PC-Compounds ::= {
{
id {
id cid 442164
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
21,
23,
23,
24,
24,
24
},
aid2 {
19,
23,
20,
23,
22,
24,
21,
40,
6,
8,
16,
9,
11,
25,
8,
10,
12,
26,
27,
28,
10,
14,
15,
13,
29,
30,
13,
17,
18,
19,
31,
20,
32,
33,
34,
35,
21,
36,
22,
37,
20,
22,
38,
39,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 11,
bottom 9,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 8,
top 10,
bottom 12,
below 26,
parity clockwise,
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
},
conformers {
{
x {
{ 24721, 10, -4 },
{ 2906, 10, -3 },
{ 108825, 10, -4 },
{ 91843, 10, -4 },
{ 70199, 10, -4 },
{ 66493, 10, -4 },
{ 69081, 10, -4 },
{ 78859, 10, -4 },
{ 52504, 10, -4 },
{ 55092, 10, -4 },
{ 86825, 10, -4 },
{ 81291, 10, -4 },
{ 89582, 10, -4 },
{ 42485, 10, -4 },
{ 47841, 10, -4 },
{ 67611, 10, -4 },
{ 81858, 10, -4 },
{ 99013, 10, -4 },
{ 35063, 10, -4 },
{ 37759, 10, -4 },
{ 91184, 10, -4 },
{ 9982, 10, -3 },
{ 21019, 10, -4 },
{ 117093, 10, -4 },
{ 64293, 10, -4 },
{ 71281, 10, -4 },
{ 81906, 10, -4 },
{ 84288, 10, -4 },
{ 86876, 10, -4 },
{ 92968, 10, -4 },
{ 4095, 10, -3 },
{ 49515, 10, -4 },
{ 61622, 10, -4 },
{ 66006, 10, -4 },
{ 73599, 10, -4 },
{ 76678, 10, -4 },
{ 104113, 10, -4 },
{ 1764, 10, -3 },
{ 15494, 10, -4 },
{ 8669, 10, -3 },
{ 113607, 10, -4 },
{ 12222, 10, -3 },
{ 12058, 10, -3 }
},
y {
{ 2787, 10, -4 },
{ -13407, 10, -4 },
{ -20062, 10, -4 },
{ -31516, 10, -4 },
{ 25304, 10, -4 },
{ 11817, 10, -4 },
{ 2158, 10, -4 },
{ 20304, 10, -4 },
{ 6729, 10, -4 },
{ -293, 10, -3 },
{ 8706, 10, -4 },
{ -6498, 10, -4 },
{ -907, 10, -4 },
{ 958, 10, -3 },
{ -10408, 10, -4 },
{ 34963, 10, -4 },
{ -16899, 10, -4 },
{ -5328, 10, -4 },
{ 2272, 10, -4 },
{ -779, 10, -3 },
{ -21538, 10, -4 },
{ -15713, 10, -4 },
{ -6884, 10, -4 },
{ -14438, 10, -4 },
{ 20028, 10, -4 },
{ -6052, 10, -4 },
{ 25703, 10, -4 },
{ 17309, 10, -4 },
{ 14906, 10, -4 },
{ 9544, 10, -4 },
{ 15587, 10, -4 },
{ -16378, 10, -4 },
{ 33358, 10, -4 },
{ 40952, 10, -4 },
{ 36568, 10, -4 },
{ -20307, 10, -4 },
{ -1802, 10, -4 },
{ -12082, 10, -4 },
{ -407, 10, -3 },
{ -34963, 10, -4 },
{ -9311, 10, -4 },
{ -10951, 10, -4 },
{ -19565, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
9,
10,
12,
12,
13,
14,
15,
17,
18,
19,
21
},
aid2 {
25,
26,
10,
14,
15,
13,
17,
18,
19,
20,
21,
22,
20,
22
}
}
}
}
}
},
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 { 488, 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 5
},
{
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 1
},
{
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 '00000371E07A38000000000000000000000000000001200000003C60
80000788000048B14000001E00000800000D2CC19807320E830006008002204200008208002020
000088000E8C881D262286B11BA4702B64C0118FB807B0D0F30EA0000100001040004000020000
208000000000000000'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 "(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9
.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol"
},
{
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 "(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9
.7.2.02,10.04,8.012,17]eicosa-2,4(8),9,12,14,16-hexaen-14-ol"
},
{
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 "(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-a
zapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,
4(8),9,12,14,16-hexaen-14-ol"
},
{
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 "(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9
.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol"
},
{
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 "(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9
.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol"
},
{
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 "(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9
.7.2.02,10.04,8.012,17]eicosa-2,4(8),9,12,14,16-hexaen-14-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3
-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BXWVSGUITWLTOD-CABCVRRESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "325.13140809"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H19NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC2C3=CC(=C(C=C3CC1C4=CC5=C(C=C24)OCO5)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 512, 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 "325.13140809"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}