PC-Compounds ::= {
{
id {
id cid 5324289
},
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,
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,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
8,
14,
15,
22,
20,
23,
7,
12,
19,
6,
8,
9,
10,
7,
16,
11,
24,
15,
25,
12,
26,
27,
13,
14,
13,
28,
29,
30,
31,
18,
20,
17,
17,
32,
33,
21,
34,
35,
36,
37,
21,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 9,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 11,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 15,
bottom 5,
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 },
{ 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 },
{ 5337, 10, -3 },
{ 55918, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45133, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 68418, 10, -4 },
{ 2866, 10, -3 },
{ 36897, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 53377, 10, -4 },
{ 20496, 10, -4 },
{ 4376, 10, -3 },
{ 36796, 10, -4 },
{ 59476, 10, -4 },
{ 5549, 10, -3 },
{ 6184, 10, -3 },
{ 54989, 10, -4 },
{ 50503, 10, -4 },
{ 36897, 10, -4 },
{ 50503, 10, -4 },
{ 63879, 10, -4 },
{ 72641, 10, -4 },
{ 72957, 10, -4 },
{ 36897, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ 528, 10, -4 },
{ -24021, 10, -4 },
{ 24021, 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 },
{ 9511, 10, -4 },
{ -19022, 10, -4 },
{ -19022, 10, -4 },
{ -23777, 10, -4 },
{ 19022, 10, -4 },
{ -16832, 10, -4 },
{ 19022, 10, -4 },
{ 23777, 10, -4 },
{ -34022, 10, -4 },
{ 34022, 10, -4 },
{ -13255, 10, -4 },
{ -11875, 10, -4 },
{ 8266, 10, -4 },
{ 4887, 10, -4 },
{ 3679, 10, -4 },
{ 10581, 10, -4 },
{ 4057, 10, -4 },
{ 8349, 10, -4 },
{ -22122, 10, -4 },
{ -29977, 10, -4 },
{ 22122, 10, -4 },
{ -21055, 10, -4 },
{ -21371, 10, -4 },
{ -12609, 10, -4 },
{ 29977, 10, -4 },
{ -34022, 10, -4 },
{ -40222, 10, -4 },
{ -34022, 10, -4 },
{ 34022, 10, -4 },
{ 40222, 10, -4 },
{ 34022, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
8,
10,
10,
13,
14,
18,
20
},
aid2 {
9,
24,
25,
13,
14,
18,
20,
21,
21
}
}
}
}
}
},
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 { 585, 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 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 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 '00000371E07A30000000000000000000000000000001200000003C60
81000000160048C10000001E00000000000E3CE198063206830004008002204200008208002020
000888000E88880D262284B11B863822A4C0118AA807B0F0FF0FA0000100001840005000068000
308000000000000000'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,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-
1H-4,12-methanobenzofuro[3,2-e]isoquinoline"
},
{
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,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-
1H-4,12-methanobenzofuro[3,2-e]isoquinoline"
},
{
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,7aR,12bS)-7,9-dimet
hoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-
e]isoquinoline"
},
{
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,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-
1H-4,12-methanobenzofuro[3,2-e]isoquinoline"
},
{
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,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-
1H-4,12-methanobenzofuro[3,2-e]isoquinoline"
},
{
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,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-
1H-4,12-methanobenzofuro[3,2-e]isoquinoline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17
-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FQXXSQDCDRQNQE-VMDGZTHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "311.15214353"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC"
},
{
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(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC"
},
{
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 { 309, 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 "311.15214353"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}