PC-Compounds ::= {
{
id {
id cid 60226297
},
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
f,
f,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30,
33,
33,
33
},
aid2 {
18,
31,
19,
32,
33,
32,
11,
13,
36,
19,
25,
44,
29,
32,
51,
10,
11,
12,
13,
16,
15,
14,
34,
35,
17,
19,
37,
38,
21,
22,
18,
39,
20,
40,
20,
41,
23,
42,
24,
43,
26,
45,
26,
46,
27,
28,
47,
29,
48,
30,
49,
31,
31,
50,
52,
53,
54
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 25093, 10, -4 },
{ 65819, 10, -4 },
{ 69856, 10, -4 },
{ 29785, 10, -4 },
{ 33357, 10, -4 },
{ 60536, 10, -4 },
{ 53392, 10, -4 },
{ 46249, 10, -4 },
{ 60536, 10, -4 },
{ 51074, 10, -4 },
{ 66372, 10, -4 },
{ 63642, 10, -4 },
{ 51074, 10, -4 },
{ 56964, 10, -4 },
{ 76372, 10, -4 },
{ 42413, 10, -4 },
{ 42413, 10, -4 },
{ 33753, 10, -4 },
{ 60071, 10, -4 },
{ 33753, 10, -4 },
{ 81372, 10, -4 },
{ 81372, 10, -4 },
{ 91372, 10, -4 },
{ 91372, 10, -4 },
{ 56499, 10, -4 },
{ 96372, 10, -4 },
{ 4982, 10, -3 },
{ 66284, 10, -4 },
{ 52927, 10, -4 },
{ 6939, 10, -3 },
{ 62712, 10, -4 },
{ 36464, 10, -4 },
{ 2, 10, 0 },
{ 69112, 10, -4 },
{ 67468, 10, -4 },
{ 62462, 10, -4 },
{ 51495, 10, -4 },
{ 53138, 10, -4 },
{ 42413, 10, -4 },
{ 42413, 10, -4 },
{ 28384, 10, -4 },
{ 78272, 10, -4 },
{ 78272, 10, -4 },
{ 47325, 10, -4 },
{ 94472, 10, -4 },
{ 94472, 10, -4 },
{ 102572, 10, -4 },
{ 43754, 10, -4 },
{ 70424, 10, -4 },
{ 75457, 10, -4 },
{ 48175, 10, -4 },
{ 18721, 10, -4 },
{ 13933, 10, -4 },
{ 21279, 10, -4 }
},
y {
{ -23896, 10, -4 },
{ 46068, 10, -4 },
{ 2666, 10, -4 },
{ 47325, 10, -4 },
{ 30376, 10, -4 },
{ -41944, 10, -4 },
{ 8047, 10, -4 },
{ 41944, 10, -4 },
{ -25849, 10, -4 },
{ -28896, 10, -4 },
{ -33896, 10, -4 },
{ -16344, 10, -4 },
{ -38896, 10, -4 },
{ -8901, 10, -4 },
{ -33896, 10, -4 },
{ -23896, 10, -4 },
{ -43896, 10, -4 },
{ -28896, 10, -4 },
{ 604, 10, -4 },
{ -38896, 10, -4 },
{ -42557, 10, -4 },
{ -25236, 10, -4 },
{ -42557, 10, -4 },
{ -25236, 10, -4 },
{ 17552, 10, -4 },
{ -33896, 10, -4 },
{ 24996, 10, -4 },
{ 19615, 10, -4 },
{ 34501, 10, -4 },
{ 2912, 10, -3 },
{ 36563, 10, -4 },
{ 39882, 10, -4 },
{ 45262, 10, -4 },
{ -19264, 10, -4 },
{ -11465, 10, -4 },
{ -47837, 10, -4 },
{ -5981, 10, -4 },
{ -1378, 10, -3 },
{ -17696, 10, -4 },
{ -50096, 10, -4 },
{ -41996, 10, -4 },
{ -47926, 10, -4 },
{ -19867, 10, -4 },
{ 6769, 10, -4 },
{ -47926, 10, -4 },
{ -19867, 10, -4 },
{ -33896, 10, -4 },
{ 23717, 10, -4 },
{ 15, 10, -1 },
{ 30398, 10, -4 },
{ 47837, 10, -4 },
{ 51329, 10, -4 },
{ 43984, 10, -4 },
{ 39196, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
10,
10,
13,
15,
15,
16,
17,
18,
21,
22,
23,
24,
25,
25,
27,
28,
29,
30
},
aid2 {
11,
13,
10,
11,
13,
16,
17,
21,
22,
18,
20,
20,
23,
24,
26,
26,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 675, 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 3
},
{
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 7
},
{
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 '00000371E07B31800000000000000000000000000001600000003060
C000000000005801F400001F00100000000C08819E0A32C8F2C99400A80325725C008280202102
200899213064990820F2C0D1D1842008609400C8C8071889C09E80000000040200000000000008
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 "methyl
N-[2-fluoro-5-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoylamino]phenyl]carba
mate"
},
{
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-[2-fluoro-5-[[3-(5-fluoro-2-phenyl-1H-indol-3-yl)-1-oxop
ropyl]amino]phenyl]carbamic acid methyl ester"
},
{
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 "methyl
N-[2-fluoro-5-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoylamin
o]phenyl]carbamate"
},
{
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 "methyl
N-[2-fluoro-5-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoylamino]phenyl]carba
mate"
},
{
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 "methyl
N-[2-fluoranyl-5-[3-(5-fluoranyl-2-phenyl-1H-indol-3-yl)propanoylamino]phenyl
]carbamate"
},
{
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-[2-fluoro-5-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoy
lamino]phenyl]carbamic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H21F2N3O3/c1-33-25(32)30-22-14-17(8-10-20(22)2
7)28-23(31)12-9-18-19-13-16(26)7-11-21(19)29-24(18)15-5-3-2-4-6-15/h2-8,10-11,
13-14,29H,9,12H2,1H3,(H,28,31)(H,30,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XOCOGDNPOCELOH-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 { 46, 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 "449.15509786"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H21F2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)NC1=C(C=CC(=C1)NC(=O)CCC2=C(NC3=C2C=C(C=C3)F)C4=CC=
CC=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)NC1=C(C=CC(=C1)NC(=O)CCC2=C(NC3=C2C=C(C=C3)F)C4=CC=
CC=C4)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 { 832, 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 "449.15509786"
}
},
count {
heavy-atom 33,
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
}
}
}