PC-Compounds ::= {
{
id {
id cid 2762738
},
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
},
element {
f,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15
},
aid2 {
14,
6,
12,
13,
8,
9,
21,
5,
6,
16,
17,
7,
9,
18,
19,
8,
10,
11,
20,
14,
22,
15,
23,
24,
25,
26,
27,
28,
29,
15,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
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,
28,
29,
30
},
conformers {
{
x {
{ 2, 10, 0 },
{ 71441, 10, -4 },
{ 55443, 10, -4 },
{ 5855, 10, -3 },
{ 55443, 10, -4 },
{ 68335, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81226, 10, -4 },
{ 64763, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 58344, 10, -4 },
{ 52411, 10, -4 },
{ 6854, 10, -3 },
{ 74473, 10, -4 },
{ 67479, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 82505, 10, -4 },
{ 87293, 10, -4 },
{ 79948, 10, -4 },
{ 69378, 10, -4 },
{ 60622, 10, -4 },
{ 60148, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ -1311, 10, -4 },
{ 17809, 10, -4 },
{ -19358, 10, -4 },
{ 6241, 10, -4 },
{ -3264, 10, -4 },
{ 8304, 10, -4 },
{ -6311, 10, -4 },
{ -16311, 10, -4 },
{ -11311, 10, -4 },
{ -1311, 10, -4 },
{ -21311, 10, -4 },
{ 19871, 10, -4 },
{ 25252, 10, -4 },
{ -6311, 10, -4 },
{ -16311, 10, -4 },
{ 12438, 10, -4 },
{ 7115, 10, -4 },
{ 2107, 10, -4 },
{ 743, 10, -3 },
{ -11311, 10, -4 },
{ -25252, 10, -4 },
{ 4889, 10, -4 },
{ -27511, 10, -4 },
{ 13804, 10, -4 },
{ 2115, 10, -3 },
{ 25938, 10, -4 },
{ 29392, 10, -4 },
{ 29866, 10, -4 },
{ 21111, 10, -4 },
{ -19411, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
7,
7,
8,
10,
11,
14
},
aid2 {
8,
9,
7,
9,
8,
10,
11,
14,
15,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 208, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371C07301000000000000000000000000000001600000003000
0000000000005801F000001D00100000000C08C11E0C3EC0F3C99000A003346744008280203102
2008D9A03864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000
040000000000000000'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 "2-(5-fluoro-1H-indol-3-yl)-N,N-dimethyl-ethanamine"
},
{
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 "2-(5-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine"
},
{
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 "2-(5-fluoro-1H-indol-3-yl)-N,N-dimeth
ylethanamine"
},
{
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 "2-(5-fluoro-1H-indol-3-yl)-N,N-dimethylethanamine"
},
{
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 "2-(5-fluoranyl-1H-indol-3-yl)-N,N-dimethyl-ethanamine"
},
{
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 "2-(5-fluoro-1H-indol-3-yl)ethyl-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H15FN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)
12/h3-4,7-8,14H,5-6H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BXYDWQABVPBLBU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "206.12192665"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H15FN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "206.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCC1=CNC2=C1C=C(C=C2)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCC1=CNC2=C1C=C(C=C2)F"
},
{
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 { 19, 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 "206.12192665"
}
},
count {
heavy-atom 15,
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
}
}
}