PC-Compounds ::= {
{
id {
id cid 201111
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
17,
17,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
18,
22,
6,
10,
17,
15,
16,
22,
18,
23,
24,
7,
8,
28,
12,
14,
11,
29,
30,
10,
14,
18,
31,
32,
33,
13,
16,
13,
19,
15,
34,
20,
35,
36,
37,
38,
21,
39,
21,
40,
41,
25,
26,
42,
43,
27,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 10,
top 14,
bottom 18,
below 31,
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
},
conformers {
{
x {
{ 20116, 10, -4 },
{ 64553, 10, -4 },
{ 55437, 10, -4 },
{ 65317, 10, -4 },
{ 28718, 10, -4 },
{ 55277, 10, -4 },
{ 46616, 10, -4 },
{ 63937, 10, -4 },
{ 37436, 10, -4 },
{ 46457, 10, -4 },
{ 63937, 10, -4 },
{ 46616, 10, -4 },
{ 55277, 10, -4 },
{ 37516, 10, -4 },
{ 55437, 10, -4 },
{ 70116, 10, -4 },
{ 64155, 10, -4 },
{ 28757, 10, -4 },
{ 37516, 10, -4 },
{ 46457, 10, -4 },
{ 37436, 10, -4 },
{ 6993, 10, -3 },
{ 20038, 10, -4 },
{ 37359, 10, -4 },
{ 7992, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 6267, 10, -3 },
{ 70043, 10, -4 },
{ 66057, 10, -4 },
{ 37424, 10, -4 },
{ 50466, 10, -4 },
{ 42484, 10, -4 },
{ 32183, 10, -4 },
{ 76294, 10, -4 },
{ 67192, 10, -4 },
{ 6956, 10, -3 },
{ 61117, 10, -4 },
{ 32183, 10, -4 },
{ 46481, 10, -4 },
{ 32055, 10, -4 },
{ 13929, 10, -4 },
{ 1794, 10, -3 },
{ 39502, 10, -4 },
{ 4346, 10, -3 },
{ 79647, 10, -4 },
{ 86114, 10, -4 },
{ 80194, 10, -4 },
{ 262, 10, -2 },
{ 19976, 10, -4 },
{ 138, 10, -2 },
{ 4352, 10, -3 },
{ 37296, 10, -4 },
{ 3112, 10, -3 }
},
y {
{ 14571, 10, -4 },
{ -44637, 10, -4 },
{ 14568, 10, -4 },
{ -27334, 10, -4 },
{ 29604, 10, -4 },
{ 4153, 10, -4 },
{ -847, 10, -4 },
{ -847, 10, -4 },
{ 14637, 10, -4 },
{ 19846, 10, -4 },
{ -10847, 10, -4 },
{ -10847, 10, -4 },
{ -15847, 10, -4 },
{ 4221, 10, -4 },
{ -26262, 10, -4 },
{ -18631, 10, -4 },
{ 19468, 10, -4 },
{ 19604, 10, -4 },
{ -15916, 10, -4 },
{ -3154, 10, -3 },
{ -26332, 10, -4 },
{ -36206, 10, -4 },
{ 3457, 10, -3 },
{ 34637, 10, -4 },
{ -36648, 10, -4 },
{ 4457, 10, -3 },
{ 44637, 10, -4 },
{ 8346, 10, -4 },
{ -1924, 10, -4 },
{ 4979, 10, -4 },
{ 20837, 10, -4 },
{ 24574, 10, -4 },
{ 24605, 10, -4 },
{ 106, 10, -3 },
{ -18113, 10, -4 },
{ 14063, 10, -4 },
{ 22505, 10, -4 },
{ 24872, 10, -4 },
{ -12754, 10, -4 },
{ -3774, 10, -3 },
{ -29411, 10, -4 },
{ 35624, 10, -4 },
{ 28736, 10, -4 },
{ 28819, 10, -4 },
{ 35737, 10, -4 },
{ -42842, 10, -4 },
{ -36921, 10, -4 },
{ -30454, 10, -4 },
{ 44594, 10, -4 },
{ 5077, 10, -3 },
{ 44546, 10, -4 },
{ 44661, 10, -4 },
{ 50837, 10, -4 },
{ 44613, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
9,
11,
11,
12,
12,
13,
15,
19,
20
},
aid2 {
15,
16,
28,
18,
13,
16,
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 { 642, 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 3
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
80000000000058C1F000001E00000000000D28C19E043EC0F30C1000A803357754008280203102
2008D8213864980820EAC0D191842008608600C8C8071080C00E80000040001200001000048000
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)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro
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)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro
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)-4-acetyl-N,N-d
iethyl-7-methyl-6,6a,8,9-tetrahydroindolo[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)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro
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)-4-ethanoyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahyd
roindolo[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)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro
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/C22H27N3O2/c1-5-24(6-2)22(27)16-10-18-17-8-7-9-19
-21(17)15(13-25(19)14(3)26)11-20(18)23(4)12-16/h7-10,13,16,20H,5-6,11-12H2,1-4
H3/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 "FJOWXGYLIWJFCH-OXQOHEQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "365.21032711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H27N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C(=O)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 "CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C(=
O)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 { 456, 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 "365.21032711"
}
},
count {
heavy-atom 27,
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
}
}
}