PC-Compounds ::= {
{
id {
id cid 199478
},
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
},
element {
o,
n,
n,
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,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
15,
15,
16,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
17,
5,
9,
15,
14,
16,
35,
17,
21,
22,
6,
7,
23,
11,
13,
10,
24,
25,
9,
13,
17,
26,
27,
28,
12,
16,
12,
18,
14,
29,
19,
30,
31,
32,
33,
20,
34,
20,
36,
37,
38,
39,
40,
41,
42,
43
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 6,
bottom 7,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 13,
bottom 17,
below 26,
parity clockwise,
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
},
conformers {
{
x {
{ 20077, 10, -4 },
{ 55399, 10, -4 },
{ 65279, 10, -4 },
{ 2868, 10, -3 },
{ 55238, 10, -4 },
{ 46578, 10, -4 },
{ 63898, 10, -4 },
{ 37398, 10, -4 },
{ 46418, 10, -4 },
{ 63898, 10, -4 },
{ 46578, 10, -4 },
{ 55238, 10, -4 },
{ 37478, 10, -4 },
{ 55399, 10, -4 },
{ 64116, 10, -4 },
{ 70078, 10, -4 },
{ 28718, 10, -4 },
{ 37478, 10, -4 },
{ 46418, 10, -4 },
{ 37398, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 62632, 10, -4 },
{ 70004, 10, -4 },
{ 66019, 10, -4 },
{ 37386, 10, -4 },
{ 50428, 10, -4 },
{ 42445, 10, -4 },
{ 32145, 10, -4 },
{ 67154, 10, -4 },
{ 69521, 10, -4 },
{ 61078, 10, -4 },
{ 76256, 10, -4 },
{ 32145, 10, -4 },
{ 68139, 10, -4 },
{ 46442, 10, -4 },
{ 32016, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 40441, 10, -4 },
{ 42678, 10, -4 },
{ 342, 10, -2 }
},
y {
{ 13669, 10, -4 },
{ 13667, 10, -4 },
{ -28235, 10, -4 },
{ 28702, 10, -4 },
{ 3252, 10, -4 },
{ -1748, 10, -4 },
{ -1748, 10, -4 },
{ 13736, 10, -4 },
{ 18944, 10, -4 },
{ -11748, 10, -4 },
{ -11748, 10, -4 },
{ -16748, 10, -4 },
{ 332, 10, -3 },
{ -27164, 10, -4 },
{ 18566, 10, -4 },
{ -19532, 10, -4 },
{ 18703, 10, -4 },
{ -16817, 10, -4 },
{ -32441, 10, -4 },
{ -27233, 10, -4 },
{ 33669, 10, -4 },
{ 33736, 10, -4 },
{ 7445, 10, -4 },
{ -2825, 10, -4 },
{ 4078, 10, -4 },
{ 19936, 10, -4 },
{ 23673, 10, -4 },
{ 23704, 10, -4 },
{ 158, 10, -4 },
{ 13161, 10, -4 },
{ 21604, 10, -4 },
{ 23971, 10, -4 },
{ -19015, 10, -4 },
{ -13655, 10, -4 },
{ -33736, 10, -4 },
{ -38641, 10, -4 },
{ -30312, 10, -4 },
{ 3905, 10, -3 },
{ 36748, 10, -4 },
{ 28288, 10, -4 },
{ 28378, 10, -4 },
{ 36857, 10, -4 },
{ 39093, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
8,
10,
10,
11,
11,
12,
14,
18,
19
},
aid2 {
14,
16,
23,
17,
12,
16,
12,
18,
14,
19,
20,
20
}
}
}
}
}
},
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 { 501, 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 2
},
{
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 '00000371E07B20000000000000000000000000000001600000003060
80000000000058C1F000001E00100000000D28C19E043EC0F3C99000A803357754008280203102
2008D9A13864980820EAC0D191842008609200C8C8071080C00E80000040001200001000048000
240000000000000000'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 "(6aR,9R)-N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3
-fg]quinoline-9-carboxamide"
},
{
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 "(6aR,9R)-N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3
-fg]quinoline-9-carboxamide"
},
{
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 "(6aR,9R)-N,N,7-trimethy
l-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
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 "(6aR,9R)-N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3
-fg]quinoline-9-carboxamide"
},
{
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 "(6aR,9R)-N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3
-fg]quinoline-9-carboxamide"
},
{
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 "(6aR,9R)-N,N,7-trimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3
-fg]quinoline-9-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H21N3O/c1-20(2)18(22)12-7-14-13-5-4-6-15-17(13
)11(9-19-15)8-16(14)21(3)10-12/h4-7,9,12,16,19H,8,10H2,1-3H3/t12-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FWHSERNVTGTIJE-MLGOLLRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "295.168462302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H21N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "295.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N(C)C"
},
{
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 { 393, 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 "295.168462302"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}