PC-Compounds ::= {
{
id {
id cid 5359353
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22
},
aid2 {
7,
17,
15,
21,
43,
8,
13,
19,
6,
7,
9,
10,
8,
11,
23,
15,
18,
12,
24,
13,
25,
26,
14,
17,
16,
27,
28,
14,
29,
30,
31,
32,
20,
16,
33,
34,
21,
35,
36,
37,
38,
39,
40,
22,
41,
22,
42
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 9,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 8,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 15,
bottom 5,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 6,
bottom 12,
below 24,
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 {
{ 23259, 10, -4 },
{ 20945, 10, -4 },
{ 20945, 10, -4 },
{ 62552, 10, -4 },
{ 37842, 10, -4 },
{ 46078, 10, -4 },
{ 29605, 10, -4 },
{ 54315, 10, -4 },
{ 43337, 10, -4 },
{ 37842, 10, -4 },
{ 46078, 10, -4 },
{ 54315, 10, -4 },
{ 56864, 10, -4 },
{ 46078, 10, -4 },
{ 29605, 10, -4 },
{ 37842, 10, -4 },
{ 29605, 10, -4 },
{ 2, 10, 0 },
{ 69363, 10, -4 },
{ 46078, 10, -4 },
{ 29605, 10, -4 },
{ 37842, 10, -4 },
{ 51542, 10, -4 },
{ 57229, 10, -4 },
{ 44705, 10, -4 },
{ 3774, 10, -3 },
{ 48199, 10, -4 },
{ 52184, 10, -4 },
{ 60421, 10, -4 },
{ 56436, 10, -4 },
{ 62785, 10, -4 },
{ 55934, 10, -4 },
{ 33857, 10, -4 },
{ 41827, 10, -4 },
{ 18275, 10, -4 },
{ 14045, 10, -4 },
{ 21725, 10, -4 },
{ 64824, 10, -4 },
{ 73586, 10, -4 },
{ 73902, 10, -4 },
{ 51448, 10, -4 },
{ 37842, 10, -4 },
{ 20945, 10, -4 }
},
y {
{ -2572, 10, -4 },
{ -27122, 10, -4 },
{ 20922, 10, -4 },
{ -12611, 10, -4 },
{ -7855, 10, -4 },
{ -12611, 10, -4 },
{ -12611, 10, -4 },
{ -7855, 10, -4 },
{ -881, 10, -4 },
{ 1655, 10, -4 },
{ -22122, 10, -4 },
{ 1655, 10, -4 },
{ -881, 10, -4 },
{ 6411, 10, -4 },
{ -22122, 10, -4 },
{ -26877, 10, -4 },
{ 6411, 10, -4 },
{ -15392, 10, -4 },
{ -19932, 10, -4 },
{ 15922, 10, -4 },
{ 15922, 10, -4 },
{ 20677, 10, -4 },
{ -19122, 10, -4 },
{ -1584, 10, -3 },
{ 5166, 10, -4 },
{ 1787, 10, -4 },
{ -27948, 10, -4 },
{ -21045, 10, -4 },
{ 579, 10, -4 },
{ 7481, 10, -4 },
{ 957, 10, -4 },
{ 5249, 10, -4 },
{ -31626, 10, -4 },
{ -31626, 10, -4 },
{ -9437, 10, -4 },
{ -17117, 10, -4 },
{ -21348, 10, -4 },
{ -24155, 10, -4 },
{ -24471, 10, -4 },
{ -15709, 10, -4 },
{ 19022, 10, -4 },
{ 26877, 10, -4 },
{ 27122, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
10,
10,
14,
17,
20,
21
},
aid2 {
9,
23,
18,
24,
14,
17,
20,
21,
22,
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 { 536, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 0
},
{
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 '00000371E07A30000000000000000000000000000001200000003C60
C1000000160048F10000001E00000800000F6CC198043206830006008802A05200020208002020
000888014E88880D263286B11F867823A4C0118BB807B8FDF7DFA000010000184000D000068000
348000000000000000'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 "(4R,4aR,7aR,12bS)-9-hydroxy-3,7a-dimethyl-2,4,4a,5,6,13-he
xahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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 "(4R,4aR,7aR,12bS)-9-hydroxy-3,7a-dimethyl-2,4,4a,5,6,13-he
xahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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 "(4R,4aR,7aR,12b<
I>S)-9-hydroxy-3,7a-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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 "(4R,4aR,7aR,12bS)-9-hydroxy-3,7a-dimethyl-2,4,4a,5,6,13-he
xahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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 "(4R,4aR,7aR,12bS)-3,7a-dimethyl-9-oxidanyl-2,4,4a,5,6,13-h
exahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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 "(4R,4aR,7aR,12bS)-9-hydroxy-3,7a-dimethyl-2,4,4a,5,6,13-he
xahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16
(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NPZXCTIHHUUEEJ-CMKMFDCUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "299.15214353"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H21NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "299.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12C(=O)CCC3C14CCN(C3CC5=C4C(=C(C=C5)O)O2)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)O)O2
)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 498, 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 "299.15214353"
}
},
count {
heavy-atom 22,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}