PC-Compounds ::= {
{
id {
id cid 3449
},
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
},
element {
o,
o,
o,
n,
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,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
6,
11,
14,
39,
17,
21,
12,
15,
20,
6,
7,
8,
10,
9,
22,
11,
13,
12,
23,
24,
14,
25,
26,
16,
27,
17,
28,
29,
15,
18,
16,
30,
31,
32,
33,
19,
19,
34,
35,
36,
37,
38,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 8,
below 10,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 9,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 9,
bottom 16,
below 30,
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
},
conformers {
{
x {
{ 48885, 10, -4 },
{ 76534, 10, -4 },
{ 2866, 10, -3 },
{ 72255, 10, -4 },
{ 62493, 10, -4 },
{ 57341, 10, -4 },
{ 54664, 10, -4 },
{ 72255, 10, -4 },
{ 61939, 10, -4 },
{ 72748, 10, -4 },
{ 45992, 10, -4 },
{ 766, 10, -2 },
{ 54664, 10, -4 },
{ 71942, 10, -4 },
{ 62493, 10, -4 },
{ 77346, 10, -4 },
{ 3732, 10, -3 },
{ 45992, 10, -4 },
{ 3732, 10, -3 },
{ 77889, 10, -4 },
{ 2, 10, 0 },
{ 53979, 10, -4 },
{ 783, 10, -2 },
{ 72255, 10, -4 },
{ 62731, 10, -4 },
{ 56021, 10, -4 },
{ 76288, 10, -4 },
{ 81447, 10, -4 },
{ 81447, 10, -4 },
{ 68596, 10, -4 },
{ 57646, 10, -4 },
{ 65183, 10, -4 },
{ 83539, 10, -4 },
{ 45992, 10, -4 },
{ 31951, 10, -4 },
{ 72766, 10, -4 },
{ 81381, 10, -4 },
{ 83011, 10, -4 },
{ 82728, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 9167, 10, -4 },
{ 27856, 10, -4 },
{ -853, 10, -4 },
{ -19881, 10, -4 },
{ 39, 10, -3 },
{ 9612, 10, -4 },
{ -5853, 10, -4 },
{ -1838, 10, -4 },
{ 18507, 10, -4 },
{ 1648, 10, -4 },
{ -846, 10, -4 },
{ -1086, 10, -3 },
{ -15866, 10, -4 },
{ 18973, 10, -4 },
{ -2211, 10, -3 },
{ 10543, 10, -4 },
{ -5853, 10, -4 },
{ -20873, 10, -4 },
{ -15866, 10, -4 },
{ -28144, 10, -4 },
{ -5853, 10, -4 },
{ 14822, 10, -4 },
{ -458, 10, -4 },
{ 4362, 10, -4 },
{ 24657, 10, -4 },
{ 20355, 10, -4 },
{ -3442, 10, -4 },
{ -14725, 10, -4 },
{ -6994, 10, -4 },
{ 24192, 10, -4 },
{ -25975, 10, -4 },
{ -27696, 10, -4 },
{ 10831, 10, -4 },
{ -27073, 10, -4 },
{ -18966, 10, -4 },
{ -31636, 10, -4 },
{ -33266, 10, -4 },
{ -24651, 10, -4 },
{ 28144, 10, -4 },
{ -483, 10, -4 },
{ -8953, 10, -4 },
{ -11222, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
7,
11,
13,
14,
17,
18
},
aid2 {
8,
9,
11,
13,
17,
18,
2,
19,
19
}
}
}
}
}
},
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 { 44, 10, 1 }
},
{
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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07A30000000000000000000000000000001200000003040
00000580000048B10000001E00000800000E14E198063206830006008002204200008208002020
000888000E8C880D362284B11B86782AE5C0118AB807B0F0FE0FA0000100001840004000020000
308000000000000000'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 "9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,1
7]heptadeca-6(17),7,9,15-tetraen-14-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,1
7]heptadeca-6(17),7,9,15-tetraen-14-ol"
},
{
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 "9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12
.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol"
},
{
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 "9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,1
7]heptadeca-6(17),7,9,15-tetraen-14-ol"
},
{
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 "9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,1
7]heptadeca-6(17),7,9,15-tetraen-14-ol"
},
{
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 "9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,1
7]heptadeca-6(17),7,9,15-tetraen-14-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13
(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ASUTZQLVASHGKV-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 { 18, 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 "287.15214353"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H21NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "287.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)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 "2021.05.07"
},
value fval { 419, 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 "287.15214353"
}
},
count {
heavy-atom 21,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}