PC-Compounds ::= {
{
id {
id cid 10331389
},
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,
f,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15
},
aid2 {
16,
16,
16,
5,
12,
22,
6,
7,
17,
8,
18,
19,
9,
20,
21,
9,
10,
11,
13,
23,
14,
24,
15,
25,
26,
14,
16,
27,
28,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 6,
bottom 7,
below 17,
parity any,
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
},
conformers {
{
x {
{ 3366, 10, -3 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 79939, 10, -4 },
{ 69939, 10, -4 },
{ 64103, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 84939, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 94939, 10, -4 },
{ 2866, 10, -3 },
{ 72756, 10, -4 },
{ 69477, 10, -4 },
{ 61593, 10, -4 },
{ 61593, 10, -4 },
{ 69477, 10, -4 },
{ 83039, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 79113, 10, -4 },
{ 86016, 10, -4 },
{ 31951, 10, -4 },
{ 94939, 10, -4 },
{ 101139, 10, -4 },
{ 94939, 10, -4 }
},
y {
{ 1433, 10, -3 },
{ 1067, 10, -3 },
{ -299, 10, -3 },
{ -433, 10, -3 },
{ -433, 10, -3 },
{ 3717, 10, -4 },
{ -12377, 10, -4 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ 567, 10, -3 },
{ -1433, 10, -3 },
{ -1299, 10, -3 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ -1299, 10, -3 },
{ 567, 10, -3 },
{ -9853, 10, -4 },
{ 6809, 10, -4 },
{ 9386, 10, -4 },
{ -18046, 10, -4 },
{ -1547, 10, -3 },
{ 1039, 10, -4 },
{ 1187, 10, -3 },
{ -2053, 10, -3 },
{ -15111, 10, -4 },
{ -19096, 10, -4 },
{ -1243, 10, -3 },
{ -1919, 10, -3 },
{ -1299, 10, -3 },
{ -679, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
8,
8,
9,
10,
11,
13
},
aid2 {
4,
9,
10,
11,
13,
14,
14
}
}
}
}
}
},
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 { 239, 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 4
},
{
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 2
},
{
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 '00000371C07201800000000000000000000000000001800000003000
00000000000060010000001D00100000000C28C11814320082C000008002204200000200002000
000888800800880820228091118420002090008888071080C00EC0000200001000008000040000
200000200008000000'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-ethyl-5-(trifluoromethyl)indan-2-amine"
},
{
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-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine"
},
{
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-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-i
nden-2-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-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine"
},
{
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-ethyl-5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-amine"
},
{
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 "ethyl-[5-(trifluoromethyl)indan-2-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C12H14F3N/c1-2-16-11-6-8-3-4-10(12(13,14)15)5-9(8
)7-11/h3-5,11,16H,2,6-7H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PHTXVQQRWJXYPP-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 { 31, 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 "229.10783394"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H14F3N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "229.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC1CC2=C(C1)C=C(C=C2)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC1CC2=C(C1)C=C(C=C2)C(F)(F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 12, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "229.10783394"
}
},
count {
heavy-atom 16,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}