PC-Compounds ::= {
{
id {
id cid 60196290
},
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
element {
f,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
16,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
33,
17,
28,
35,
69,
37,
70,
38,
71,
37,
38,
18,
24,
25,
17,
19,
44,
15,
16,
27,
28,
56,
14,
15,
17,
39,
16,
20,
22,
21,
19,
40,
41,
42,
43,
45,
46,
47,
23,
48,
49,
50,
51,
26,
28,
29,
52,
53,
30,
54,
55,
27,
31,
32,
57,
58,
59,
60,
61,
62,
33,
63,
34,
64,
34,
65,
36,
37,
66,
38,
67,
68
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 17,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 4,
top 36,
bottom 37,
below 66,
parity any,
type tetrahedral
},
planar {
left 21,
ltop 16,
lbottom 48,
right 23,
rtop 28,
rbottom 26,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 0, 10, 0 },
{ 65992, 10, -4 },
{ 51279, 10, -4 },
{ 65886, 10, -4 },
{ 83206, 10, -4 },
{ 39905, 10, -4 },
{ 74546, 10, -4 },
{ 48566, 10, -4 },
{ 102029, 10, -4 },
{ 78843, 10, -4 },
{ 55754, 10, -4 },
{ 35443, 10, -4 },
{ 62361, 10, -4 },
{ 52418, 10, -4 },
{ 64423, 10, -4 },
{ 48335, 10, -4 },
{ 69065, 10, -4 },
{ 95325, 10, -4 },
{ 85547, 10, -4 },
{ 47433, 10, -4 },
{ 3855, 10, -3 },
{ 73552, 10, -4 },
{ 35443, 10, -4 },
{ 111807, 10, -4 },
{ 98956, 10, -4 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 41279, 10, -4 },
{ 118511, 10, -4 },
{ 10566, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 65886, 10, -4 },
{ 57226, 10, -4 },
{ 74546, 10, -4 },
{ 48566, 10, -4 },
{ 60149, 10, -4 },
{ 92993, 10, -4 },
{ 100577, 10, -4 },
{ 8788, 10, -3 },
{ 80295, 10, -4 },
{ 80749, 10, -4 },
{ 52808, 10, -4 },
{ 44342, 10, -4 },
{ 42058, 10, -4 },
{ 34409, 10, -4 },
{ 7102, 10, -3 },
{ 79211, 10, -4 },
{ 76083, 10, -4 },
{ 109475, 10, -4 },
{ 117059, 10, -4 },
{ 95147, 10, -4 },
{ 93476, 10, -4 },
{ 37369, 10, -4 },
{ 123112, 10, -4 },
{ 122668, 10, -4 },
{ 113911, 10, -4 },
{ 11026, 10, -3 },
{ 109816, 10, -4 },
{ 10106, 10, -3 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 3291, 10, -4 },
{ 71255, 10, -4 },
{ 61211, 10, -4 },
{ 5324, 10, -3 },
{ 60517, 10, -4 },
{ 88576, 10, -4 },
{ 34536, 10, -4 }
},
y {
{ 262, 10, -2 },
{ 60816, 10, -4 },
{ 162, 10, -2 },
{ 106572, 10, -4 },
{ 116572, 10, -4 },
{ 121572, 10, -4 },
{ 131572, 10, -4 },
{ 106572, 10, -4 },
{ 61948, 10, -4 },
{ 49204, 10, -4 },
{ 29111, 10, -4 },
{ 8153, 10, -4 },
{ 43881, 10, -4 },
{ 44943, 10, -4 },
{ 34096, 10, -4 },
{ 35815, 10, -4 },
{ 513, 10, -2 },
{ 54528, 10, -4 },
{ 56624, 10, -4 },
{ 53612, 10, -4 },
{ 33752, 10, -4 },
{ 30012, 10, -4 },
{ 24247, 10, -4 },
{ 59852, 10, -4 },
{ 71464, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 162, 10, -2 },
{ 67272, 10, -4 },
{ 78884, 10, -4 },
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 116572, 10, -4 },
{ 121572, 10, -4 },
{ 121572, 10, -4 },
{ 116572, 10, -4 },
{ 49673, 10, -4 },
{ 48784, 10, -4 },
{ 51234, 10, -4 },
{ 62369, 10, -4 },
{ 59919, 10, -4 },
{ 43305, 10, -4 },
{ 56703, 10, -4 },
{ 58987, 10, -4 },
{ 50521, 10, -4 },
{ 38367, 10, -4 },
{ 24353, 10, -4 },
{ 27481, 10, -4 },
{ 35672, 10, -4 },
{ 54108, 10, -4 },
{ 56558, 10, -4 },
{ 76356, 10, -4 },
{ 68563, 10, -4 },
{ 2259, 10, -4 },
{ 63115, 10, -4 },
{ 71872, 10, -4 },
{ 71428, 10, -4 },
{ 74727, 10, -4 },
{ 83484, 10, -4 },
{ 8304, 10, -3 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 81, 10, -2 },
{ 113472, 10, -4 },
{ 126322, 10, -4 },
{ 126322, 10, -4 },
{ 103472, 10, -4 },
{ 119672, 10, -4 },
{ 118472, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
13,
26,
26,
27,
31,
32,
33,
35
},
aid2 {
17,
27,
31,
32,
33,
34,
34,
4
}
}
}
}
}
},
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 { 883, 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 10
},
{
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 5
},
{
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 10
},
{
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 '00000371F07BB9000000000000000000000000000001620000003000
00000000000058010000001F00100800000D1CE1980E32C883C00200A80325F25C028200002102
000888817864C8097036C0959194600865B600C9C9875F88808E00000000000200000000000000
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-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-indolin-3
-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic
acid"
},
{
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-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-
3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic
acid"
},
{
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-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2
-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carbox
amide;2-hydroxybutanedioic acid"
},
{
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-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-
3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-hydroxybutanedioic
acid"
},
{
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-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoranyl-2-oxidanylid
ene-1H-indol-3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;2-oxidany
lbutanedioic acid"
},
{
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-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-keto-indolin-
3-ylidene)methyl]-2,4-dimethyl-3H-pyrrole-3-carboxamide;malic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-1
3(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7
-8,11-12,20H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-1
2-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GFZBJFWXHCSNPX-HBPAQXCTSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.23332757"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33FN4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CCNC(=O)C1C(=C(N=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C.C(
C(C(=O)O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CCNC(=O)C1C(=C(N=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C
.C(C(C(=O)O)O)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 169, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.23332757"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}