PC-Compounds ::= {
{
id {
id cid 66265
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15
},
aid2 {
16,
16,
16,
5,
9,
20,
6,
8,
17,
7,
18,
19,
10,
11,
21,
22,
23,
15,
24,
25,
12,
26,
13,
27,
14,
16,
14,
28,
29,
30,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 8,
bottom 6,
below 17,
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
},
conformers {
{
x {
{ 44641, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 23291, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ -212, 10, -2 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ -169, 10, -2 },
{ -25369, 10, -4 },
{ -231, 10, -2 },
{ -14631, 10, -4 },
{ -35826, 10, -4 },
{ -28923, 10, -4 },
{ 131, 10, -2 },
{ -112, 10, -2 },
{ -31, 10, -2 },
{ 131, 10, -2 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
7,
10,
11,
12,
13
},
aid2 {
4,
10,
11,
12,
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 { 203, 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 4
},
{
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 '00000371E07201800000000000000000000000000000000000003000
00000000000000010000001D00100000000C28C11814320082C000008002204200000200002000
000888800800880820228091118420002090008888071080C00E00000200000000000000040000
000000000000000000'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 "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-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 "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]-2-propanamine"
},
{
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 "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]pr
opan-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 "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-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 "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-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-[(1S)-1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]am
ine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14
)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DBGIVFWFUFKIQN-VIFPVBQESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "231.12348400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H16F3N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "231.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC(C)CC1=CC(=CC=C1)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 "CCN[C@@H](C)CC1=CC(=CC=C1)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 "231.12348400"
}
},
count {
heavy-atom 16,
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 1,
tautomers 1
}
}
}