PC-Compounds ::= {
{
id {
id cid 24761173
},
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
},
element {
cl,
f,
o,
o,
o,
n,
n,
n,
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,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
24
},
aid2 {
45,
22,
17,
18,
14,
23,
9,
12,
14,
10,
15,
16,
11,
23,
40,
10,
25,
26,
27,
28,
13,
14,
29,
13,
19,
20,
17,
30,
31,
18,
32,
33,
34,
35,
36,
37,
21,
38,
22,
39,
22,
41,
24,
42,
43,
44
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 13,
bottom 14,
below 29,
parity any,
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,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 89783, 10, -4 },
{ 0, 10, 0 },
{ 57655, 10, -4 },
{ 51279, 10, -4 },
{ 55013, 10, -4 },
{ 35443, 10, -4 },
{ 51441, 10, -4 },
{ 3855, 10, -3 },
{ 3855, 10, -3 },
{ 48335, 10, -4 },
{ 35443, 10, -4 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 41279, 10, -4 },
{ 61226, 10, -4 },
{ 44763, 10, -4 },
{ 64333, 10, -4 },
{ 4787, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 48335, 10, -4 },
{ 51441, 10, -4 },
{ 32411, 10, -4 },
{ 38344, 10, -4 },
{ 54473, 10, -4 },
{ 4854, 10, -3 },
{ 41568, 10, -4 },
{ 67364, 10, -4 },
{ 61432, 10, -4 },
{ 40937, 10, -4 },
{ 39294, 10, -4 },
{ 68158, 10, -4 },
{ 69802, 10, -4 },
{ 41731, 10, -4 },
{ 47664, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 34409, 10, -4 },
{ 3291, 10, -4 },
{ 57335, 10, -4 },
{ 53367, 10, -4 },
{ 45548, 10, -4 },
{ 99783, 10, -4 }
},
y {
{ 41141, 10, -4 },
{ 62265, 10, -4 },
{ 4134, 10, -4 },
{ 52265, 10, -4 },
{ 64436, 10, -4 },
{ 44217, 10, -4 },
{ 23145, 10, -4 },
{ 69817, 10, -4 },
{ 34712, 10, -4 },
{ 3265, 10, -3 },
{ 60312, 10, -4 },
{ 47265, 10, -4 },
{ 57265, 10, -4 },
{ 52265, 10, -4 },
{ 21083, 10, -4 },
{ 15702, 10, -4 },
{ 11577, 10, -4 },
{ 6197, 10, -4 },
{ 42265, 10, -4 },
{ 62265, 10, -4 },
{ 47265, 10, -4 },
{ 57265, 10, -4 },
{ 71879, 10, -4 },
{ 81385, 10, -4 },
{ 33839, 10, -4 },
{ 28516, 10, -4 },
{ 33524, 10, -4 },
{ 38847, 10, -4 },
{ 61274, 10, -4 },
{ 21956, 10, -4 },
{ 27279, 10, -4 },
{ 20581, 10, -4 },
{ 12782, 10, -4 },
{ 6698, 10, -4 },
{ 14498, 10, -4 },
{ 5323, 10, -4 },
{ 0, 10, 0 },
{ 36065, 10, -4 },
{ 68465, 10, -4 },
{ 74432, 10, -4 },
{ 44165, 10, -4 },
{ 79458, 10, -4 },
{ 87278, 10, -4 },
{ 83311, 10, -4 },
{ 41141, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
12,
13,
19,
20,
21
},
aid2 {
8,
13,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 456, 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 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 "2021.05.07"
},
value binary '00000371E07B31000400000000000000000000000001600000003C40
00000000000058010000001F00100000000C28E1980E32C083C004008802255250008200002102
000888818864880A6032C0D5B1972008609600D8C8071C88808E00000000000200000000000000
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-[5-fluoro-1-(2-morpholinoethyl)-2-oxo-indolin-3-yl]aceta
mide;hydrochloride"
},
{
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-[5-fluoro-1-[2-(4-morpholinyl)ethyl]-2-oxo-3H-indol-3-yl
]acetamide;hydrochloride"
},
{
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-[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]acetamide;hydrochloride"
},
{
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-[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxo-3H-indol-3-yl]
acetamide;hydrochloride"
},
{
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-[5-fluoranyl-1-(2-morpholin-4-ylethyl)-2-oxidanylidene-3
H-indol-3-yl]ethanamide;hydrochloride"
},
{
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-[5-fluoro-2-keto-1-(2-morpholinoethyl)indolin-3-yl]aceta
mide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H20FN3O3.ClH/c1-11(21)18-15-13-10-12(17)2-3-14
(13)20(16(15)22)5-4-19-6-8-23-9-7-19;/h2-3,10,15H,4-9H2,1H3,(H,18,21);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FAQGPGQGIRRZQZ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "357.1255474"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H21ClFN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "357.81"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1C2=C(C=CC(=C2)F)N(C1=O)CCN3CCOCC3.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1C2=C(C=CC(=C2)F)N(C1=O)CCN3CCOCC3.Cl"
},
{
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 { 619, 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 "357.1255474"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}