PC-Compounds ::= {
{
id {
id cid 125559
},
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
},
element {
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
13,
13,
13,
14,
14
},
aid2 {
11,
14,
12,
14,
4,
13,
22,
5,
6,
15,
7,
16,
17,
8,
18,
19,
8,
9,
10,
11,
20,
12,
21,
12,
23,
24,
25,
26,
27
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 25836, 10, -4 },
{ 25836, 10, -4 },
{ 77917, 10, -4 },
{ 67917, 10, -4 },
{ 62081, 10, -4 },
{ 62081, 10, -4 },
{ 52619, 10, -4 },
{ 52619, 10, -4 },
{ 43958, 10, -4 },
{ 43958, 10, -4 },
{ 35298, 10, -4 },
{ 35298, 10, -4 },
{ 82917, 10, -4 },
{ 2, 10, 0 },
{ 70734, 10, -4 },
{ 67455, 10, -4 },
{ 59571, 10, -4 },
{ 59571, 10, -4 },
{ 67455, 10, -4 },
{ 43958, 10, -4 },
{ 43958, 10, -4 },
{ 81017, 10, -4 },
{ 77548, 10, -4 },
{ 86017, 10, -4 },
{ 88286, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 }
},
y {
{ 8047, 10, -4 },
{ -8047, 10, -4 },
{ -0, 10, 0 },
{ 0, 10, 0 },
{ 8047, 10, -4 },
{ -8047, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -866, 10, -3 },
{ -0, 10, 0 },
{ 5523, 10, -4 },
{ 1114, 10, -3 },
{ 13716, 10, -4 },
{ -13716, 10, -4 },
{ -1114, 10, -3 },
{ 162, 10, -2 },
{ -162, 10, -2 },
{ 5369, 10, -4 },
{ -1176, 10, -3 },
{ -1403, 10, -3 },
{ -556, 10, -3 },
{ 4147, 10, -4 },
{ -4147, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
11
},
aid2 {
8,
9,
10,
11,
12,
12
}
}
}
}
}
},
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 { 201, 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 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 '00000371C07230000000000000000000000000000001A20000003000
00000000000068010000001E00100000000C2CC19807320E82C004008002204200000208002020
000088800E88881D262284B11BA4302224D0110EA80790D0B30EA0000100001040004000020000
208000200008000000'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 "N-methyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-am
ine"
},
{
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 "N-methyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-am
ine"
},
{
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 "N-methyl-6,7-dihydro-5H-cyclopenta[f][1,3]be
nzodioxol-6-amine"
},
{
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 "N-methyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-am
ine"
},
{
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 "N-methyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-am
ine"
},
{
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 "6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl(methyl)a
mine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H13NO2/c1-12-9-2-7-4-10-11(14-6-13-10)5-8(7)3-
9/h4-5,9,12H,2-3,6H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KNZKMFXEUONVMF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 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 "191.094628657"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H13NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "191.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC1CC2=CC3=C(C=C2C1)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC1CC2=CC3=C(C=C2C1)OCO3"
},
{
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 { 305, 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 "191.094628657"
}
},
count {
heavy-atom 14,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}