PC-Compounds ::= {
{
id {
id cid 70680018
},
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
},
element {
cl,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
30,
30
},
aid2 {
17,
19,
27,
30,
29,
30,
7,
12,
17,
15,
19,
14,
18,
20,
13,
18,
36,
17,
19,
22,
18,
44,
45,
13,
14,
31,
16,
32,
33,
16,
34,
35,
21,
23,
37,
38,
39,
40,
41,
24,
42,
43,
25,
26,
46,
47,
48,
27,
49,
28,
50,
29,
29,
51,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 14,
bottom 13,
below 31,
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,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 96303, 10, -4 },
{ 23099, 10, -4 },
{ 23099, 10, -4 },
{ 33582, 10, -4 },
{ 19675, 10, -4 },
{ 35668, 10, -4 },
{ 35668, 10, -4 },
{ 53148, 10, -4 },
{ 62088, 10, -4 },
{ 20369, 10, -4 },
{ 70848, 10, -4 },
{ 44328, 10, -4 },
{ 52988, 10, -4 },
{ 44167, 10, -4 },
{ 44328, 10, -4 },
{ 52988, 10, -4 },
{ 26205, 10, -4 },
{ 62168, 10, -4 },
{ 26205, 10, -4 },
{ 53109, 10, -4 },
{ 61648, 10, -4 },
{ 10369, 10, -4 },
{ 4443, 10, -3 },
{ 5369, 10, -4 },
{ 44391, 10, -4 },
{ 35789, 10, -4 },
{ 35712, 10, -4 },
{ 27109, 10, -4 },
{ 27071, 10, -4 },
{ 23691, 10, -4 },
{ 51656, 10, -4 },
{ 41987, 10, -4 },
{ 38076, 10, -4 },
{ 40343, 10, -4 },
{ 48313, 10, -4 },
{ 67421, 10, -4 },
{ 59219, 10, -4 },
{ 55207, 10, -4 },
{ 58548, 10, -4 },
{ 67018, 10, -4 },
{ 64748, 10, -4 },
{ 11446, 10, -4 },
{ 4543, 10, -4 },
{ 76205, 10, -4 },
{ 70872, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 49748, 10, -4 },
{ 35813, 10, -4 },
{ 21752, 10, -4 },
{ 24955, 10, -4 },
{ 17788, 10, -4 }
},
y {
{ 42463, 10, -4 },
{ 35105, 10, -4 },
{ 0, 10, 0 },
{ 82888, 10, -4 },
{ 74787, 10, -4 },
{ 22553, 10, -4 },
{ 12552, 10, -4 },
{ 43245, 10, -4 },
{ 27621, 10, -4 },
{ 17552, 10, -4 },
{ 43004, 10, -4 },
{ 27553, 10, -4 },
{ 22553, 10, -4 },
{ 37968, 10, -4 },
{ 7553, 10, -4 },
{ 12552, 10, -4 },
{ 256, 10, -2 },
{ 38037, 10, -4 },
{ 9505, 10, -4 },
{ 53245, 10, -4 },
{ 7553, 10, -4 },
{ 17552, 10, -4 },
{ 58212, 10, -4 },
{ 8892, 10, -4 },
{ 68212, 10, -4 },
{ 53178, 10, -4 },
{ 73178, 10, -4 },
{ 58145, 10, -4 },
{ 68145, 10, -4 },
{ 83881, 10, -4 },
{ 31859, 10, -4 },
{ 43772, 10, -4 },
{ 36813, 10, -4 },
{ 2803, 10, -4 },
{ 2803, 10, -4 },
{ 24459, 10, -4 },
{ 52192, 10, -4 },
{ 59079, 10, -4 },
{ 2183, 10, -4 },
{ 4453, 10, -4 },
{ 12922, 10, -4 },
{ 23658, 10, -4 },
{ 19673, 10, -4 },
{ 39883, 10, -4 },
{ 49204, 10, -4 },
{ 11992, 10, -4 },
{ 3523, 10, -4 },
{ 5792, 10, -4 },
{ 71332, 10, -4 },
{ 46978, 10, -4 },
{ 55024, 10, -4 },
{ 8995, 10, -3 },
{ 85776, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
10,
10,
12,
23,
23,
25,
26,
27,
28
},
aid2 {
7,
17,
19,
17,
19,
31,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 811, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07BB8000400000000000000000000000001624000003040
80000000000048810000001E00180000000C2CC19807330E83C00400A802244274008208012020
001F88000E8C889D662284F91BB4302A6CD7338EA807B0D0120E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S)-11-amino-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-me
thyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-dion
e;chloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S)-11-amino-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-me
thyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-dion
e;chloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S)-11-amino-12-(1,3-benzodioxol-5-ylmethyl)-4-eth
yl-8-methyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8
,11-diene-3,5-dione;chloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S)-11-amino-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-me
thyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-dion
e;chloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S)-11-azanyl-12-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-8-m
ethyl-2,4,6,10-tetraza-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-dio
ne;chloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S)-11-amino-4-ethyl-8-methyl-12-piperonyl-2,4,6,10-tetra
za-12-azoniatricyclo[7.4.0.02,6]trideca-8,11-diene-3,5-quinone;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22N6O4.ClH/c1-3-23-18(26)24-7-11(2)16-13(25(2
4)19(23)27)9-22(17(20)21-16)8-12-4-5-14-15(6-12)29-10-28-14;/h4-6,13H,3,7-10H2
,1-2H3,(H2,20,21);1H/t13-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GWCUKFVDKVUTLJ-ZOWNYOTGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.1469309"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H23ClN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=O)N2CC(=C3C(N2C1=O)C[N+](=C(N3)N)CC4=CC5=C(C=C4)OCO
5)C.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=O)N2CC(=C3[C@@H](N2C1=O)C[N+](=C(N3)N)CC4=CC5=C(C=C
4)OCO5)C.[Cl-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "434.1469309"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}