PC-Compounds ::= {
{
id {
id cid 69251150
},
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
},
element {
f,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23
},
aid2 {
20,
9,
9,
10,
27,
6,
28,
29,
15,
16,
7,
9,
24,
8,
25,
26,
11,
12,
14,
16,
17,
30,
18,
31,
14,
15,
19,
32,
21,
33,
20,
34,
20,
35,
22,
36,
23,
37,
23,
38,
39
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 9,
bottom 7,
below 24,
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
},
conformers {
{
x {
{ 124603, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 29061, 10, -4 },
{ 115942, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 75932, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 63981, 10, -4 },
{ 75932, 10, -4 },
{ 86671, 10, -4 },
{ 107282, 10, -4 },
{ 93252, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 121312, 10, -4 },
{ 107282, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 17673, 10, -4 },
{ -12327, 10, -4 },
{ 2673, 10, -4 },
{ 12673, 10, -4 },
{ -17327, 10, -4 },
{ 2673, 10, -4 },
{ -2327, 10, -4 },
{ 2673, 10, -4 },
{ -2327, 10, -4 },
{ -2327, 10, -4 },
{ -2327, 10, -4 },
{ 12673, 10, -4 },
{ -2327, 10, -4 },
{ 2673, 10, -4 },
{ -12327, 10, -4 },
{ -12327, 10, -4 },
{ 2673, 10, -4 },
{ 17673, 10, -4 },
{ 302, 10, -3 },
{ 12673, 10, -4 },
{ -17673, 10, -4 },
{ -2119, 10, -4 },
{ -12535, 10, -4 },
{ 5773, 10, -4 },
{ -7076, 10, -4 },
{ -7076, 10, -4 },
{ 8873, 10, -4 },
{ 15773, 10, -4 },
{ 15773, 10, -4 },
{ -8527, 10, -4 },
{ 15773, 10, -4 },
{ 8873, 10, -4 },
{ -15427, 10, -4 },
{ -427, 10, -4 },
{ 23873, 10, -4 },
{ 922, 10, -3 },
{ -23873, 10, -4 },
{ 1002, 10, -4 },
{ -15656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
8,
8,
10,
10,
11,
12,
13,
13,
13,
15,
17,
18,
19,
21,
22
},
aid2 {
15,
16,
4,
11,
12,
14,
16,
17,
18,
14,
15,
19,
21,
20,
20,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 398, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 4
},
{
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 '00000371E07B21000000000000000000000000000000000000003C60
80000000000000B1F400001F00100000000C28C19E0C3CC0F2C81000A803357754008280203112
2008D8A1B874980860F2C09191942008609400C8C8071888808E00000000000200000000000000
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 "(2R)-2-amino-3-(4-fluorophenyl)-N-(3-quinolyl)propanamide"
},
{
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 "(2R)-2-amino-3-(4-fluorophenyl)-N-(3-quinolinyl)propanamide"
},
{
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 "(2R)-2-amino-3-(4-fluorophenyl)-N-quinolin-3
-ylpropanamide"
},
{
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 "(2R)-2-amino-3-(4-fluorophenyl)-N-quinolin-3-ylpropanamide"
},
{
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 "(2R)-2-azanyl-3-(4-fluorophenyl)-N-quinolin-3-yl-propanami
de"
},
{
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 "(2R)-2-amino-3-(4-fluorophenyl)-N-(3-quinolyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H16FN3O/c19-14-7-5-12(6-8-14)9-16(20)18(23)22-
15-10-13-3-1-2-4-17(13)21-11-15/h1-8,10-11,16H,9,20H2,(H,22,23)/t16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XBOMGSNRWJMYMZ-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "309.12774030"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16FN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "309.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CC3=CC=C(C=C3)F)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C=C(C=N2)NC(=O)[C@@H](CC3=CC=C(C=C3)F)N"
},
{
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 { 68, 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 "309.12774030"
}
},
count {
heavy-atom 23,
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
}
}
}