PC-Compounds ::= {
{
id {
id cid 70177022
},
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
},
element {
f,
o,
o,
n,
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
33
},
aid2 {
32,
14,
18,
11,
12,
40,
14,
15,
43,
13,
45,
46,
18,
20,
51,
26,
29,
10,
12,
13,
34,
11,
35,
36,
14,
37,
38,
39,
41,
42,
16,
18,
44,
17,
47,
48,
19,
49,
50,
21,
22,
23,
26,
24,
52,
25,
53,
27,
54,
28,
55,
28,
56,
57,
29,
30,
58,
31,
32,
59,
33,
60,
33,
61
},
order {
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 14,
bottom 10,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 18,
bottom 16,
below 44,
parity counterclockwise,
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,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 2, 10, 0 },
{ 107263, 10, -4 },
{ 81282, 10, -4 },
{ 125058, 10, -4 },
{ 98602, 10, -4 },
{ 140762, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 12675, 10, -3 },
{ 116968, 10, -4 },
{ 115923, 10, -4 },
{ 13175, 10, -3 },
{ 130817, 10, -4 },
{ 107263, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 63961, 10, -4 },
{ 107263, 10, -4 },
{ 89942, 10, -4 },
{ 55301, 10, -4 },
{ 107263, 10, -4 },
{ 89942, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 98602, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 132941, 10, -4 },
{ 110768, 10, -4 },
{ 11632, 10, -3 },
{ 116248, 10, -4 },
{ 136766, 10, -4 },
{ 135898, 10, -4 },
{ 126348, 10, -4 },
{ 124801, 10, -4 },
{ 13125, 10, -3 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 143284, 10, -4 },
{ 144407, 10, -4 },
{ 87822, 10, -4 },
{ 83836, 10, -4 },
{ 100723, 10, -4 },
{ 104708, 10, -4 },
{ 72622, 10, -4 },
{ 112632, 10, -4 },
{ 84573, 10, -4 },
{ 55301, 10, -4 },
{ 112632, 10, -4 },
{ 84573, 10, -4 },
{ 69331, 10, -4 },
{ 98602, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 }
},
y {
{ -5824, 10, -4 },
{ 3935, 10, -4 },
{ -21066, 10, -4 },
{ -6998, 10, -4 },
{ -11066, 10, -4 },
{ -3327, 10, -3 },
{ -6065, 10, -4 },
{ -26066, 10, -4 },
{ -2309, 10, -3 },
{ -21011, 10, -4 },
{ -11066, 10, -4 },
{ -1443, 10, -3 },
{ -32225, 10, -4 },
{ -6065, 10, -4 },
{ -6065, 10, -4 },
{ 3935, 10, -4 },
{ 8935, 10, -4 },
{ -11066, 10, -4 },
{ 18934, 10, -4 },
{ -11066, 10, -4 },
{ 23934, 10, -4 },
{ 23934, 10, -4 },
{ -6065, 10, -4 },
{ 33934, 10, -4 },
{ 33934, 10, -4 },
{ -21066, 10, -4 },
{ -11066, 10, -4 },
{ 38934, 10, -4 },
{ -21066, 10, -4 },
{ -5719, 10, -4 },
{ -26412, 10, -4 },
{ -10857, 10, -4 },
{ -21274, 10, -4 },
{ -23414, 10, -4 },
{ -21011, 10, -4 },
{ -27177, 10, -4 },
{ -4874, 10, -4 },
{ -18074, 10, -4 },
{ -9822, 10, -4 },
{ -934, 10, -4 },
{ -33725, 10, -4 },
{ -3841, 10, -3 },
{ -17266, 10, -4 },
{ -12266, 10, -4 },
{ -38934, 10, -4 },
{ -28255, 10, -4 },
{ 9761, 10, -4 },
{ 2858, 10, -4 },
{ 3108, 10, -4 },
{ 10011, 10, -4 },
{ 135, 10, -4 },
{ 20834, 10, -4 },
{ 20834, 10, -4 },
{ 135, 10, -4 },
{ 37034, 10, -4 },
{ 37034, 10, -4 },
{ -24166, 10, -4 },
{ 45134, 10, -4 },
{ 481, 10, -4 },
{ -32612, 10, -4 },
{ -24394, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
11,
15,
19,
19,
20,
20,
21,
22,
23,
24,
25,
27,
27,
29,
30,
31,
32
},
aid2 {
26,
29,
13,
14,
5,
21,
22,
23,
26,
24,
25,
27,
28,
28,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 659, 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 8
},
{
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 '00000371E07BB1000000000000000000000000000001600000003C60
80000000000000B1F400001F00100000000D28C19E0C3CC0F2C81000A803357754008280203112
2008D8A1B874980860F2C0D1B1942008609600C8C8071889808E00000000000200000000000000
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 "(2R,4R)-4-(aminomethyl)-N-[(1R)-1-[(6-fluoro-3-quinolyl)ca
rbamoyl]-3-phenyl-propyl]pyrrolidine-2-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 "(2R,4R)-4-(aminomethyl)-N-[(2R)-1-[(6-fluoro-3-quinolinyl)
amino]-1-oxo-4-phenylbutan-2-yl]-2-pyrrolidinecarboxamide"
},
{
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 "(2R,4R)-4-(aminomethyl)-N-[(2R
)-1-[(6-fluoroquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carb
oxamide"
},
{
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 "(2R,4R)-4-(aminomethyl)-N-[(2R)-1-[(6-fluoroquinolin-3-yl)
amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-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 "(2R,4R)-4-(aminomethyl)-N-[(2R)-1-[(6-fluoranylquinolin-3-
yl)amino]-1-oxidanylidene-4-phenyl-butan-2-yl]pyrrolidine-2-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 "(2R,4R)-4-(aminomethyl)-N-[(1R)-1-[(6-fluoro-3-quinolyl)ca
rbamoyl]-3-phenyl-propyl]pyrrolidine-2-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/C25H28FN5O2/c26-19-7-9-21-18(11-19)12-20(15-29-21
)30-24(32)22(8-6-16-4-2-1-3-5-16)31-25(33)23-10-17(13-27)14-28-23/h1-5,7,9,11-
12,15,17,22-23,28H,6,8,10,13-14,27H2,(H,30,32)(H,31,33)/t17-,22-,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JBORCNKQEZCKFC-NLSFWIRASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "449.22270331"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H28FN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "449.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(CNC1C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CN=C4C=CC(=CC4=C3)F
)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H](CN[C@H]1C(=O)N[C@H](CCC2=CC=CC=C2)C(=O)NC3=CN=C4C
=CC(=CC4=C3)F)CN"
},
{
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 { 109, 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 "449.22270331"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}