PC-Compounds ::= {
{
id {
id cid 51752500
},
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,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35
},
aid2 {
36,
16,
23,
33,
21,
7,
16,
39,
15,
18,
21,
9,
10,
11,
9,
12,
13,
14,
37,
38,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
16,
17,
55,
19,
20,
23,
56,
57,
22,
26,
24,
58,
27,
25,
59,
28,
25,
60,
29,
61,
62,
63,
30,
31,
32,
64,
65,
66,
67,
34,
68,
35,
69,
33,
70,
71,
36,
72,
36,
73
},
order {
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 16,
bottom 17,
below 55,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 112694, 10, -4 },
{ 3866, 10, -3 },
{ 62469, 10, -4 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4366, 10, -3 },
{ 3366, 10, -3 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 68061, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 83149, 10, -4 },
{ 77674, 10, -4 },
{ 55981, 10, -4 },
{ 8657, 10, -3 },
{ 89577, 10, -4 },
{ 78023, 10, -4 },
{ 68626, 10, -4 },
{ 96418, 10, -4 },
{ 99425, 10, -4 },
{ 102846, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 5269, 10, -3 },
{ 4903, 10, -3 },
{ 4676, 10, -3 },
{ 38291, 10, -4 },
{ 28291, 10, -4 },
{ 3056, 10, -3 },
{ 3903, 10, -3 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 55981, 10, -4 },
{ 60131, 10, -4 },
{ 70747, 10, -4 },
{ 7001, 10, -3 },
{ 41951, 10, -4 },
{ 7001, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 8256, 10, -3 },
{ 49781, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 82584, 10, -4 },
{ 87457, 10, -4 },
{ 83163, 10, -4 },
{ 66917, 10, -4 },
{ 98538, 10, -4 },
{ 103411, 10, -4 }
},
y {
{ -9446, 10, -4 },
{ -25, 10, -2 },
{ 30187, 10, -4 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 2616, 10, -3 },
{ 884, 10, -3 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ 21897, 10, -4 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ -4236, 10, -4 },
{ 24653, 10, -4 },
{ -425, 10, -2 },
{ -13633, 10, -4 },
{ 3424, 10, -4 },
{ 34647, 10, -4 },
{ 38067, 10, -4 },
{ -1537, 10, -3 },
{ 1687, 10, -4 },
{ -7709, 10, -4 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ 156, 10, -2 },
{ 2306, 10, -3 },
{ 3153, 10, -3 },
{ 2926, 10, -3 },
{ 1194, 10, -3 },
{ 347, 10, -3 },
{ 574, 10, -3 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 387, 10, -2 },
{ 325, 10, -2 },
{ 263, 10, -2 },
{ 263, 10, -2 },
{ 325, 10, -2 },
{ 387, 10, -2 },
{ 37, 10, -2 },
{ 16755, 10, -4 },
{ 11423, 10, -4 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ 20836, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ -18383, 10, -4 },
{ 925, 10, -3 },
{ 38114, 10, -4 },
{ 44027, 10, -4 },
{ -21196, 10, -4 },
{ 6437, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
15,
17,
17,
19,
20,
22,
23,
24,
27,
27,
28,
30,
31,
32,
34,
35
},
aid2 {
23,
33,
6,
19,
20,
22,
24,
25,
28,
25,
30,
31,
32,
34,
35,
33,
36,
36
}
}
}
}
}
},
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 { 741, 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 '00000371F07B31000000000000000000000000000001200000003060
0000000000000001D000001F00100000000EACE1980E320483C004408802A95290008208002420
000888018E0CC80E663284B53B973928E4D61198A9879899C28FC0000200001000008000040000
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-[(1R)-1-(2,4-dimethylphenyl)-2-oxo-2-(1,1,3,3-tetramethy
lbutylamino)ethyl]-4-fluoro-N-(2-furylmethyl)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-[(1R)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,4-trimethylpen
tan-2-ylamino)ethyl]-4-fluoro-N-(2-furanylmethyl)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-[(1R)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,
4-trimethylpentan-2-ylamino)ethyl]-4-fluoro-N-(furan-2-ylmethyl)benzami
de"
},
{
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-[(1R)-1-(2,4-dimethylphenyl)-2-oxo-2-(2,4,4-trimethylpen
tan-2-ylamino)ethyl]-4-fluoro-N-(furan-2-ylmethyl)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-[(1R)-1-(2,4-dimethylphenyl)-2-oxidanylidene-2-(2,4,4-tr
imethylpentan-2-ylamino)ethyl]-4-fluoranyl-N-(furan-2-ylmethyl)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-[(1R)-1-(2,4-dimethylphenyl)-2-keto-2-(1,1,3,3-tetrameth
ylbutylamino)ethyl]-4-fluoro-N-(2-furfuryl)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/C30H37FN2O3/c1-20-10-15-25(21(2)17-20)26(27(34)32
-30(6,7)19-29(3,4)5)33(18-24-9-8-16-36-24)28(35)22-11-13-23(31)14-12-22/h8-17,
26H,18-19H2,1-7H3,(H,32,34)/t26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PQKMQVOUYLDUHH-AREMUKBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 65, 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 "492.27882121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H37FN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)C(C(=O)NC(C)(C)CC(C)(C)C)N(CC2=CC=CO2)C(=O)
C3=CC=C(C=C3)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(CC2=CC=CO2)C
(=O)C3=CC=C(C=C3)F)C"
},
{
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 "492.27882121"
}
},
count {
heavy-atom 36,
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
}
}
}