PC-Compounds ::= {
{
id {
id cid 5462328
},
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,
50
},
element {
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
23,
24,
25,
25,
25,
26,
27,
27,
27
},
aid2 {
10,
18,
16,
24,
22,
26,
24,
26,
9,
14,
20,
8,
10,
11,
12,
9,
17,
28,
13,
29,
16,
30,
14,
31,
32,
15,
18,
15,
33,
34,
35,
36,
21,
19,
37,
19,
38,
22,
39,
40,
41,
42,
23,
43,
23,
44,
25,
45,
46,
47,
27,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 17,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 13,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 16,
bottom 7,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 19,
bottom 10,
below 37,
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,
50
},
conformers {
{
x {
{ 30974, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 37321, 10, -4 },
{ 70267, 10, -4 },
{ 45557, 10, -4 },
{ 53794, 10, -4 },
{ 6203, 10, -3 },
{ 3732, 10, -3 },
{ 51052, 10, -4 },
{ 45557, 10, -4 },
{ 6203, 10, -3 },
{ 64579, 10, -4 },
{ 53794, 10, -4 },
{ 3732, 10, -3 },
{ 53794, 10, -4 },
{ 3732, 10, -3 },
{ 45557, 10, -4 },
{ 77078, 10, -4 },
{ 53794, 10, -4 },
{ 3732, 10, -3 },
{ 45557, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 59257, 10, -4 },
{ 64944, 10, -4 },
{ 29156, 10, -4 },
{ 5242, 10, -3 },
{ 45456, 10, -4 },
{ 68136, 10, -4 },
{ 64151, 10, -4 },
{ 705, 10, -2 },
{ 63649, 10, -4 },
{ 3732, 10, -3 },
{ 59163, 10, -4 },
{ 45557, 10, -4 },
{ 72539, 10, -4 },
{ 81302, 10, -4 },
{ 81618, 10, -4 },
{ 59163, 10, -4 },
{ 45557, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 528, 10, -4 },
{ -24021, 10, -4 },
{ 24021, 10, -4 },
{ -39022, 10, -4 },
{ 39022, 10, -4 },
{ -9511, 10, -4 },
{ -4755, 10, -4 },
{ -9511, 10, -4 },
{ -4755, 10, -4 },
{ -9511, 10, -4 },
{ 2219, 10, -4 },
{ 4755, 10, -4 },
{ 4755, 10, -4 },
{ 2219, 10, -4 },
{ 9511, 10, -4 },
{ -19022, 10, -4 },
{ -19022, 10, -4 },
{ 9511, 10, -4 },
{ -23777, 10, -4 },
{ -16832, 10, -4 },
{ 19022, 10, -4 },
{ 19022, 10, -4 },
{ 23777, 10, -4 },
{ -34022, 10, -4 },
{ -39022, 10, -4 },
{ 34022, 10, -4 },
{ 39022, 10, -4 },
{ -16022, 10, -4 },
{ -1274, 10, -3 },
{ -11875, 10, -4 },
{ 8266, 10, -4 },
{ 4887, 10, -4 },
{ 3679, 10, -4 },
{ 10581, 10, -4 },
{ 4057, 10, -4 },
{ 8349, 10, -4 },
{ -25222, 10, -4 },
{ -22122, 10, -4 },
{ -29977, 10, -4 },
{ -21055, 10, -4 },
{ -21371, 10, -4 },
{ -12609, 10, -4 },
{ 22122, 10, -4 },
{ 29977, 10, -4 },
{ -33652, 10, -4 },
{ -42122, 10, -4 },
{ -44391, 10, -4 },
{ 44391, 10, -4 },
{ 42122, 10, -4 },
{ 33652, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
12,
12,
15,
16,
18,
21,
22
},
aid2 {
11,
28,
29,
30,
15,
18,
21,
2,
22,
23,
23
}
}
}
}
}
},
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 { 692, 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 6
},
{
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 4
},
{
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
81000000160048C10000001E00000000000F3CE19806320E83000400880220D208000208002020
000888000E88880D262284B11B863A22A4C0118AA807B0F0FF0FA000010000184000D000068000
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,7S,7aR,12bS)-9-acetoxy-3-methyl-2,4,4a,7,7a,13-he
xahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate"
},
{
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 "acetic acid
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-m
ethanobenzofuro[3,2-e]isoquinolin-7-yl] ester"
},
{
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,7S,7aR,
12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydr
o-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate"
},
{
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,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-
hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate"
},
{
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,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-
hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethanoate"
},
{
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 "acetic acid
[(4R,4aR,7S,7aR,12bS)-9-acetoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-met
hanobenzofuro[3,2-e]isoquinolin-7-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(2
6-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H
3/t14-,15+,17-,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GVGLGOZIDCSQPN-PVHGPHFFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "369.15762283"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H23NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "369.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O
C(=O)C)CCN3C"
},
{
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 { 651, 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 "369.15762283"
}
},
count {
heavy-atom 27,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}