PC-Compounds ::= {
{
id {
id cid 5462507
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
22,
23,
24,
24,
24
},
aid2 {
9,
17,
15,
23,
21,
42,
23,
8,
13,
19,
7,
9,
10,
11,
8,
16,
25,
12,
26,
15,
27,
13,
28,
29,
14,
17,
14,
30,
31,
32,
33,
20,
18,
34,
18,
35,
21,
36,
37,
38,
39,
22,
40,
22,
41,
24,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 10,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 16,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 15,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 18,
bottom 9,
below 34,
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
},
conformers {
{
x {
{ 30974, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 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 },
{ 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 },
{ 2866, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 4928, 10, -4 },
{ -19622, 10, -4 },
{ 28422, 10, -4 },
{ -34622, 10, -4 },
{ -5111, 10, -4 },
{ -355, 10, -4 },
{ -5111, 10, -4 },
{ -355, 10, -4 },
{ -5111, 10, -4 },
{ 6619, 10, -4 },
{ 9155, 10, -4 },
{ 9155, 10, -4 },
{ 6619, 10, -4 },
{ 13911, 10, -4 },
{ -14622, 10, -4 },
{ -14622, 10, -4 },
{ 13911, 10, -4 },
{ -19377, 10, -4 },
{ -12432, 10, -4 },
{ 23422, 10, -4 },
{ 23422, 10, -4 },
{ 28177, 10, -4 },
{ -29622, 10, -4 },
{ -34622, 10, -4 },
{ -11622, 10, -4 },
{ -834, 10, -3 },
{ -7475, 10, -4 },
{ 12666, 10, -4 },
{ 9287, 10, -4 },
{ 8079, 10, -4 },
{ 14981, 10, -4 },
{ 8457, 10, -4 },
{ 12749, 10, -4 },
{ -20822, 10, -4 },
{ -17722, 10, -4 },
{ -25577, 10, -4 },
{ -16655, 10, -4 },
{ -16971, 10, -4 },
{ -8209, 10, -4 },
{ 26521, 10, -4 },
{ 34377, 10, -4 },
{ 34622, 10, -4 },
{ -29252, 10, -4 },
{ -37722, 10, -4 },
{ -39991, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
11,
11,
14,
15,
17,
20,
21
},
aid2 {
10,
25,
26,
27,
14,
17,
20,
2,
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 { 592, 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 2
},
{
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
81000000160048C10000001E00000800000F3CE19806320E83000600880220D208000208002020
000888000E88880D262286B11B867823A4C0118BB807B0F0FF0FA000010000184000D000068000
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-hydroxy-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-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-met
hanobenzofuro[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-hydroxy-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 "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-hydroxy-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 "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)-3-methyl-9-oxidanyl-2,4,4a,7,7a,13-h
exahydro-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-hydroxy-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/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22
)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,
13+,15-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JJGYGPZNTOPXGV-SSTWWWIQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 13, 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 "327.14705815"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "327.4"
},
{
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)O)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
)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 { 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 "327.14705815"
}
},
count {
heavy-atom 24,
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
}
}
}