PC-Compounds ::= {
{
id {
id cid 9856063
},
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,
o,
o,
n,
n,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
15,
15,
15
},
aid2 {
16,
16,
11,
14,
8,
10,
11,
14,
29,
30,
8,
9,
13,
17,
18,
19,
11,
20,
21,
12,
14,
22,
15,
23,
24,
16,
25,
26,
27,
28
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 13,
bottom 9,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 12,
bottom 14,
below 22,
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
},
conformers {
{
x {
{ 24632, 10, -4 },
{ 40455, 10, -4 },
{ 54921, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3232, 10, -3 },
{ 2923, 10, -3 },
{ 4232, 10, -3 },
{ 3732, 10, -3 },
{ 45411, 10, -4 },
{ 45981, 10, -4 },
{ 26443, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3051, 10, -3 },
{ 35135, 10, -4 },
{ 23566, 10, -4 },
{ 2613, 10, -3 },
{ 48385, 10, -4 },
{ 41672, 10, -4 },
{ 4269, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 20277, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 34402, 10, -4 },
{ 27357, 10, -4 },
{ -3514, 10, -4 },
{ -16302, 10, -4 },
{ -6302, 10, -4 },
{ -31302, 10, -4 },
{ 9086, 10, -4 },
{ -424, 10, -4 },
{ 9086, 10, -4 },
{ -16302, 10, -4 },
{ -424, 10, -4 },
{ -21302, 10, -4 },
{ 17176, 10, -4 },
{ -21302, 10, -4 },
{ -31302, 10, -4 },
{ 26312, 10, -4 },
{ 14611, 10, -4 },
{ 2098, 10, -4 },
{ -5794, 10, -4 },
{ 10375, 10, -4 },
{ 15252, 10, -4 },
{ -13202, 10, -4 },
{ -22379, 10, -4 },
{ -15476, 10, -4 },
{ 16528, 10, -4 },
{ -31302, 10, -4 },
{ -37502, 10, -4 },
{ -31302, 10, -4 },
{ -34402, 10, -4 },
{ -34402, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
7,
10
},
aid2 {
13,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 327, 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 1
},
{
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 '00000371C07331800000000000000000000000000001600000000000
00000000000000000000001F00100000000D28C180140200034000008800215210000000002000
000000018800080040100080201400000096008000000400000800000000000000000000000000
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-[(4R)-4-(2,2-difluorovinyl)-2-oxo-pyrrolidin-1-yl]b
utanamide"
},
{
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-[(4R)-4-(2,2-difluoroethenyl)-2-oxo-1-pyrrolidinyl]
butanamide"
},
{
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-[(4R)-4-(2,2-difluoroethenyl)-2-oxopy
rrolidin-1-yl]butanamide"
},
{
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-[(4R)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]
butanamide"
},
{
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-[(4R)-4-[2,2-bis(fluoranyl)ethenyl]-2-oxidanylidene
-pyrrolidin-1-yl]butanamide"
},
{
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-[(4R)-4-(2,2-difluorovinyl)-2-keto-pyrrolidino]buty
ramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9
(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ANWPENAPCIFDSZ-BQBZGAKWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 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 "232.10233402"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H14F2N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "232.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C(=O)N)N1CC(CC1=O)C=C(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[C@@H](C(=O)N)N1C[C@H](CC1=O)C=C(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 { 634, 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 "232.10233402"
}
},
count {
heavy-atom 16,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}