PC-Compounds ::= {
{
id {
id cid 10138259
},
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,
55,
56,
57,
58,
59
},
element {
f,
o,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
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,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
29,
29,
30,
30,
31,
32
},
aid2 {
31,
14,
15,
13,
48,
21,
28,
10,
11,
12,
16,
21,
46,
19,
20,
47,
27,
28,
56,
13,
33,
34,
14,
35,
36,
15,
37,
38,
16,
39,
40,
41,
42,
43,
44,
45,
18,
20,
21,
19,
25,
22,
26,
23,
49,
24,
28,
27,
29,
50,
51,
52,
53,
54,
55,
30,
31,
57,
32,
58,
32,
59
},
order {
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 3,
top 16,
bottom 10,
below 39,
parity counterclockwise,
type tetrahedral
},
planar {
left 22,
ltop 19,
lbottom 49,
right 23,
rtop 28,
rbottom 24,
parity opposite,
type planar
}
},
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,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 2, 10, 0 },
{ 151363, 10, -4 },
{ 118399, 10, -4 },
{ 85992, 10, -4 },
{ 71279, 10, -4 },
{ 131807, 10, -4 },
{ 98843, 10, -4 },
{ 75754, 10, -4 },
{ 55443, 10, -4 },
{ 122029, 10, -4 },
{ 134881, 10, -4 },
{ 138511, 10, -4 },
{ 115325, 10, -4 },
{ 144659, 10, -4 },
{ 148289, 10, -4 },
{ 105547, 10, -4 },
{ 82361, 10, -4 },
{ 72418, 10, -4 },
{ 68335, 10, -4 },
{ 84423, 10, -4 },
{ 89065, 10, -4 },
{ 5855, 10, -3 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 67433, 10, -4 },
{ 93552, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 124362, 10, -4 },
{ 116777, 10, -4 },
{ 12874, 10, -3 },
{ 134654, 10, -4 },
{ 140844, 10, -4 },
{ 133259, 10, -4 },
{ 111169, 10, -4 },
{ 142326, 10, -4 },
{ 149911, 10, -4 },
{ 15443, 10, -3 },
{ 148516, 10, -4 },
{ 10788, 10, -3 },
{ 100295, 10, -4 },
{ 100749, 10, -4 },
{ 75096, 10, -4 },
{ 114242, 10, -4 },
{ 54409, 10, -4 },
{ 72808, 10, -4 },
{ 64342, 10, -4 },
{ 62058, 10, -4 },
{ 9102, 10, -3 },
{ 99211, 10, -4 },
{ 96083, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -8566, 10, -4 },
{ 20894, 10, -4 },
{ 10247, 10, -4 },
{ 26051, 10, -4 },
{ -18566, 10, -4 },
{ 25086, 10, -4 },
{ 14439, 10, -4 },
{ -5655, 10, -4 },
{ -26613, 10, -4 },
{ 27182, 10, -4 },
{ 1557, 10, -3 },
{ 32506, 10, -4 },
{ 19763, 10, -4 },
{ 13474, 10, -4 },
{ 3041, 10, -3 },
{ 21859, 10, -4 },
{ 9115, 10, -4 },
{ 10177, 10, -4 },
{ 1049, 10, -4 },
{ -67, 10, -3 },
{ 16535, 10, -4 },
{ -1013, 10, -4 },
{ -10518, 10, -4 },
{ -13566, 10, -4 },
{ 18846, 10, -4 },
{ -4753, 10, -4 },
{ -23566, 10, -4 },
{ -18566, 10, -4 },
{ -8566, 10, -4 },
{ -28566, 10, -4 },
{ -13566, 10, -4 },
{ -23566, 10, -4 },
{ 32927, 10, -4 },
{ 30477, 10, -4 },
{ 14718, 10, -4 },
{ 9375, 10, -4 },
{ 38251, 10, -4 },
{ 35801, 10, -4 },
{ 15162, 10, -4 },
{ 773, 10, -3 },
{ 1018, 10, -3 },
{ 31263, 10, -4 },
{ 36606, 10, -4 },
{ 27603, 10, -4 },
{ 25153, 10, -4 },
{ 8539, 10, -4 },
{ -1182, 10, -3 },
{ 5646, 10, -4 },
{ 3602, 10, -4 },
{ 21937, 10, -4 },
{ 24221, 10, -4 },
{ 15756, 10, -4 },
{ -10413, 10, -4 },
{ -7285, 10, -4 },
{ 906, 10, -4 },
{ -32506, 10, -4 },
{ -2366, 10, -4 },
{ -34766, 10, -4 },
{ -26666, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
13,
17,
17,
18,
24,
24,
27,
29,
30,
31
},
aid2 {
19,
20,
3,
18,
20,
19,
27,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 729, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07BB900000000000000000000000000000162C000003C40
0000000000005801C000001F00100800000C1CE19E0E32C093C99600A803257254008280202502
200899A13864D80A307AC0D591872188609600D8C9C71C88808E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-N-[(2S)-2
-hydroxy-3-morpholino-propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-
2-hydroxy-3-(4-morpholinyl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)me
thyl]-N-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2S)-
2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-ylidene)met
hyl]-2,4-dimethyl-N-[(2S)-3-morpholin-4-yl-2-oxidanyl-propyl]-1H-pyrrole-3-car
boxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-[(Z)-(5-fluoro-2-keto-indolin-3-ylidene)methyl]-N-[(2S)-
2-hydroxy-3-morpholino-propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)2
7-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26
,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CTNPALGJUAXMMC-PMFHANACSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.20163352"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H27FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(NC(=C1C(=O)NCC(CN2CCOCC2)O)C)C=C3C4=C(C=CC(=C4)F)NC3
=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(NC(=C1C(=O)NC[C@@H](CN2CCOCC2)O)C)/C=C\3/C4=C(C=CC(=
C4)F)NC3=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.20163352"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}