PC-Compounds ::= {
{
id {
id cid 51843003
},
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,
62,
63,
64
},
element {
f,
o,
o,
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
12,
13,
14,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32
},
aid2 {
33,
15,
25,
10,
13,
7,
9,
13,
10,
14,
38,
8,
10,
34,
11,
12,
15,
35,
36,
16,
20,
19,
37,
21,
17,
39,
40,
23,
18,
41,
22,
42,
43,
19,
24,
44,
45,
46,
47,
27,
28,
29,
48,
49,
26,
50,
51,
52,
53,
26,
30,
54,
31,
55,
32,
56,
57,
58,
59,
60,
61,
62,
33,
63,
33,
64
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 10,
below 34,
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 102694, 10, -4 },
{ 52469, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 58061, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 73149, 10, -4 },
{ 2, 10, 0 },
{ 67674, 10, -4 },
{ 45981, 10, -4 },
{ 58626, 10, -4 },
{ 68023, 10, -4 },
{ 7657, 10, -3 },
{ 79577, 10, -4 },
{ 2, 10, 0 },
{ 5587, 10, -3 },
{ 86418, 10, -4 },
{ 89425, 10, -4 },
{ 92846, 10, -4 },
{ 45981, 10, -4 },
{ 50131, 10, -4 },
{ 60747, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 31951, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 7256, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 73163, 10, -4 },
{ 72584, 10, -4 },
{ 77457, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 61829, 10, -4 },
{ 54161, 10, -4 },
{ 4991, 10, -3 },
{ 88538, 10, -4 },
{ 93411, 10, -4 }
},
y {
{ -12036, 10, -4 },
{ 27597, 10, -4 },
{ -509, 10, -3 },
{ -1509, 10, -3 },
{ -9, 10, -3 },
{ 991, 10, -3 },
{ -509, 10, -3 },
{ -1509, 10, -3 },
{ 991, 10, -3 },
{ -9, 10, -3 },
{ -2009, 10, -3 },
{ -2009, 10, -3 },
{ -509, 10, -3 },
{ 1491, 10, -3 },
{ 19307, 10, -4 },
{ -3009, 10, -3 },
{ 2491, 10, -3 },
{ -3509, 10, -3 },
{ -3009, 10, -3 },
{ -1509, 10, -3 },
{ -6826, 10, -4 },
{ 2991, 10, -3 },
{ 22063, 10, -4 },
{ -4509, 10, -3 },
{ 35477, 10, -4 },
{ 32057, 10, -4 },
{ -16223, 10, -4 },
{ 834, 10, -4 },
{ 3991, 10, -3 },
{ 4509, 10, -3 },
{ -1796, 10, -3 },
{ -903, 10, -4 },
{ -103, 10, -2 },
{ 111, 10, -3 },
{ 14165, 10, -4 },
{ 8833, 10, -4 },
{ -1699, 10, -3 },
{ 1301, 10, -3 },
{ 15987, 10, -4 },
{ 9084, 10, -4 },
{ -3319, 10, -3 },
{ 23833, 10, -4 },
{ 30736, 10, -4 },
{ -3319, 10, -3 },
{ -9721, 10, -4 },
{ -1199, 10, -3 },
{ -20459, 10, -4 },
{ 30987, 10, -4 },
{ 24084, 10, -4 },
{ 18246, 10, -4 },
{ -4509, 10, -3 },
{ -5129, 10, -3 },
{ -4509, 10, -3 },
{ 35524, 10, -4 },
{ -20973, 10, -4 },
{ 666, 10, -3 },
{ 3991, 10, -3 },
{ 4611, 10, -3 },
{ 3991, 10, -3 },
{ 46799, 10, -4 },
{ 5105, 10, -3 },
{ 43381, 10, -4 },
{ -23786, 10, -4 },
{ 3847, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
8,
8,
11,
12,
15,
16,
18,
21,
21,
23,
25,
27,
28,
31,
32
},
aid2 {
15,
25,
5,
11,
12,
16,
19,
23,
18,
19,
27,
28,
26,
26,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 637, 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 1
},
{
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 9
},
{
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 '00000371E07B31000000000000000000000000000001200000003060
0000000000000001D000001F00100000000C2CC1980C320483C004408802A15210008208002420
000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000
200000000000000000'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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]
-4-fluoro-N-[(5-methyl-2-furyl)methyl]benzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-
4-fluoro-N-[(5-methyl-2-furanyl)methyl]benzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl
)-2-oxoethyl]-4-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-
4-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylid
ene-ethyl]-4-fluoranyl-N-[(5-methylfuran-2-yl)methyl]benzamide"
},
{
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 "N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl
]-4-fluoro-N-[(5-methyl-2-furyl)methyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H31FN2O3/c1-5-6-15-29-26(31)25(24-14-7-18(2)16
-19(24)3)30(17-23-13-8-20(4)33-23)27(32)21-9-11-22(28)12-10-21/h7-14,16,25H,5-
6,15,17H2,1-4H3,(H,29,31)/t25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CWONPTFBVHLVSN-VWLOTQADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 55, 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 "450.23187102"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H31FN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "450.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=C(O2)C)C(=O)C3=CC=C
(C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)[C@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=C(O2)C)C(=O)C3=
CC=C(C=C3)F"
},
{
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 { 626, 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 "450.23187102"
}
},
count {
heavy-atom 33,
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
}
}
}