PC-Compounds ::= {
{
id {
id cid 69752287
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30
},
aid2 {
21,
14,
17,
8,
14,
39,
9,
40,
41,
17,
30,
45,
19,
23,
10,
17,
31,
11,
12,
32,
13,
33,
34,
14,
35,
36,
16,
37,
38,
15,
18,
19,
20,
21,
22,
23,
42,
24,
25,
43,
26,
27,
44,
46,
28,
47,
28,
48,
29,
49,
29,
50,
51,
52,
53,
54,
55
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 17,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 11,
bottom 12,
below 32,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 37041, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 37041, 10, -4 },
{ 27981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 27981, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 68671, 10, -4 },
{ 31951, 10, -4 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 37113, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 68671, 10, -4 },
{ 37113, 10, -4 },
{ 22623, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 22623, 10, -4 },
{ 14631, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 }
},
y {
{ 47673, 10, -4 },
{ -2327, 10, -4 },
{ -27327, 10, -4 },
{ -2327, 10, -4 },
{ 12673, 10, -4 },
{ -12327, 10, -4 },
{ -47327, 10, -4 },
{ -12327, 10, -4 },
{ 17673, 10, -4 },
{ -17327, 10, -4 },
{ 12673, 10, -4 },
{ 27673, 10, -4 },
{ -27327, 10, -4 },
{ 2673, 10, -4 },
{ -32327, 10, -4 },
{ 32673, 10, -4 },
{ -17327, 10, -4 },
{ -32327, 10, -4 },
{ -42327, 10, -4 },
{ -2698, 10, -3 },
{ 42673, 10, -4 },
{ 27673, 10, -4 },
{ -42327, 10, -4 },
{ -47673, 10, -4 },
{ -32118, 10, -4 },
{ 47673, 10, -4 },
{ 32673, 10, -4 },
{ -42535, 10, -4 },
{ 42673, 10, -4 },
{ -17327, 10, -4 },
{ -9227, 10, -4 },
{ 11473, 10, -4 },
{ -11501, 10, -4 },
{ -18403, 10, -4 },
{ 11597, 10, -4 },
{ 18499, 10, -4 },
{ 26597, 10, -4 },
{ 33499, 10, -4 },
{ 773, 10, -4 },
{ 15773, 10, -4 },
{ 6473, 10, -4 },
{ -29227, 10, -4 },
{ -2078, 10, -3 },
{ 21473, 10, -4 },
{ -6127, 10, -4 },
{ -45427, 10, -4 },
{ -53873, 10, -4 },
{ -28998, 10, -4 },
{ 53873, 10, -4 },
{ 29573, 10, -4 },
{ -45656, 10, -4 },
{ 45773, 10, -4 },
{ -22696, 10, -4 },
{ -20427, 10, -4 },
{ -11957, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
13,
13,
15,
15,
16,
16,
18,
19,
20,
21,
22,
24,
25,
26,
27
},
aid2 {
19,
23,
4,
5,
15,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 575, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB1000000000000000000000000000000000000003C60
80000000000000B1F400001F00100000000C28C19E0C3EC0F2C81000A803357754008280203102
2008D8A1B864980860FAC0D1B1942008609600C8C8071888C08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-amino-4-(2-fluorophenyl)-N-[(1R)-2-(methylamino)-2-oxo-1
-(4-quinolylmethyl)ethyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-amino-4-(2-fluorophenyl)-N-[(2R)-1-(methylamino)-1-oxo-3
-(4-quinolinyl)propan-2-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-amino-4-(2-fluorophenyl)-N-[(2R)-1-(methyl
amino)-1-oxo-3-quinolin-4-ylpropan-2-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-amino-4-(2-fluorophenyl)-N-[(2R)-1-(methylamino)-1-oxo-3
-quinolin-4-ylpropan-2-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-azanyl-4-(2-fluorophenyl)-N-[(2R)-1-(methylamino)-1-oxid
anylidene-3-quinolin-4-yl-propan-2-yl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-amino-4-(2-fluorophenyl)-N-[(1R)-2-keto-2-(methylamino)-
1-(4-quinolylmethyl)ethyl]butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H25FN4O2/c1-26-23(30)21(13-15-10-11-27-20-9-5-
3-7-18(15)20)28-22(29)14-17(25)12-16-6-2-4-8-19(16)24/h2-11,17,21H,12-14,25H2,
1H3,(H,26,30)(H,28,29)/t17?,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IXQKJADFXTVJNI-FBLFFUNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 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 "408.19615422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H25FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CNC(=O)C(CC1=CC=NC2=CC=CC=C12)NC(=O)CC(CC3=CC=CC=C3F)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CNC(=O)[C@@H](CC1=CC=NC2=CC=CC=C12)NC(=O)CC(CC3=CC=CC=C3F)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 971, 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 "408.19615422"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}