PC-Compounds ::= {
{
id {
id cid 44457803
},
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,
51,
52,
53,
54,
55
},
element {
o,
n,
n,
n,
c,
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,
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,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
16,
5,
8,
14,
15,
17,
40,
16,
23,
24,
6,
7,
27,
11,
12,
10,
28,
29,
9,
30,
31,
12,
16,
32,
13,
17,
13,
19,
33,
15,
18,
34,
35,
20,
36,
22,
37,
38,
21,
39,
21,
41,
42,
43,
44,
45,
25,
46,
47,
26,
48,
49,
50,
51,
52,
53,
54,
55
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 6,
bottom 7,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 16,
below 32,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 20116, 10, -4 },
{ 55437, 10, -4 },
{ 65317, 10, -4 },
{ 28718, 10, -4 },
{ 55277, 10, -4 },
{ 46616, 10, -4 },
{ 63937, 10, -4 },
{ 46457, 10, -4 },
{ 37436, 10, -4 },
{ 63937, 10, -4 },
{ 46616, 10, -4 },
{ 37516, 10, -4 },
{ 55277, 10, -4 },
{ 64155, 10, -4 },
{ 55437, 10, -4 },
{ 28757, 10, -4 },
{ 70116, 10, -4 },
{ 6427, 10, -3 },
{ 37516, 10, -4 },
{ 46457, 10, -4 },
{ 37436, 10, -4 },
{ 72988, 10, -4 },
{ 20038, 10, -4 },
{ 37359, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 6267, 10, -3 },
{ 70043, 10, -4 },
{ 66057, 10, -4 },
{ 50466, 10, -4 },
{ 42484, 10, -4 },
{ 37424, 10, -4 },
{ 32183, 10, -4 },
{ 66208, 10, -4 },
{ 70272, 10, -4 },
{ 76294, 10, -4 },
{ 62217, 10, -4 },
{ 58152, 10, -4 },
{ 32183, 10, -4 },
{ 68177, 10, -4 },
{ 46481, 10, -4 },
{ 32055, 10, -4 },
{ 76026, 10, -4 },
{ 78393, 10, -4 },
{ 6995, 10, -3 },
{ 13929, 10, -4 },
{ 1794, 10, -3 },
{ 39502, 10, -4 },
{ 4346, 10, -3 },
{ 262, 10, -2 },
{ 19976, 10, -4 },
{ 138, 10, -2 },
{ 4352, 10, -3 },
{ 37296, 10, -4 },
{ 3112, 10, -3 }
},
y {
{ 8669, 10, -4 },
{ 8667, 10, -4 },
{ -33235, 10, -4 },
{ 23703, 10, -4 },
{ -1748, 10, -4 },
{ -6748, 10, -4 },
{ -6748, 10, -4 },
{ 13944, 10, -4 },
{ 8736, 10, -4 },
{ -16748, 10, -4 },
{ -16748, 10, -4 },
{ -168, 10, -3 },
{ -21748, 10, -4 },
{ 13566, 10, -4 },
{ -32164, 10, -4 },
{ 13703, 10, -4 },
{ -24532, 10, -4 },
{ 23566, 10, -4 },
{ -21817, 10, -4 },
{ -37441, 10, -4 },
{ -32233, 10, -4 },
{ 28465, 10, -4 },
{ 28669, 10, -4 },
{ 28736, 10, -4 },
{ 38669, 10, -4 },
{ 38736, 10, -4 },
{ 2445, 10, -4 },
{ -7825, 10, -4 },
{ -922, 10, -4 },
{ 18673, 10, -4 },
{ 18704, 10, -4 },
{ 14936, 10, -4 },
{ -4842, 10, -4 },
{ 7716, 10, -4 },
{ 14572, 10, -4 },
{ -24015, 10, -4 },
{ 29416, 10, -4 },
{ 2256, 10, -3 },
{ -18655, 10, -4 },
{ -38736, 10, -4 },
{ -43641, 10, -4 },
{ -35312, 10, -4 },
{ 2306, 10, -3 },
{ 31503, 10, -4 },
{ 3387, 10, -3 },
{ 29722, 10, -4 },
{ 22835, 10, -4 },
{ 22918, 10, -4 },
{ 29836, 10, -4 },
{ 38693, 10, -4 },
{ 44869, 10, -4 },
{ 38645, 10, -4 },
{ 3876, 10, -3 },
{ 44936, 10, -4 },
{ 38712, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
9,
10,
10,
11,
11,
13,
15,
19,
20
},
aid2 {
15,
17,
27,
16,
13,
17,
13,
19,
15,
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 { 556, 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 5
},
{
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
2008D9A13864980820EAC0D191842008609600C8C8071080C00E80000040001200001000048000
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-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indol
o[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-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indol
o[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-diethyl-7-
propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxam
ide"
},
{
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-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indol
o[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-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indol
o[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-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indol
o[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/C22H29N3O/c1-4-10-25-14-16(22(26)24(5-2)6-3)11-18
-17-8-7-9-19-21(17)15(13-23-19)12-20(18)25/h7-9,11,13,16,20,23H,4-6,10,12,14H2
,1-3H3/t16-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HZKYLVLOBYNKKM-OXQOHEQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "351.231062557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H29N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "351.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N(CC)CC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N(CC)CC"
},
{
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 "351.231062557"
}
},
count {
heavy-atom 26,
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
}
}
}