PC-Compounds ::= {
{
id {
id cid 69251430
},
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
},
element {
f,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
20,
10,
7,
30,
31,
10,
11,
32,
16,
19,
7,
8,
25,
26,
10,
27,
9,
28,
29,
12,
13,
15,
19,
17,
33,
18,
34,
15,
16,
21,
35,
22,
20,
37,
20,
38,
36,
23,
39,
24,
40,
24,
41,
42
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 6,
bottom 10,
below 27,
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
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 81301, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 95331, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 37673, 10, -4 },
{ -32327, 10, -4 },
{ -22327, 10, -4 },
{ -17327, 10, -4 },
{ -37327, 10, -4 },
{ -7327, 10, -4 },
{ -17327, 10, -4 },
{ -2327, 10, -4 },
{ 7673, 10, -4 },
{ -22327, 10, -4 },
{ -22327, 10, -4 },
{ 12673, 10, -4 },
{ 12673, 10, -4 },
{ -22327, 10, -4 },
{ -17327, 10, -4 },
{ -32327, 10, -4 },
{ 22673, 10, -4 },
{ 22673, 10, -4 },
{ -32327, 10, -4 },
{ 27673, 10, -4 },
{ -1698, 10, -3 },
{ -37673, 10, -4 },
{ -22118, 10, -4 },
{ -32535, 10, -4 },
{ -1501, 10, -4 },
{ -8403, 10, -4 },
{ -23527, 10, -4 },
{ -8153, 10, -4 },
{ -125, 10, -3 },
{ -19227, 10, -4 },
{ -28527, 10, -4 },
{ -11127, 10, -4 },
{ 9573, 10, -4 },
{ 9573, 10, -4 },
{ -11127, 10, -4 },
{ -35427, 10, -4 },
{ 25773, 10, -4 },
{ 25773, 10, -4 },
{ -1078, 10, -3 },
{ -43873, 10, -4 },
{ -18998, 10, -4 },
{ -35656, 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,
7,
9,
9,
11,
11,
12,
13,
14,
14,
14,
16,
17,
18,
21,
22,
23
},
aid2 {
16,
19,
3,
12,
13,
15,
19,
17,
18,
15,
16,
21,
22,
20,
20,
23,
24,
24
}
}
}
}
}
},
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 { 411, 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 5
},
{
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 '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 "2021.10.14"
},
value sval "(2S)-2-amino-4-(4-fluorophenyl)-N-(3-quinolyl)butanamide"
},
{
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 "(2S)-2-amino-4-(4-fluorophenyl)-N-(3-quinolinyl)butanamide"
},
{
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 "(2S)-2-amino-4-(4-fluorophenyl)-N-quinolin-3
-ylbutanamide"
},
{
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 "(2S)-2-amino-4-(4-fluorophenyl)-N-quinolin-3-ylbutanamide"
},
{
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 "(2S)-2-azanyl-4-(4-fluorophenyl)-N-quinolin-3-yl-butanamide"
},
{
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 "(2S)-2-amino-4-(4-fluorophenyl)-N-(3-quinolyl)butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H18FN3O/c20-15-8-5-13(6-9-15)7-10-17(21)19(24)
23-16-11-14-3-1-2-4-18(14)22-12-16/h1-6,8-9,11-12,17H,7,10,21H2,(H,23,24)/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 "PWFABTPZZSVUEM-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "323.14339037"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H18FN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "323.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C(CCC3=CC=C(C=C3)F)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C=C(C=N2)NC(=O)[C@H](CCC3=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 "2021.10.14"
},
value fval { 68, 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 "323.14339037"
}
},
count {
heavy-atom 24,
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
}
}
}