19-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XRBIHOLQAKITPP-SBHAEUEKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "383.13688739"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H21NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "383.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)
OCO6)OCO3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 586, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "383.13688739"
}
},
count {
heavy-atom 28,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}