PC-Compounds ::= {
{
id {
id cid 15984075
},
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 {
cl,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
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,
23,
23
},
aid2 {
45,
9,
17,
15,
41,
21,
23,
8,
13,
19,
7,
9,
10,
11,
8,
16,
24,
12,
25,
15,
26,
13,
27,
28,
14,
17,
14,
29,
30,
31,
32,
20,
18,
33,
18,
34,
21,
35,
36,
37,
38,
22,
39,
22,
40,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
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 6,
top 16,
bottom 8,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 15,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 18,
bottom 9,
below 33,
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 {
{ 79157, 10, -4 },
{ 8514, 10, -4 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 47806, 10, -4 },
{ 23097, 10, -4 },
{ 31333, 10, -4 },
{ 3957, 10, -3 },
{ 1486, 10, -3 },
{ 28592, 10, -4 },
{ 23097, 10, -4 },
{ 3957, 10, -3 },
{ 42118, 10, -4 },
{ 31333, 10, -4 },
{ 1486, 10, -3 },
{ 31333, 10, -4 },
{ 1486, 10, -3 },
{ 23097, 10, -4 },
{ 54618, 10, -4 },
{ 31333, 10, -4 },
{ 1486, 10, -3 },
{ 23097, 10, -4 },
{ 62, 10, -2 },
{ 36797, 10, -4 },
{ 42484, 10, -4 },
{ 6696, 10, -4 },
{ 2996, 10, -3 },
{ 22995, 10, -4 },
{ 45676, 10, -4 },
{ 4169, 10, -3 },
{ 4804, 10, -3 },
{ 41189, 10, -4 },
{ 1486, 10, -3 },
{ 36703, 10, -4 },
{ 23097, 10, -4 },
{ 50079, 10, -4 },
{ 58841, 10, -4 },
{ 59157, 10, -4 },
{ 36703, 10, -4 },
{ 23097, 10, -4 },
{ 62, 10, -2 },
{ 124, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 89157, 10, -4 }
},
y {
{ 32722, 10, -4 },
{ 3075, 10, -3 },
{ 62, 10, -2 },
{ 54243, 10, -4 },
{ 20711, 10, -4 },
{ 25466, 10, -4 },
{ 20711, 10, -4 },
{ 25466, 10, -4 },
{ 20711, 10, -4 },
{ 32441, 10, -4 },
{ 34977, 10, -4 },
{ 34977, 10, -4 },
{ 32441, 10, -4 },
{ 39732, 10, -4 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 39732, 10, -4 },
{ 6445, 10, -4 },
{ 13389, 10, -4 },
{ 49243, 10, -4 },
{ 49243, 10, -4 },
{ 53998, 10, -4 },
{ 64243, 10, -4 },
{ 14199, 10, -4 },
{ 17481, 10, -4 },
{ 18346, 10, -4 },
{ 38488, 10, -4 },
{ 35109, 10, -4 },
{ 339, 10, -2 },
{ 40803, 10, -4 },
{ 34279, 10, -4 },
{ 3857, 10, -3 },
{ 5, 10, -1 },
{ 81, 10, -2 },
{ 245, 10, -4 },
{ 9166, 10, -4 },
{ 885, 10, -3 },
{ 17613, 10, -4 },
{ 52343, 10, -4 },
{ 60198, 10, -4 },
{ 0, 10, 0 },
{ 64243, 10, -4 },
{ 70443, 10, -4 },
{ 64243, 10, -4 },
{ 32722, 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,
24,
25,
26,
14,
17,
20,
3,
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 { 509, 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 2
},
{
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 '00000371E07A30000400000000000000000000000001200000003C60
81000000160048C10000001E00000800000F3CE198063206830006008002204200000208002020
000888000E88880D362284B11B867822A4C0118BB807B0F0FF0FA000010000184000D000068000
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-methoxy-3-methyl-2,4,4a,7,7a,13-hex
ahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride"
},
{
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,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hex
ahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride"
},
{
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,1
2bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1
H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride"
},
{
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-methoxy-3-methyl-2,4,4a,7,7a,13-hex
ahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride"
},
{
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-methoxy-3-methyl-2,4,4a,7,7a,13-hex
ahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride"
},
{
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,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hex
ahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride"
},
{
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.ClH/c1-19-8-7-18-11-4-5-13(20)17(18)22-
16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H/t11-,1
2+,13-,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 "NUXLENPAZQNFAM-FFHNEAJVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "335.1288213"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H22ClNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "335.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.Cl"
},
{
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]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=
C4)O.Cl"
},
{
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 { 419, 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 "335.1288213"
}
},
count {
heavy-atom 23,
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 2,
tautomers -1
}
}
}