PC-Compounds ::= {
{
id {
id cid 69718989
},
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
},
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,
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,
11,
12,
12,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26
},
aid2 {
17,
13,
16,
12,
13,
35,
8,
36,
37,
16,
25,
41,
20,
26,
9,
10,
27,
13,
28,
29,
14,
31,
32,
12,
15,
16,
30,
33,
34,
17,
18,
19,
20,
21,
22,
38,
23,
39,
40,
24,
42,
24,
43,
26,
44,
45,
46,
47,
48,
49
},
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 10,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 16,
bottom 15,
below 30,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 68671, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 49272, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 6001, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ -187, 10, -2 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ 244, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ 156, 10, -2 },
{ -144, 10, -2 },
{ -237, 10, -2 },
{ -294, 10, -2 },
{ 456, 10, -2 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ 537, 10, -2 },
{ -537, 10, -2 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ 456, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
11,
14,
14,
15,
15,
17,
18,
19,
21,
22,
23
},
aid2 {
20,
26,
5,
12,
17,
18,
19,
20,
21,
22,
23,
24,
24,
26
}
}
}
}
}
},
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 { 463, 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 '00000371E07BB1000000000000000000000000000000000000003C40
0000000000000001C000001F00100000000D28C19A0C3E8092C81000A802317754008280203102
2008D8A13864980820FAC0D591842008609600C8C8071C88808E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-3-amino-4-(2-fluorophenyl)-N-[(2S)-3-(methylamino)-3-
oxo-2-(3-pyridyl)propyl]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 "(3R)-3-amino-4-(2-fluorophenyl)-N-[(2S)-3-(methylamino)-3-
oxo-2-(3-pyridinyl)propyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-3-amino-4-(2-fluorophenyl)-N-[(2S)-3-(methylamino)-3-oxo-2-pyridin-3-ylpropyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-3-amino-4-(2-fluorophenyl)-N-[(2S)-3-(methylamino)-3-
oxo-2-pyridin-3-ylpropyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-3-azanyl-4-(2-fluorophenyl)-N-[(2S)-3-(methylamino)-3
-oxidanylidene-2-pyridin-3-yl-propyl]butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-3-amino-4-(2-fluorophenyl)-N-[(2S)-3-keto-3-(methylam
ino)-2-(3-pyridyl)propyl]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/C19H23FN4O2/c1-22-19(26)16(14-6-4-8-23-11-14)12-2
4-18(25)10-15(21)9-13-5-2-3-7-17(13)20/h2-8,11,15-16H,9-10,12,21H2,1H3,(H,22,2
6)(H,24,25)/t15-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HBFAPODZCSHDIS-HZPDHXFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 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 "358.18050415"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H23FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.4"
},
{
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(CNC(=O)CC(CC1=CC=CC=C1F)N)C2=CN=CC=C2"
},
{
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](CNC(=O)C[C@@H](CC1=CC=CC=C1F)N)C2=CN=CC=C2"
},
{
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 "358.18050415"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}