PC-Compounds ::= {
{
id {
id cid 58124325
},
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
},
element {
f,
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,
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,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
27,
15,
17,
9,
15,
30,
6,
11,
16,
12,
17,
43,
44,
9,
13,
14,
28,
17,
29,
11,
12,
18,
19,
15,
31,
32,
33,
34,
35,
36,
20,
37,
38,
21,
39,
22,
40,
23,
24,
22,
42,
41,
25,
45,
26,
46,
27,
47,
27,
48
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 8,
bottom 17,
below 29,
parity clockwise,
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,
46,
47,
48
},
conformers {
{
x {
{ 8903, 10, -3 },
{ 43211, 10, -4 },
{ 79244, 10, -4 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 75673, 10, -4 },
{ 56103, 10, -4 },
{ 62781, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 59209, 10, -4 },
{ 46318, 10, -4 },
{ 49889, 10, -4 },
{ 49889, 10, -4 },
{ 72566, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 59674, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 66353, 10, -4 },
{ 62781, 10, -4 },
{ 76138, 10, -4 },
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 62169, 10, -4 },
{ 56714, 10, -4 },
{ 63815, 10, -4 },
{ 65102, 10, -4 },
{ 61135, 10, -4 },
{ 53316, 10, -4 },
{ 45039, 10, -4 },
{ 40251, 10, -4 },
{ 47596, 10, -4 },
{ 43751, 10, -4 },
{ 49684, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 81739, 10, -4 },
{ 71532, 10, -4 },
{ 64427, 10, -4 },
{ 5864, 10, -3 },
{ 80279, 10, -4 },
{ 74492, 10, -4 }
},
y {
{ -33244, 10, -4 },
{ 17552, 10, -4 },
{ 16296, 10, -4 },
{ 12172, 10, -4 },
{ -1549, 10, -3 },
{ -7443, 10, -4 },
{ 33244, 10, -4 },
{ 2912, 10, -3 },
{ 21677, 10, -4 },
{ -2443, 10, -4 },
{ -12443, 10, -4 },
{ 604, 10, -4 },
{ 38625, 10, -4 },
{ 27058, 10, -4 },
{ 1011, 10, -3 },
{ -24996, 10, -4 },
{ 23739, 10, -4 },
{ 2557, 10, -4 },
{ -17443, 10, -4 },
{ -27058, 10, -4 },
{ -2443, 10, -4 },
{ -12443, 10, -4 },
{ -19615, 10, -4 },
{ -36563, 10, -4 },
{ -21677, 10, -4 },
{ -38625, 10, -4 },
{ -31182, 10, -4 },
{ 30398, 10, -4 },
{ 20398, 10, -4 },
{ 7557, 10, -4 },
{ 36699, 10, -4 },
{ 44518, 10, -4 },
{ 40551, 10, -4 },
{ 33124, 10, -4 },
{ 25779, 10, -4 },
{ 20991, 10, -4 },
{ -25869, 10, -4 },
{ -31192, 10, -4 },
{ 8757, 10, -4 },
{ -23643, 10, -4 },
{ -15543, 10, -4 },
{ 657, 10, -4 },
{ 34523, 10, -4 },
{ 37859, 10, -4 },
{ -13722, 10, -4 },
{ -41178, 10, -4 },
{ -17062, 10, -4 },
{ -44518, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
9,
10,
10,
10,
11,
18,
19,
20,
20,
21,
23,
24,
25,
26
},
aid2 {
6,
11,
12,
4,
11,
12,
18,
19,
21,
22,
23,
24,
22,
25,
26,
27,
27
}
}
}
}
}
},
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 { 536, 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 4
},
{
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 2
},
{
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 '00000371E07BB1000000000000000000000000000001600000003060
0000000000005801F400001F00180000000D28C19E0C32C0F2C80000AA03257254009204002782
0018D8A1B864D80860B2C0D5F194A508609E00C8C9071C88808E00000000000200000000000000
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 "N-[(1S)-1-carbamoyl-2-methyl-propyl]-1-[(4-fluorophenyl)me
thyl]indazole-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 "N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophen
yl)methyl]-3-indazolecarboxamide"
},
{
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 "N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-
[(4-fluorophenyl)methyl]indazole-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 "N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophen
yl)methyl]indazole-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 "N-[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]-1-[(
4-fluorophenyl)methyl]indazole-3-carboxamide"
},
{
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 "N-[(1S)-1-carbamoyl-2-methyl-propyl]-1-(4-fluorobenzyl)ind
azole-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/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-
3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26
)(H,23,27)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AKOOIMKXADOPDA-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 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 "368.16485409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H21FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 9, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.16485409"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}