PC-Compounds ::= {
{
id {
id cid 5284603
},
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
},
element {
o,
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,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
18,
19,
19,
19,
20,
20,
21,
22,
23,
23,
23
},
aid2 {
9,
18,
7,
36,
17,
21,
23,
8,
14,
19,
7,
9,
10,
11,
8,
12,
13,
24,
17,
25,
14,
26,
27,
15,
18,
16,
28,
29,
15,
30,
31,
32,
33,
20,
17,
34,
35,
21,
37,
38,
39,
22,
40,
22,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 10,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 6,
bottom 8,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 13,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 17,
bottom 6,
below 25,
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
},
conformers {
{
x {
{ 22314, 10, -4 },
{ 51561, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 61607, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 5337, 10, -3 },
{ 2866, 10, -3 },
{ 42392, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 5337, 10, -3 },
{ 55918, 10, -4 },
{ 45133, 10, -4 },
{ 36897, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 68418, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 36897, 10, -4 },
{ 2, 10, 0 },
{ 56284, 10, -4 },
{ 20496, 10, -4 },
{ 4376, 10, -3 },
{ 36795, 10, -4 },
{ 47254, 10, -4 },
{ 51239, 10, -4 },
{ 59476, 10, -4 },
{ 5549, 10, -3 },
{ 6184, 10, -3 },
{ 54989, 10, -4 },
{ 32912, 10, -4 },
{ 40882, 10, -4 },
{ 52638, 10, -4 },
{ 63879, 10, -4 },
{ 72641, 10, -4 },
{ 72957, 10, -4 },
{ 50503, 10, -4 },
{ 36897, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ -4472, 10, -4 },
{ -22171, 10, -4 },
{ -29021, 10, -4 },
{ 19022, 10, -4 },
{ -14511, 10, -4 },
{ -9755, 10, -4 },
{ -14511, 10, -4 },
{ -9755, 10, -4 },
{ -14511, 10, -4 },
{ -2781, 10, -4 },
{ -245, 10, -4 },
{ -24021, 10, -4 },
{ -245, 10, -4 },
{ -2781, 10, -4 },
{ 4511, 10, -4 },
{ -28777, 10, -4 },
{ -24021, 10, -4 },
{ 4511, 10, -4 },
{ -21832, 10, -4 },
{ 14022, 10, -4 },
{ 14022, 10, -4 },
{ 18777, 10, -4 },
{ 29021, 10, -4 },
{ -1774, 10, -3 },
{ -16875, 10, -4 },
{ 3266, 10, -4 },
{ -113, 10, -4 },
{ -29848, 10, -4 },
{ -22945, 10, -4 },
{ -1321, 10, -4 },
{ 5581, 10, -4 },
{ -943, 10, -4 },
{ 3349, 10, -4 },
{ -33526, 10, -4 },
{ -33526, 10, -4 },
{ -28277, 10, -4 },
{ -26055, 10, -4 },
{ -26371, 10, -4 },
{ -17609, 10, -4 },
{ 17122, 10, -4 },
{ 24977, 10, -4 },
{ 29021, 10, -4 },
{ 35222, 10, -4 },
{ 29021, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
11,
11,
15,
18,
20,
21
},
aid2 {
10,
2,
24,
25,
15,
18,
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 { 553, 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
C1000000160048F10000001E00000800000E7CE198063206830006008802A05200020208002020
000888014E88880F263284B11F867822A5C0119AA807FAFDFFDFA000010000184000D000069000
34A000000000000000'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,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a
,13-hexahydro-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,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a
,13-hexahydro-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,4aS,7aR,12b<
I>S)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1
H-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,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a
,13-hexahydro-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,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-oxidanyl-2,4,5,6,7
a,13-hexahydro-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,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a
,13-hexahydro-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/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23
-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,1
8-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BRUQQQPBMZOVGD-XFKAJCMBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "315.14705815"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H21NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "315.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4
)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 { 59, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "315.14705815"
}
},
count {
heavy-atom 23,
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
}
}
}