PC-Compounds ::= {
{
id {
id cid 59875064
},
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
},
element {
f,
f,
o,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
16,
16,
16,
17,
17,
17
},
aid2 {
14,
14,
15,
7,
25,
26,
15,
17,
30,
7,
8,
18,
19,
15,
20,
10,
11,
12,
13,
14,
12,
21,
13,
22,
23,
24,
16,
27,
28,
29,
31,
32,
33
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 6,
bottom 15,
below 20,
parity clockwise,
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
},
conformers {
{
x {
{ 5269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3269, 10, -3 },
{ 25369, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 3403, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 3269, 10, -3 },
{ 2649, 10, -3 },
{ 3269, 10, -3 },
{ 2, 10, 0 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 31569, 10, -4 }
},
y {
{ 3, 10, 0 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ -1, 10, 0 },
{ -3, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -25, 10, -1 },
{ 3, 10, 0 },
{ -4, 10, 0 },
{ -15826, 10, -4 },
{ -8923, 10, -4 },
{ -88, 10, -2 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ -131, 10, -2 },
{ -38, 10, -2 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ -269, 10, -2 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -4, 10, 0 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
8,
9,
9,
10,
11
},
aid2 {
4,
10,
11,
12,
13,
12,
13
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 263, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07321800000000000000000000000000000000000003000
00000000000000010000001F00100000000C28C19814320082C000008802215210000200002000
000888818800880860328091119420002092000888071888C08E40000000000000008000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[4-(1,1-difluoroethyl)phenyl]-N-methyl-prop
anamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[4-(1,1-difluoroethyl)phenyl]-N-methylpropa
namide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[4-(1,1-difluoroethyl)phenyl]-N-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[4-(1,1-difluoroethyl)phenyl]-N-methylpropa
namide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-azanyl-3-[4-[1,1-bis(fluoranyl)ethyl]phenyl]-N-meth
yl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-3-[4-(1,1-difluoroethyl)phenyl]-N-methyl-prop
ionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H16F2N2O/c1-12(13,14)9-5-3-8(4-6-9)7-10(15)11(
17)16-2/h3-6,10H,7,15H2,1-2H3,(H,16,17)/t10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XXROHYSDDRTAOM-JTQLQIEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 14, 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 "242.12306946"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H16F2N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "242.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C1=CC=C(C=C1)CC(C(=O)NC)N)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C1=CC=C(C=C1)C[C@@H](C(=O)NC)N)(F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 551, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "242.12306946"
}
},
count {
heavy-atom 17,
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
}
}
}