PC-Compounds ::= {
{
id {
id cid 56151009
},
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,
34,
35,
36,
37,
38,
39
},
element {
f,
f,
f,
f,
o,
n,
n,
c,
c,
c,
c,
c,
c,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24
},
aid2 {
23,
25,
25,
25,
16,
10,
11,
28,
16,
19,
36,
9,
10,
12,
11,
13,
14,
15,
16,
26,
27,
17,
29,
30,
31,
32,
18,
33,
18,
34,
35,
20,
22,
21,
37,
23,
25,
24,
38,
24,
39
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
conformers {
{
x {
{ 101921, 10, -4 },
{ 102386, 10, -4 },
{ 103151, 10, -4 },
{ 88265, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 59674, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 8903, 10, -3 },
{ 75673, 10, -4 },
{ 92136, 10, -4 },
{ 85458, 10, -4 },
{ 95708, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 5864, 10, -3 },
{ 77318, 10, -4 },
{ 71532, 10, -4 },
{ 87384, 10, -4 }
},
y {
{ 22964, 10, -4 },
{ -3489, 10, -4 },
{ 10632, 10, -4 },
{ -2725, 10, -4 },
{ -2233, 10, -4 },
{ -22452, 10, -4 },
{ 14715, 10, -4 },
{ -6357, 10, -4 },
{ -9404, 10, -4 },
{ -14404, 10, -4 },
{ -19404, 10, -4 },
{ 3148, 10, -4 },
{ -4404, 10, -4 },
{ -14404, 10, -4 },
{ -24404, 10, -4 },
{ 521, 10, -3 },
{ -9404, 10, -4 },
{ -19404, 10, -4 },
{ 16778, 10, -4 },
{ 9335, 10, -4 },
{ 11397, 10, -4 },
{ 26283, 10, -4 },
{ 20902, 10, -4 },
{ 28345, 10, -4 },
{ 3954, 10, -4 },
{ 9345, 10, -4 },
{ 4022, 10, -4 },
{ -28345, 10, -4 },
{ 1796, 10, -4 },
{ -20604, 10, -4 },
{ -14404, 10, -4 },
{ -8204, 10, -4 },
{ -30604, 10, -4 },
{ -6304, 10, -4 },
{ -22504, 10, -4 },
{ 1933, 10, -3 },
{ 3441, 10, -4 },
{ 30898, 10, -4 },
{ 34238, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
9,
9,
11,
13,
15,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
10,
11,
9,
10,
11,
13,
15,
17,
18,
18,
20,
22,
21,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 484, 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 5
},
{
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 2
},
{
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 '00000371C07B21C00000000000000000000000000001600000003060
0000000000005801F400001F00100000000C08819E1832C0F2C99000A803257254008280202102
200899213064980820F2C09591842008609400C8C8071C89C09E80000040000200000000008000
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 "N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1H-indo
l-3-yl)acetamide"
},
{
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 "N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1H-indo
l-3-yl)acetamide"
},
{
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 "N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-
1H-indol-3-yl)acetamide"
},
{
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 "N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1H-indo
l-3-yl)acetamide"
},
{
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 "N-[4-fluoranyl-3-(trifluoromethyl)phenyl]-2-(2-methyl-1H-i
ndol-3-yl)ethanamide"
},
{
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 "N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1H-indo
l-3-yl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H14F4N2O/c1-10-13(12-4-2-3-5-16(12)23-10)9-17(
25)24-11-6-7-15(19)14(8-11)18(20,21)22/h2-8,23H,9H2,1H3,(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RUMAXFIPSYWHSH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "350.10422572"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H14F4N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C=C3)F)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC3=CC(=C(C=C3)F)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 "2021.05.07"
},
value fval { 449, 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 "350.10422572"
}
},
count {
heavy-atom 25,
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
}
}
}